Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-54439.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= 54441. 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=methanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=3,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=3,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75089116 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09117 -24.81195 -24.80126 -19.23152 -14.49534 Alpha occ. eigenvalues -- -14.42712 -14.42488 -14.41003 -14.39612 -10.33300 Alpha occ. eigenvalues -- -10.32882 -10.32532 -10.32455 -10.30310 -10.29504 Alpha occ. eigenvalues -- -10.29072 -10.29019 -10.28665 -10.28429 -10.28216 Alpha occ. eigenvalues -- -10.27749 -10.27069 -10.27048 -10.26831 -10.26784 Alpha occ. eigenvalues -- -10.26105 -10.26001 -10.25838 -10.25762 -10.25449 Alpha occ. eigenvalues -- -10.23206 -8.05972 -5.99668 -5.99302 -5.99041 Alpha occ. eigenvalues -- -1.26761 -1.26255 -1.11938 -1.07408 -1.01790 Alpha occ. eigenvalues -- -0.94425 -0.93961 -0.91065 -0.90816 -0.87516 Alpha occ. eigenvalues -- -0.85522 -0.84217 -0.82881 -0.80451 -0.79374 Alpha occ. eigenvalues -- -0.78339 -0.76695 -0.75795 -0.69951 -0.68544 Alpha occ. eigenvalues -- -0.66871 -0.65631 -0.65105 -0.64937 -0.62838 Alpha occ. eigenvalues -- -0.61694 -0.61416 -0.58380 -0.58166 -0.56444 Alpha occ. eigenvalues -- -0.55886 -0.55687 -0.54235 -0.53555 -0.52065 Alpha occ. eigenvalues -- -0.51058 -0.49953 -0.49748 -0.48960 -0.48520 Alpha occ. eigenvalues -- -0.48008 -0.47686 -0.46621 -0.46128 -0.45961 Alpha occ. eigenvalues -- -0.45259 -0.45018 -0.44879 -0.44187 -0.44040 Alpha occ. eigenvalues -- -0.43271 -0.42479 -0.42108 -0.41469 -0.40035 Alpha occ. eigenvalues -- -0.39874 -0.39464 -0.39389 -0.38562 -0.38176 Alpha occ. eigenvalues -- -0.37721 -0.37352 -0.36987 -0.36068 -0.35600 Alpha occ. eigenvalues -- -0.35168 -0.34919 -0.31733 -0.31684 -0.30580 Alpha occ. eigenvalues -- -0.30111 -0.29996 -0.29801 -0.28617 -0.27973 Alpha occ. eigenvalues -- -0.27394 -0.25597 -0.24582 Alpha virt. eigenvalues -- -0.06491 -0.03292 -0.02007 -0.01452 0.00006 Alpha virt. eigenvalues -- 0.01186 0.01568 0.03443 0.03554 0.05750 Alpha virt. eigenvalues -- 0.08490 0.09213 0.10422 0.10698 0.11101 Alpha virt. eigenvalues -- 0.12432 0.13080 0.13871 0.14000 0.14716 Alpha virt. eigenvalues -- 0.15556 0.15632 0.16028 0.16428 0.17371 Alpha virt. eigenvalues -- 0.17523 0.17751 0.18226 0.18504 0.18703 Alpha virt. eigenvalues -- 0.19019 0.19998 0.20305 0.21007 0.21824 Alpha virt. eigenvalues -- 0.22825 0.23254 0.23656 0.24184 0.25214 Alpha virt. eigenvalues -- 0.25456 0.26278 0.27036 0.27373 0.28467 Alpha virt. eigenvalues -- 0.29150 0.30467 0.30741 0.31325 0.32185 Alpha virt. eigenvalues -- 0.33183 0.33654 0.34498 0.35412 0.37033 Alpha virt. eigenvalues -- 0.37650 0.39368 0.39707 0.40427 0.40941 Alpha virt. eigenvalues -- 0.43899 0.44242 0.45278 0.47423 0.48486 Alpha virt. eigenvalues -- 0.49401 0.50049 0.50768 0.51278 0.51984 Alpha virt. eigenvalues -- 0.52415 0.53509 0.53879 0.54069 0.54601 Alpha virt. eigenvalues -- 0.54675 0.55472 0.55851 0.56461 0.56977 Alpha virt. eigenvalues -- 0.57400 0.57930 0.58267 0.58871 0.59024 Alpha virt. eigenvalues -- 0.59338 0.59544 0.59864 0.60519 0.60569 Alpha virt. eigenvalues -- 0.60812 0.61570 0.61828 0.62658 0.63135 Alpha virt. eigenvalues -- 0.64237 0.64497 0.65729 0.66114 0.66304 Alpha virt. eigenvalues -- 0.66545 0.67031 0.67499 0.68483 0.69413 Alpha virt. eigenvalues -- 0.70730 0.70964 0.71558 0.72626 0.73241 Alpha virt. eigenvalues -- 0.73375 0.74602 0.75057 0.75960 0.77350 Alpha virt. eigenvalues -- 0.77694 0.78335 0.78858 0.79276 0.79587 Alpha virt. eigenvalues -- 0.80165 0.80475 0.80589 0.81239 0.82246 Alpha virt. eigenvalues -- 0.82776 0.82998 0.83247 0.83675 0.84673 Alpha virt. eigenvalues -- 0.84863 0.85101 0.85707 0.86325 0.87021 Alpha virt. eigenvalues -- 0.87620 0.87903 0.88624 0.88931 0.89283 Alpha virt. eigenvalues -- 0.89941 0.90165 0.90981 0.91568 0.92506 Alpha virt. eigenvalues -- 0.93293 0.93386 0.94505 0.94939 0.95316 Alpha virt. eigenvalues -- 0.96260 0.97134 0.97343 0.98648 0.99435 Alpha virt. eigenvalues -- 1.00749 1.01427 1.02616 1.02812 1.03009 Alpha virt. eigenvalues -- 1.04235 1.05776 1.07721 1.09223 1.10742 Alpha virt. eigenvalues -- 1.11427 1.11596 1.12154 1.12702 1.13792 Alpha virt. eigenvalues -- 1.14595 1.15654 1.17247 1.17876 1.18642 Alpha virt. eigenvalues -- 1.19447 1.20562 1.21188 1.21689 1.22738 Alpha virt. eigenvalues -- 1.23447 1.24285 1.25551 1.27487 1.28058 Alpha virt. eigenvalues -- 1.28959 1.29776 1.29971 1.31390 1.31692 Alpha virt. eigenvalues -- 1.33669 1.33777 1.35273 1.35633 1.36529 Alpha virt. eigenvalues -- 1.37203 1.37400 1.37702 1.38213 1.38426 Alpha virt. eigenvalues -- 1.39144 1.39936 1.41009 1.41616 1.42863 Alpha virt. eigenvalues -- 1.43770 1.43838 1.44871 1.46434 1.47721 Alpha virt. eigenvalues -- 1.47996 1.49227 1.50149 1.50733 1.50982 Alpha virt. eigenvalues -- 1.51818 1.52441 1.52991 1.54540 1.54875 Alpha virt. eigenvalues -- 1.56077 1.57819 1.60158 1.61451 1.63365 Alpha virt. eigenvalues -- 1.64437 1.67007 1.67818 1.68881 1.70110 Alpha virt. eigenvalues -- 1.70916 1.74502 1.75636 1.75844 1.76763 Alpha virt. eigenvalues -- 1.77648 1.77971 1.78853 1.79819 1.80614 Alpha virt. eigenvalues -- 1.80865 1.81225 1.82434 1.82761 1.83838 Alpha virt. eigenvalues -- 1.84031 1.84955 1.86154 1.86937 1.87646 Alpha virt. eigenvalues -- 1.88232 1.89325 1.89550 1.90539 1.91578 Alpha virt. eigenvalues -- 1.92549 1.92943 1.93403 1.93959 1.94382 Alpha virt. eigenvalues -- 1.95083 1.95184 1.95719 1.96273 1.97036 Alpha virt. eigenvalues -- 1.97223 1.97766 1.98196 1.99038 1.99578 Alpha virt. eigenvalues -- 2.01378 2.01754 2.03139 2.04101 2.05655 Alpha virt. eigenvalues -- 2.06091 2.07137 2.07502 2.08163 2.08859 Alpha virt. eigenvalues -- 2.10352 2.10910 2.11319 2.12231 2.12419 Alpha virt. eigenvalues -- 2.12839 2.14417 2.15309 2.16378 2.16719 Alpha virt. eigenvalues -- 2.17651 2.19047 2.21754 2.23243 2.23579 Alpha virt. eigenvalues -- 2.24147 2.25107 2.26011 2.27473 2.27655 Alpha virt. eigenvalues -- 2.28462 2.29014 2.29686 2.30331 2.31066 Alpha virt. eigenvalues -- 2.31639 2.32793 2.33282 2.33854 2.34533 Alpha virt. eigenvalues -- 2.35804 2.36039 2.37068 2.37441 2.38228 Alpha virt. eigenvalues -- 2.40184 2.40543 2.41177 2.41359 2.42103 Alpha virt. eigenvalues -- 2.42537 2.44208 2.45347 2.45726 2.46764 Alpha virt. eigenvalues -- 2.48553 2.49656 2.50069 2.50741 2.51161 Alpha virt. eigenvalues -- 2.51802 2.52469 2.53129 2.54314 2.55065 Alpha virt. eigenvalues -- 2.56760 2.57779 2.58354 2.58805 2.59656 Alpha virt. eigenvalues -- 2.60048 2.60898 2.62377 2.63301 2.63862 Alpha virt. eigenvalues -- 2.64412 2.65514 2.66245 2.66605 2.66879 Alpha virt. eigenvalues -- 2.67381 2.69878 2.70076 2.71243 2.71562 Alpha virt. eigenvalues -- 2.73001 2.74361 2.75787 2.76659 2.76896 Alpha virt. eigenvalues -- 2.78742 2.79242 2.81116 2.82668 2.83373 Alpha virt. eigenvalues -- 2.84311 2.84420 2.85965 2.87876 2.89446 Alpha virt. eigenvalues -- 2.90789 2.92270 2.92880 2.94358 2.95786 Alpha virt. eigenvalues -- 2.97377 2.98473 3.03460 3.05317 3.06643 Alpha virt. eigenvalues -- 3.07389 3.08311 3.09599 3.10274 3.14440 Alpha virt. eigenvalues -- 3.15813 3.18946 3.19310 3.20786 3.22824 Alpha virt. eigenvalues -- 3.24853 3.26832 3.27960 3.31062 3.34863 Alpha virt. eigenvalues -- 3.37633 3.38227 3.40156 3.41291 3.47599 Alpha virt. eigenvalues -- 3.48907 3.49642 3.50179 3.51154 3.53163 Alpha virt. eigenvalues -- 3.54336 3.58682 3.60291 3.79111 3.80929 Alpha virt. eigenvalues -- 3.85490 3.97923 4.05304 4.07601 4.08054 Alpha virt. eigenvalues -- 4.11700 4.13027 4.15136 4.17079 4.17345 Alpha virt. eigenvalues -- 4.20396 4.24770 4.26937 4.29105 4.32927 Alpha virt. eigenvalues -- 4.35491 4.39942 4.42612 4.44497 4.46013 Alpha virt. eigenvalues -- 4.47465 4.49481 4.55314 4.65711 4.66446 Alpha virt. eigenvalues -- 4.70467 4.77867 4.88911 4.92999 5.34170 Alpha virt. eigenvalues -- 5.78506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271933 -0.000067 0.000000 -0.000419 -0.000012 -0.000004 2 F -0.000067 9.099666 0.000000 0.000018 -0.000027 -0.000001 3 F 0.000000 0.000000 9.090593 0.000000 -0.000000 -0.000000 4 O -0.000419 0.000018 0.000000 8.236368 -0.002796 0.002949 5 N -0.000012 -0.000027 -0.000000 -0.002796 6.738491 0.290570 6 N -0.000004 -0.000001 -0.000000 0.002949 0.290570 6.792303 7 N -0.000000 -0.000000 0.000000 -0.000068 -0.076851 -0.069404 8 N -0.081789 -0.000000 0.000000 -0.015830 -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 0.000357 -0.120026 0.472321 11 C 0.000000 0.000009 -0.000001 0.000885 0.380210 -0.107659 12 C 0.001351 -0.006739 0.000000 -0.060518 0.238235 -0.055124 13 C 0.001471 0.001835 -0.000033 0.231809 -0.053130 -0.002398 14 C -0.058484 -0.007503 0.000000 -0.048827 0.004084 -0.000016 15 C 0.000593 -0.000106 -0.000000 -0.006149 -0.000096 0.000000 16 C 0.312733 0.000269 -0.000000 -0.010323 0.000044 -0.000048 17 C 0.316487 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.085807 0.000000 0.000000 0.000495 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003157 0.000000 0.000000 0.000086 0.000000 -0.000005 21 C 0.000239 -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 -0.000220 -0.061273 0.003650 -0.051817 -0.004020 0.000061 27 C 0.000003 0.002919 -0.038554 -0.008989 0.000841 0.000017 28 C 0.000000 -0.000059 0.286828 0.000755 -0.000011 0.000001 29 C 0.000000 0.002972 -0.043556 -0.000007 0.000012 0.000000 30 C -0.000001 -0.042590 0.003387 -0.000061 -0.000003 0.000000 31 C -0.000024 0.280454 0.000108 0.003000 -0.000953 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005410 -0.047862 33 H -0.000000 -0.000090 -0.000000 0.000030 -0.041906 0.003059 34 H 0.000982 0.000002 0.000000 0.285550 -0.000783 0.003170 35 H -0.001889 0.016000 -0.000000 0.003468 -0.000001 -0.000002 36 H -0.027675 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 0.000119 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000756 0.015726 -0.000034 0.000006 42 H -0.000000 -0.000019 -0.000929 0.000000 0.000000 -0.000000 43 H 0.000000 0.000073 -0.000018 0.000000 0.000000 0.000000 44 H 0.000124 0.014618 -0.000000 0.003286 -0.032427 0.002848 45 H -0.000997 0.000124 -0.000000 -0.002027 -0.034799 0.005354 46 H 0.000116 -0.000005 0.000000 0.012019 -0.000002 -0.000000 47 H 0.002618 -0.000002 0.000000 0.000164 0.000001 -0.000000 48 H -0.000240 0.000055 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081789 -0.000000 -0.000000 0.000000 0.001351 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006739 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000068 -0.015830 -0.000000 0.000357 0.000885 -0.060518 5 N -0.076851 -0.000027 -0.000000 -0.120026 0.380210 0.238235 6 N -0.069404 -0.000035 -0.000000 0.472321 -0.107659 -0.055124 7 N 6.769085 0.000000 0.000000 0.455009 0.508706 0.005938 8 N 0.000000 6.963881 -0.000000 0.000001 -0.000004 -0.005513 9 N 0.000000 -0.000000 6.731682 -0.000000 -0.000000 0.000000 10 C 0.455009 0.000001 -0.000000 4.719914 -0.128518 0.008881 11 C 0.508706 -0.000004 -0.000000 -0.128518 4.706682 -0.037783 12 C 0.005938 -0.005513 0.000000 0.008881 -0.037783 5.089674 13 C 0.000012 -0.002863 0.000000 0.000245 -0.004078 0.335629 14 C -0.000000 -0.062107 0.000000 0.000006 0.000123 -0.071890 15 C 0.000000 -0.004832 -0.000000 -0.000000 -0.000000 0.005263 16 C -0.000000 0.405284 0.000000 0.000001 -0.000011 -0.008293 17 C 0.000000 -0.104197 -0.000000 0.000000 0.000000 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-0.000034 35 H 0.000003 0.000768 0.000180 0.004768 -0.003134 -0.003408 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 -0.004789 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507385 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.515844 -0.019418 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019418 0.511015 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.540952 -0.026342 -0.025218 47 H -0.000000 -0.000001 -0.000003 -0.026342 0.543661 -0.025459 48 H -0.000001 -0.000006 -0.000003 -0.025218 -0.025459 0.540885 Mulliken charges: 1 1 S 0.345754 2 F -0.300520 3 F -0.300720 4 O -0.589149 5 N -0.289995 6 N -0.290089 7 N -0.521395 8 N -0.528100 9 N -0.531688 10 C 0.181033 11 C 0.276244 12 C -0.116672 13 C 0.238258 14 C -0.172267 15 C -0.380120 16 C 0.055548 17 C -0.398067 18 C 0.266697 19 C 0.281294 20 C 0.054758 21 C -0.155140 22 C -0.115880 23 C 0.031262 24 C -0.112308 25 C -0.145027 26 C -0.052210 27 C -0.186878 28 C 0.356051 29 C -0.190092 30 C -0.183031 31 C 0.334423 32 H 0.164023 33 H 0.188949 34 H 0.351666 35 H 0.172745 36 H 0.210521 37 H 0.165518 38 H 0.177218 39 H 0.176382 40 H 0.170849 41 H 0.178655 42 H 0.173937 43 H 0.177093 44 H 0.184476 45 H 0.184826 46 H 0.154951 47 H 0.152618 48 H 0.153599 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.345754 2 F -0.300520 3 F -0.300720 4 O -0.237483 5 N -0.289995 6 N -0.290089 7 N -0.521395 8 N -0.528100 9 N -0.531688 10 C 0.345055 11 C 0.465193 12 C 0.252630 13 C 0.238258 14 C 0.000478 15 C 0.081048 16 C 0.055548 17 C -0.187547 18 C 0.266697 19 C 0.281294 20 C 0.054758 21 C 0.010379 22 C 0.061338 23 C 0.031262 24 C 0.064075 25 C 0.025823 26 C -0.052210 27 C -0.008223 28 C 0.356051 29 C -0.016156 30 C -0.005938 31 C 0.334423 Electronic spatial extent (au): = 99888.7180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0503 Y= 0.9481 Z= -3.2716 Tot= 11.5633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4613 YY= -188.4038 ZZ= -230.9227 XY= -90.5102 XZ= -84.2239 YZ= -7.3697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4680 YY= 17.5255 ZZ= -24.9934 XY= -90.5102 XZ= -84.2239 YZ= -7.3697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.2037 YYY= -4964.0643 ZZZ= -3859.0269 XYY= -941.9607 XXY= -1657.5844 XXZ= -1195.1526 XZZ= -943.4990 YZZ= -1543.1377 YYZ= -1191.1147 XYZ= -526.7330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.1609 YYYY= -91268.2759 ZZZZ= -58175.5076 XXXY= -2150.7557 XXXZ= -2759.6614 YYYX= -11046.4437 YYYZ= -26850.4177 ZZZX= -11839.7945 ZZZY= -23657.3370 XXYY= -15931.8663 XXZZ= -10706.8588 YYZZ= -21436.7478 XXYZ= -8351.7070 YYXZ= -4707.3572 ZZXY= -5095.5723 N-N= 3.123340387785D+03 E-N=-1.044630738299D+04 KE= 1.781245112740D+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 0.001029462 -0.000616585 0.000616783 2 9 0.001588353 -0.000504488 -0.000740585 3 9 0.002988543 -0.000898835 -0.001584505 4 8 0.003493817 0.000168255 0.000813487 5 7 0.001222143 0.001951555 -0.002073641 6 7 0.000803780 0.001452270 -0.001341059 7 7 0.002771721 0.000075274 0.001284563 8 7 0.002316794 0.000109473 -0.000644275 9 7 0.001190080 -0.000634837 0.001003026 10 6 0.002842151 0.000102426 0.001924371 11 6 -0.005389023 -0.002701286 -0.000392060 12 6 -0.002868712 -0.000960694 -0.000218737 13 6 -0.002322951 0.000649314 -0.000956079 14 6 -0.000053546 0.000510060 0.000084030 15 6 0.000261755 0.000205410 -0.000147637 16 6 -0.001922524 0.000499341 0.000356536 17 6 -0.000218377 0.000022293 -0.000186139 18 6 -0.000442381 0.000317213 -0.000122128 19 6 -0.001821764 0.001044186 -0.001706715 20 6 -0.000465345 0.000057485 -0.000354734 21 6 -0.000859874 0.000565084 0.000978496 22 6 -0.000199605 -0.000074729 0.001580756 23 6 -0.000198791 0.000105348 -0.000093679 24 6 0.001707786 -0.000602427 -0.000843615 25 6 0.000596516 -0.000101818 -0.000340408 26 6 -0.000160403 0.000241885 0.000538319 27 6 0.000621044 0.000197030 -0.000381595 28 6 -0.003547262 0.000992617 0.002071231 29 6 0.000511648 -0.000118281 -0.000367027 30 6 -0.000182352 0.000039463 0.000016256 31 6 -0.001262183 0.000407273 0.000595989 32 1 0.000399676 0.000023684 0.000276887 33 1 -0.000334312 -0.000072369 0.000392557 34 1 -0.001701301 -0.001627943 0.000665829 35 1 0.000382840 -0.000386093 0.000183118 36 1 -0.000425113 0.000182438 0.000109618 37 1 0.000214559 -0.000362780 0.000166225 38 1 -0.000584544 0.000246006 -0.000134206 39 1 -0.000127226 0.000029636 -0.000497418 40 1 0.000385990 -0.000314447 0.000061775 41 1 -0.000012593 -0.000255709 -0.000465608 42 1 -0.000384081 0.000168121 -0.000082402 43 1 0.000220786 -0.000004622 -0.000223470 44 1 0.000522988 -0.000226124 0.000531199 45 1 -0.000496518 0.000214336 -0.000383272 46 1 -0.000027946 -0.000438798 0.000065299 47 1 0.000195281 0.000372957 0.000027451 48 1 -0.000258987 -0.000047571 -0.000062808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389023 RMS 0.001117619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004746855 RMS 0.000722970 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=-8.08985030D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05411505 RMS(Int)= 0.00060028 Iteration 2 RMS(Cart)= 0.00102601 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00054 0.00000 -0.00173 -0.00173 3.28306 R2 3.24011 -0.00089 0.00000 -0.00275 -0.00275 3.23736 R3 2.56050 -0.00181 0.00000 -0.00335 -0.00335 2.55715 R4 2.52903 0.00348 0.00000 0.00604 0.00604 2.53507 R5 2.64236 0.00254 0.00000 0.00553 0.00553 2.64788 R6 1.83970 0.00145 0.00000 0.00275 0.00275 1.84245 R7 2.54718 0.00180 0.00000 0.00292 0.00292 2.55011 R8 2.54703 -0.00291 0.00000 -0.00545 -0.00546 2.54158 R9 2.72223 0.00242 0.00000 0.00611 0.00611 2.72834 R10 2.49499 0.00034 0.00000 0.00060 0.00060 2.49559 R11 2.56417 0.00025 0.00000 0.00080 0.00081 2.56498 R12 2.48921 0.00475 0.00000 0.00772 0.00771 2.49692 R13 2.46143 0.00089 0.00000 0.00140 0.00140 2.46283 R14 2.60218 0.00046 0.00000 0.00103 0.00103 2.60320 R15 2.19536 0.00168 0.00000 0.00132 0.00132 2.19668 R16 2.04345 0.00049 0.00000 0.00135 0.00135 2.04480 R17 2.04361 -0.00014 0.00000 -0.00038 -0.00038 2.04322 R18 2.93458 -0.00011 0.00000 -0.00038 -0.00038 2.93420 R19 2.06391 -0.00067 0.00000 -0.00194 -0.00194 2.06197 R20 2.06349 -0.00035 0.00000 -0.00101 -0.00101 2.06248 R21 2.95692 -0.00093 0.00000 -0.00352 -0.00352 2.95339 R22 2.87879 0.00070 0.00000 0.00231 0.00231 2.88111 R23 2.89643 -0.00001 0.00000 -0.00002 -0.00002 2.89641 R24 2.83987 -0.00020 0.00000 -0.00061 -0.00061 2.83925 R25 2.06796 -0.00056 0.00000 -0.00163 -0.00163 2.06632 R26 2.06381 0.00023 0.00000 0.00065 0.00065 2.06446 R27 2.06605 -0.00036 0.00000 -0.00105 -0.00105 2.06500 R28 2.06512 0.00005 0.00000 0.00014 0.00014 2.06525 R29 2.59065 0.00027 0.00000 0.00053 0.00052 2.59117 R30 2.04152 0.00027 0.00000 0.00076 0.00076 2.04227 R31 2.77591 -0.00020 0.00000 -0.00055 -0.00055 2.77535 R32 2.70208 -0.00103 0.00000 -0.00249 -0.00249 2.69958 R33 2.64787 0.00115 0.00000 0.00253 0.00253 2.65040 R34 2.64667 0.00138 0.00000 0.00302 0.00302 2.64969 R35 2.61635 -0.00018 0.00000 -0.00036 -0.00036 2.61600 R36 2.05133 -0.00026 0.00000 -0.00073 -0.00073 2.05061 R37 2.64769 0.00116 0.00000 0.00256 0.00256 2.65025 R38 2.04998 -0.00004 0.00000 -0.00011 -0.00011 2.04986 R39 2.64581 0.00097 0.00000 0.00212 0.00212 2.64793 R40 2.61839 -0.00031 0.00000 -0.00066 -0.00066 2.61774 R41 2.05004 0.00006 0.00000 0.00018 0.00018 2.05022 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00070 0.00000 0.00153 0.00153 2.63706 R44 2.63741 0.00010 0.00000 0.00025 0.00025 2.63766 R45 2.62010 -0.00012 0.00000 -0.00025 -0.00025 2.61985 R46 2.04634 -0.00006 0.00000 -0.00017 -0.00017 2.04617 R47 2.61967 -0.00010 0.00000 -0.00025 -0.00025 2.61942 R48 2.62786 -0.00014 0.00000 -0.00033 -0.00033 2.62753 R49 2.04871 0.00009 0.00000 0.00025 0.00025 2.04896 R50 2.61662 0.00031 0.00000 0.00064 0.00064 2.61726 R51 2.04945 -0.00008 0.00000 -0.00022 -0.00022 2.04923 A1 1.56306 0.00031 0.00000 0.00070 0.00071 1.56376 A2 1.86598 -0.00155 0.00000 -0.00963 -0.00963 1.85635 A3 1.91385 -0.00054 0.00000 -0.00299 -0.00300 1.91086 A4 2.10033 0.00178 0.00000 0.00753 0.00753 2.10786 A5 2.26789 -0.00124 0.00000 -0.00450 -0.00450 2.26339 A6 1.78418 0.00238 0.00000 0.00890 0.00891 1.79309 A7 1.78338 0.00098 0.00000 0.00577 0.00576 1.78915 A8 1.96180 -0.00108 0.00000 -0.00381 -0.00380 1.95800 A9 2.01442 -0.00246 0.00000 -0.01015 -0.01015 2.00427 A10 2.11997 0.00121 0.00000 0.00496 0.00496 2.12493 A11 2.14877 0.00125 0.00000 0.00520 0.00520 2.15397 A12 1.92892 -0.00036 0.00000 -0.00150 -0.00151 1.92740 A13 2.14588 -0.00022 0.00000 -0.00173 -0.00173 2.14415 A14 2.20838 0.00058 0.00000 0.00321 0.00321 2.21159 A15 1.96580 -0.00095 0.00000 -0.00391 -0.00391 1.96189 A16 1.90864 -0.00015 0.00000 -0.00387 -0.00387 1.90476 A17 1.85130 0.00077 0.00000 0.00714 0.00714 1.85845 A18 1.92474 0.00067 0.00000 0.00277 0.00276 1.92750 A19 1.91332 0.00004 0.00000 0.00116 0.00116 1.91449 A20 1.89768 -0.00038 0.00000 -0.00322 -0.00321 1.89447 A21 1.92254 0.00008 0.00000 -0.00315 -0.00320 1.91934 A22 1.92547 -0.00075 0.00000 -0.00814 -0.00818 1.91729 A23 1.86721 0.00052 0.00000 0.00778 0.00780 1.87502 A24 1.91168 -0.00022 0.00000 -0.00437 -0.00441 1.90727 A25 1.91134 -0.00030 0.00000 0.00104 0.00106 1.91240 A26 1.92521 0.00069 0.00000 0.00715 0.00716 1.93238 A27 1.94209 0.00054 0.00000 0.00121 0.00119 1.94328 A28 1.92901 -0.00149 0.00000 -0.01160 -0.01160 1.91742 A29 1.88492 0.00046 0.00000 0.00560 0.00560 1.89053 A30 1.91195 0.00061 0.00000 0.00107 0.00105 1.91300 A31 1.90544 -0.00046 0.00000 0.00057 0.00055 1.90599 A32 1.88936 0.00034 0.00000 0.00341 0.00342 1.89278 A33 1.91877 0.00046 0.00000 0.00376 0.00376 1.92253 A34 1.93068 -0.00046 0.00000 -0.00414 -0.00414 1.92654 A35 1.92973 0.00011 0.00000 0.00105 0.00105 1.93077 A36 1.89881 -0.00008 0.00000 -0.00125 -0.00124 1.89757 A37 1.89355 -0.00002 0.00000 0.00234 0.00233 1.89588 A38 1.89149 -0.00001 0.00000 -0.00176 -0.00177 1.88972 A39 1.98183 0.00041 0.00000 0.00182 0.00181 1.98364 A40 2.13496 0.00112 0.00000 0.00448 0.00445 2.13941 A41 2.16616 -0.00152 0.00000 -0.00605 -0.00608 2.16008 A42 1.92789 -0.00018 0.00000 -0.00105 -0.00105 1.92683 A43 2.11019 -0.00029 0.00000 -0.00179 -0.00179 2.10840 A44 2.24474 0.00047 0.00000 0.00296 0.00296 2.24769 A45 1.99012 0.00055 0.00000 0.00233 0.00233 1.99246 A46 2.08774 -0.00021 0.00000 -0.00091 -0.00091 2.08682 A47 2.20519 -0.00033 0.00000 -0.00138 -0.00138 2.20381 A48 2.11724 -0.00042 0.00000 -0.00175 -0.00175 2.11549 A49 2.09232 -0.00011 0.00000 -0.00048 -0.00048 2.09183 A50 2.07362 0.00053 0.00000 0.00224 0.00224 2.07586 A51 2.10929 -0.00033 0.00000 -0.00131 -0.00131 2.10798 A52 2.09591 0.00049 0.00000 0.00269 0.00269 2.09860 A53 2.07777 -0.00016 0.00000 -0.00131 -0.00132 2.07645 A54 2.09247 -0.00058 0.00000 -0.00243 -0.00243 2.09004 A55 2.10264 -0.00037 0.00000 -0.00288 -0.00288 2.09976 A56 2.08802 0.00095 0.00000 0.00532 0.00532 2.09334 A57 2.09510 -0.00043 0.00000 -0.00181 -0.00181 2.09329 A58 2.09872 -0.00081 0.00000 -0.00333 -0.00333 2.09539 A59 2.08936 0.00125 0.00000 0.00514 0.00514 2.09450 A60 2.09363 -0.00089 0.00000 -0.00388 -0.00388 2.08975 A61 2.08825 0.00096 0.00000 0.00515 0.00514 2.09339 A62 2.10131 -0.00007 0.00000 -0.00127 -0.00127 2.10003 A63 2.10793 0.00003 0.00000 0.00026 0.00026 2.10818 A64 2.07903 0.00049 0.00000 0.00299 0.00299 2.08202 A65 2.09621 -0.00052 0.00000 -0.00325 -0.00325 2.09296 A66 2.09791 0.00085 0.00000 0.00332 0.00332 2.10123 A67 2.14081 -0.00024 0.00000 -0.00103 -0.00104 2.13977 A68 2.04427 -0.00060 0.00000 -0.00223 -0.00223 2.04204 A69 2.09514 0.00003 0.00000 0.00021 0.00020 2.09535 A70 2.08364 0.00038 0.00000 0.00235 0.00234 2.08599 A71 2.10437 -0.00040 0.00000 -0.00251 -0.00252 2.10185 A72 2.07350 -0.00059 0.00000 -0.00233 -0.00233 2.07116 A73 2.07598 0.00013 0.00000 0.00055 0.00055 2.07653 A74 2.13371 0.00046 0.00000 0.00178 0.00179 2.13549 A75 2.06508 -0.00034 0.00000 -0.00165 -0.00165 2.06343 A76 2.09559 0.00059 0.00000 0.00347 0.00347 2.09906 A77 2.12251 -0.00026 0.00000 -0.00182 -0.00182 2.12069 A78 2.08186 0.00008 0.00000 0.00032 0.00032 2.08218 A79 2.12239 -0.00035 0.00000 -0.00208 -0.00208 2.12031 A80 2.07893 0.00027 0.00000 0.00176 0.00176 2.08070 A81 2.08466 -0.00046 0.00000 -0.00187 -0.00187 2.08279 A82 2.05221 0.00009 0.00000 0.00029 0.00029 2.05250 A83 2.14631 0.00037 0.00000 0.00158 0.00158 2.14789 A84 3.13966 0.00012 0.00000 0.00661 0.00661 3.14627 A85 3.14459 -0.00014 0.00000 -0.00800 -0.00800 3.13659 D1 -0.00070 -0.00003 0.00000 -0.00293 -0.00294 -0.00364 D2 3.11845 0.00011 0.00000 0.00887 0.00892 3.12737 D3 0.00740 0.00002 0.00000 0.00188 0.00189 0.00929 D4 -3.10735 -0.00008 0.00000 -0.00261 -0.00260 -3.10995 D5 1.18138 0.00081 0.00000 0.05262 0.05263 1.23400 D6 -0.93122 0.00152 0.00000 0.06543 0.06541 -0.86581 D7 -3.02568 0.00080 0.00000 0.05671 0.05672 -2.96896 D8 0.00521 -0.00001 0.00000 -0.00096 -0.00096 0.00424 D9 3.10102 -0.00005 0.00000 -0.00042 -0.00042 3.10060 D10 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-0.00164 -0.00164 0.01067 D29 3.13711 0.00003 0.00000 0.00113 0.00113 3.13824 D30 0.87250 0.00092 0.00000 0.06240 0.06240 0.93490 D31 2.99333 -0.00010 0.00000 0.04744 0.04744 3.04076 D32 -1.17646 0.00042 0.00000 0.05416 0.05416 -1.12230 D33 3.01004 0.00055 0.00000 0.05667 0.05666 3.06670 D34 -1.15232 -0.00047 0.00000 0.04170 0.04170 -1.11062 D35 0.96108 0.00005 0.00000 0.04842 0.04842 1.00950 D36 -1.18431 0.00052 0.00000 0.05515 0.05515 -1.12916 D37 0.93652 -0.00050 0.00000 0.04019 0.04019 0.97671 D38 3.04991 0.00002 0.00000 0.04691 0.04691 3.09682 D39 -1.03206 -0.00046 0.00000 -0.02154 -0.02152 -1.05357 D40 1.09632 -0.00034 0.00000 -0.02738 -0.02735 1.06897 D41 -3.12307 -0.00050 0.00000 -0.02651 -0.02650 3.13361 D42 3.13207 0.00007 0.00000 -0.00955 -0.00957 3.12250 D43 -1.02274 0.00019 0.00000 -0.01540 -0.01540 -1.03815 D44 1.04105 0.00002 0.00000 -0.01453 -0.01455 1.02650 D45 1.02708 0.00015 0.00000 -0.01256 -0.01257 1.01452 D46 -3.12773 0.00026 0.00000 -0.01841 -0.01840 3.13706 D47 -1.06393 0.00010 0.00000 -0.01754 -0.01755 -1.08148 D48 -0.02767 0.00001 0.00000 0.02465 0.02467 -0.00300 D49 3.13598 -0.00003 0.00000 0.02158 0.02159 -3.12562 D50 2.05570 0.00023 0.00000 0.02597 0.02597 2.08166 D51 -1.06384 0.00019 0.00000 0.02289 0.02289 -1.04095 D52 -2.12230 0.00021 0.00000 0.02573 0.02572 -2.09658 D53 1.04135 0.00016 0.00000 0.02265 0.02264 1.06398 D54 0.99845 -0.00040 0.00000 0.00093 0.00093 0.99938 D55 3.09590 -0.00050 0.00000 -0.00084 -0.00084 3.09506 D56 -1.09186 -0.00074 0.00000 -0.00505 -0.00506 -1.09692 D57 -1.13980 0.00070 0.00000 0.01406 0.01407 -1.12574 D58 0.95765 0.00060 0.00000 0.01229 0.01229 0.96994 D59 3.05308 0.00036 0.00000 0.00807 0.00808 3.06115 D60 3.07725 0.00021 0.00000 0.00896 0.00896 3.08621 D61 -1.10848 0.00011 0.00000 0.00719 0.00719 -1.10129 D62 0.98694 -0.00013 0.00000 0.00298 0.00297 0.98992 D63 2.35729 0.00008 0.00000 0.02542 0.02542 2.38271 D64 -0.80915 0.00027 0.00000 0.03861 0.03860 -0.77055 D65 -1.77988 0.00018 0.00000 0.01994 0.01995 -1.75993 D66 1.33686 0.00037 0.00000 0.03314 0.03314 1.37000 D67 0.29621 0.00017 0.00000 0.02325 0.02325 0.31946 D68 -2.87023 0.00036 0.00000 0.03644 0.03644 -2.83379 D69 -0.01258 -0.00002 0.00000 -0.00061 -0.00061 -0.01319 D70 -3.13605 -0.00007 0.00000 -0.00361 -0.00361 -3.13966 D71 3.09954 0.00008 0.00000 0.00423 0.00423 3.10378 D72 -0.02393 0.00003 0.00000 0.00123 0.00124 -0.02269 D73 2.86340 0.00000 0.00000 0.00118 0.00118 2.86458 D74 -0.28177 0.00004 0.00000 0.00327 0.00327 -0.27850 D75 -0.29723 0.00006 0.00000 0.00436 0.00436 -0.29287 D76 2.84078 0.00009 0.00000 0.00645 0.00645 2.84723 D77 3.12547 0.00006 0.00000 0.00290 0.00290 3.12837 D78 -0.03851 0.00014 0.00000 0.00646 0.00646 -0.03204 D79 -0.01258 0.00002 0.00000 0.00084 0.00083 -0.01174 D80 3.10664 0.00010 0.00000 0.00440 0.00440 3.11103 D81 -3.12851 -0.00007 0.00000 -0.00321 -0.00321 -3.13172 D82 0.00633 -0.00010 0.00000 -0.00460 -0.00460 0.00172 D83 0.00959 -0.00003 0.00000 -0.00118 -0.00118 0.00841 D84 -3.13876 -0.00006 0.00000 -0.00257 -0.00257 -3.14133 D85 0.00632 0.00001 0.00000 0.00048 0.00048 0.00680 D86 3.13751 0.00004 0.00000 0.00151 0.00151 3.13902 D87 -3.11312 -0.00007 0.00000 -0.00309 -0.00309 -3.11621 D88 0.01807 -0.00005 0.00000 -0.00206 -0.00206 0.01601 D89 3.14154 -0.00003 0.00000 -0.00135 -0.00135 3.14019 D90 0.00307 -0.00003 0.00000 -0.00148 -0.00148 0.00159 D91 0.01026 -0.00005 0.00000 -0.00232 -0.00232 0.00794 D92 -3.12821 -0.00005 0.00000 -0.00245 -0.00246 -3.13066 D93 3.13871 0.00002 0.00000 0.00101 0.00101 3.13972 D94 -0.00064 0.00006 0.00000 0.00271 0.00271 0.00208 D95 -0.00602 0.00002 0.00000 0.00115 0.00114 -0.00487 D96 3.13783 0.00006 0.00000 0.00284 0.00285 3.14067 D97 -0.00040 0.00001 0.00000 0.00019 0.00019 -0.00021 D98 -3.13516 0.00003 0.00000 0.00157 0.00157 -3.13360 D99 3.13893 -0.00003 0.00000 -0.00151 -0.00151 3.13742 D100 0.00416 -0.00000 0.00000 -0.00013 -0.00013 0.00403 D101 -3.12235 -0.00004 0.00000 -0.00266 -0.00267 -3.12502 D102 0.01142 0.00012 0.00000 0.00469 0.00469 0.01611 D103 -0.00162 -0.00000 0.00000 0.00026 0.00026 -0.00137 D104 3.13215 0.00016 0.00000 0.00761 0.00762 3.13977 D105 -0.01664 0.00010 0.00000 0.00453 0.00453 -0.01212 D106 3.12095 0.00006 0.00000 0.00263 0.00263 3.12358 D107 -3.13681 0.00004 0.00000 0.00147 0.00147 -3.13534 D108 0.00078 -0.00000 0.00000 -0.00042 -0.00042 0.00036 D109 -3.14034 -0.00002 0.00000 -0.00101 -0.00101 -3.14135 D110 0.00138 0.00000 0.00000 -0.00000 -0.00001 0.00137 D111 0.00917 -0.00019 0.00000 -0.00847 -0.00846 0.00070 D112 -3.13230 -0.00017 0.00000 -0.00746 -0.00746 -3.13975 D113 3.14153 0.00003 0.00000 0.00091 0.00091 -3.14074 D114 -0.00173 0.00004 0.00000 0.00177 0.00178 0.00005 D115 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D116 3.13974 0.00002 0.00000 0.00077 0.00077 3.14050 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14108 -0.00002 0.00000 -0.00063 -0.00063 3.14147 D119 -3.14057 -0.00002 0.00000 -0.00094 -0.00094 -3.14151 D120 0.00221 -0.00004 0.00000 -0.00152 -0.00152 0.00069 D121 3.13804 -0.00004 0.00000 -0.00154 -0.00155 3.13650 D122 0.00038 0.00000 0.00000 0.00032 0.00032 0.00070 D123 -0.00471 -0.00002 0.00000 -0.00098 -0.00098 -0.00570 D124 3.14081 0.00002 0.00000 0.00088 0.00088 -3.14149 Item Value Threshold Converged? Maximum Force 0.004747 0.000002 NO RMS Force 0.000723 0.000001 NO Maximum Displacement 0.216697 0.000006 NO RMS Displacement 0.054131 0.000004 NO Predicted change in Energy=-4.244653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986955 7.927018 6.675065 2 9 0 -1.974988 10.862070 2.817759 3 9 0 2.379068 9.353931 -0.032656 4 8 0 1.045073 8.389460 4.475561 5 7 0 1.101247 11.161795 5.111026 6 7 0 2.093620 10.886117 5.982939 7 7 0 2.720729 12.535411 4.576273 8 7 0 -0.497528 7.382315 6.475747 9 7 0 3.809815 4.304959 11.961835 10 6 0 3.039996 11.734680 5.624718 11 6 0 1.494124 12.143583 4.279993 12 6 0 -0.127818 10.404419 5.127211 13 6 0 -0.077606 9.174405 4.180926 14 6 0 -1.379226 8.328956 4.364124 15 6 0 -1.391288 7.113956 3.429865 16 6 0 -1.493016 7.869592 5.790115 17 6 0 -2.194713 7.246449 8.033012 18 6 0 -0.870008 7.028639 7.753962 19 6 0 3.012360 4.767345 11.253653 20 6 0 0.127661 6.456598 8.667402 21 6 0 -0.105924 6.389069 10.048693 22 6 0 0.834140 5.833859 10.899798 23 6 0 2.038742 5.339557 10.378770 24 6 0 2.288036 5.410421 9.001721 25 6 0 1.338323 5.964597 8.159199 26 6 0 0.060709 9.645712 2.737598 27 6 0 1.171668 9.276952 1.977910 28 6 0 1.300054 9.725643 0.672459 29 6 0 0.355273 10.543794 0.072966 30 6 0 -0.756408 10.920379 0.818378 31 6 0 -0.882766 10.469723 2.121893 32 1 0 3.989445 11.780188 6.141764 33 1 0 0.861372 12.537071 3.496510 34 1 0 0.867286 7.968124 5.336643 35 1 0 -2.237976 8.966375 4.136350 36 1 0 -2.740331 7.027739 8.939894 37 1 0 -1.023259 6.789257 10.468051 38 1 0 0.646581 5.787698 11.967203 39 1 0 3.220622 5.028494 8.599869 40 1 0 1.524976 6.014171 7.092264 41 1 0 1.929831 8.639931 2.415886 42 1 0 0.490299 10.875805 -0.950343 43 1 0 -1.527667 11.558908 0.401998 44 1 0 -0.956007 11.060762 4.855319 45 1 0 -0.272549 10.071028 6.156334 46 1 0 -0.508550 6.494914 3.606048 47 1 0 -2.284434 6.508890 3.603903 48 1 0 -1.391393 7.432250 2.384356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.951506 0.000000 3 F 8.707686 5.418224 0.000000 4 O 4.616158 4.240623 4.799351 0.000000 5 N 5.442738 3.848653 5.599880 2.844787 0.000000 6 N 5.920097 5.154854 6.214214 3.099183 1.349457 7 N 7.630195 5.286039 5.610773 4.472905 2.189864 8 N 2.556106 5.260462 7.383859 2.719320 4.324698 9 N 9.341592 12.652026 13.092248 8.965001 10.064100 10 C 7.205945 5.812962 6.173383 4.060884 2.085863 11 C 6.602716 3.976826 5.211931 3.785940 1.344945 12 C 4.087545 2.992499 5.832000 2.420823 1.443774 13 C 4.030014 2.882099 4.880753 1.401199 2.490883 14 C 2.843729 3.027019 5.874268 2.427613 3.838696 15 C 3.706554 3.842360 5.587676 2.942150 5.042225 16 C 1.737322 4.245246 7.148493 2.905203 4.246170 17 C 1.713138 6.349792 9.508730 4.945518 5.893326 18 C 2.540191 6.346832 8.751851 4.033271 5.287148 19 C 8.181613 11.540521 12.199123 7.932999 9.070458 20 C 3.978992 7.618900 9.442159 4.706286 5.977839 21 C 4.695423 8.705604 10.798110 6.032094 6.972570 22 C 6.068810 9.924387 11.588626 6.917110 7.871984 23 C 6.757960 10.187103 11.163728 6.718420 7.907369 24 C 6.290638 9.280907 9.857967 5.559294 7.044450 25 C 4.976121 7.968328 8.926210 4.419858 6.029795 26 C 5.267429 2.372765 3.624118 2.359589 3.002396 27 C 6.417144 3.622070 2.346511 2.653664 3.657049 28 C 7.592415 4.076724 1.341502 4.039058 4.669361 29 C 7.848930 3.614596 2.350038 4.949730 5.130346 30 C 6.945237 2.342191 3.606831 4.798528 4.683587 31 C 5.623551 1.353187 4.065296 3.685623 3.653791 32 H 7.987583 6.889588 6.826675 4.789843 3.128341 33 H 6.794514 3.363224 4.989067 4.265556 2.134382 34 H 4.080225 4.774748 5.747636 0.974984 3.210167 35 H 2.843643 2.324113 6.232809 3.350568 4.113426 36 H 2.449281 7.264185 10.588959 6.009478 6.819705 37 H 4.420107 8.718977 11.332176 6.538239 7.233970 38 H 6.766536 10.785834 12.637885 7.940571 8.723234 39 H 7.116202 9.718939 9.692167 5.747958 7.367574 40 H 4.918390 7.350052 7.915045 3.566431 5.531986 41 H 6.543977 4.510767 2.589781 2.255614 3.782872 42 H 8.884451 4.502935 2.593395 5.994174 6.098789 43 H 7.394019 2.553739 4.507042 5.767002 5.407756 44 H 4.154103 2.286800 6.158595 3.359225 2.075545 45 H 3.497694 3.830161 6.771181 2.718234 2.041998 46 H 4.196698 4.673744 5.454584 2.599827 5.161025 47 H 3.454947 4.434406 6.562551 3.921983 5.948427 48 H 4.604432 3.506007 4.873519 3.350486 5.249522 6 7 8 9 10 6 N 0.000000 7 N 2.256579 0.000000 8 N 4.385605 6.365499 0.000000 9 N 9.055615 11.111839 7.623679 0.000000 10 C 1.320609 1.357328 5.672865 9.795531 0.000000 11 C 2.200147 1.321315 5.608715 11.216825 2.089308 12 C 2.428805 3.599845 3.329917 9.970981 3.471621 13 C 3.300217 4.391280 2.941789 9.968254 4.284738 14 C 4.606550 5.877832 2.476383 10.042107 5.719928 15 C 5.735152 6.900371 3.185627 10.379617 6.767920 16 C 4.690475 6.403040 1.303275 8.883510 5.959400 17 C 5.986634 8.005232 2.307374 7.755151 7.303853 18 C 5.176847 7.301756 1.377557 6.857504 6.478320 19 C 8.127969 10.247698 6.479643 1.162435 8.957089 20 C 5.540034 7.772600 2.459912 5.388979 6.752612 21 C 6.449170 8.701429 3.729053 4.830801 7.618656 22 C 7.161502 9.405158 4.872709 3.510000 8.216566 23 C 7.077476 9.269002 5.083219 2.590982 8.031259 24 C 6.255724 8.398648 4.245972 3.507154 7.208734 25 C 5.433962 7.610782 2.866058 4.829359 6.527874 26 C 4.025366 4.336680 4.405491 11.298938 4.644932 27 C 4.413578 4.446194 5.158139 11.461209 4.778105 28 C 5.493418 5.015265 6.511577 12.772342 5.620364 29 C 6.169831 5.462756 7.191510 13.863698 6.280756 30 C 5.898858 5.368481 6.677629 13.740116 6.178727 31 C 4.892846 4.824545 5.351312 12.523941 5.409063 32 H 2.102080 2.151921 6.291721 9.475470 1.082064 33 H 3.228996 2.150140 6.106879 12.170567 3.149524 34 H 3.230522 4.987336 1.871749 8.122218 4.357820 35 H 5.085079 6.125383 3.318310 10.933562 6.142942 36 H 6.855490 8.899372 3.350807 7.710387 8.158300 37 H 6.827549 9.041503 4.070209 5.635755 8.026526 38 H 7.993699 10.220547 5.831628 3.493507 9.017879 39 H 6.513847 8.531882 4.886411 3.489049 7.338738 40 H 5.028897 7.091305 2.518419 5.643990 6.096982 41 H 4.218536 4.524108 4.894501 10.651359 4.594185 42 H 7.116259 6.186485 8.266019 14.863362 7.104227 43 H 6.686798 6.035478 7.442818 14.653952 6.940550 44 H 3.256110 3.971252 4.045610 10.902133 4.124824 45 H 2.508623 4.186823 2.716950 9.144238 3.744770 46 H 5.630592 6.917889 3.003793 9.657295 6.642465 47 H 6.632291 7.894056 3.493335 10.576020 7.729303 48 H 6.084761 6.910594 4.188193 11.338457 6.974816 11 12 13 14 15 11 C 0.000000 12 C 2.524514 0.000000 13 C 3.360978 1.552710 0.000000 14 C 4.776463 2.540840 1.562869 0.000000 15 C 5.860501 3.912095 2.556424 1.532713 0.000000 16 C 5.428671 2.954412 2.509065 1.502469 2.480345 17 C 7.188505 4.763246 4.799763 3.911212 4.674613 18 C 6.619686 4.341262 4.242499 3.666215 4.356240 19 C 10.263814 8.897788 8.887831 8.912728 9.279568 20 C 7.311524 5.308815 5.249483 4.928959 5.492824 21 C 8.303764 6.351732 6.495351 6.139934 6.781335 22 C 9.168971 7.425507 7.558689 7.337543 7.898803 23 C 9.153495 7.610893 7.589352 7.536245 7.949898 24 C 8.261991 6.766698 6.557736 6.593479 6.890939 25 C 7.297424 5.572660 5.304185 5.232386 5.580180 26 C 3.266959 2.514245 1.524617 2.540245 2.999553 27 C 3.690682 3.588585 2.534657 3.619361 3.654514 28 C 4.347229 4.726983 3.809351 4.770500 4.654838 29 C 4.642777 5.079192 4.351775 5.131085 5.107155 30 C 4.306262 4.384903 3.849146 4.435729 4.659591 31 C 3.620609 3.099378 2.562372 3.139579 3.637383 32 H 3.134466 4.458017 5.213051 6.625228 7.621051 33 H 1.081227 2.861099 3.557756 4.845747 5.872742 34 H 4.352458 2.640005 1.919275 2.474431 3.076778 35 H 4.903453 2.739077 2.170820 1.093451 2.155796 36 H 8.112777 5.723962 5.860550 4.948074 5.673426 37 H 8.561430 6.511204 6.790517 6.305181 7.055277 38 H 10.010435 8.288504 8.521757 8.268537 8.876825 39 H 8.500978 7.223017 6.898837 7.070586 7.235179 40 H 6.743850 5.086004 4.585982 4.608185 4.809084 41 H 3.992532 3.833878 2.725956 3.852557 3.792966 42 H 5.474608 6.127065 5.435733 6.182647 6.072734 43 H 4.950950 5.061626 4.697747 5.114007 5.379979 44 H 2.739825 1.091149 2.187404 2.807695 4.218846 45 H 3.307155 1.091417 2.178112 2.733417 4.174864 46 H 6.030951 4.212258 2.774143 2.167132 1.092465 47 H 6.817945 4.706018 3.508278 2.170248 1.092751 48 H 5.840917 4.237176 2.826447 2.173409 1.092886 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.225317 1.371187 0.000000 19 C 7.731275 6.605460 5.695092 0.000000 20 C 3.591925 2.533720 1.468654 4.226555 0.000000 21 C 4.717146 3.026733 2.501732 3.715591 1.402529 22 C 5.972330 4.403161 3.771989 2.450982 2.422914 23 C 6.319031 5.202015 4.266549 1.428559 2.797998 24 C 5.536993 4.940085 3.761485 2.451406 2.423526 25 C 4.154281 3.760507 2.484578 3.716377 1.402155 26 C 3.858305 6.235768 5.734040 10.248606 6.733313 27 C 4.859435 7.219400 6.525805 10.476838 7.334416 28 C 6.118542 8.516897 7.882301 11.810097 8.716666 29 C 6.576725 8.985391 8.535533 12.862164 9.519522 30 C 5.879460 8.222981 7.953670 12.686938 9.072711 31 C 4.537503 6.859448 6.600108 11.448938 7.744019 32 H 6.743426 7.897811 6.985033 8.733045 7.045057 33 H 5.708688 7.609874 7.174008 11.187880 8.015523 34 H 2.405487 4.143315 3.121578 7.060973 3.731717 35 H 2.119631 4.259576 4.325884 9.790500 5.694352 36 H 3.490791 1.080725 2.214621 6.599721 2.936976 37 H 4.823990 2.740573 2.728932 4.581651 2.162779 38 H 6.860655 5.067422 4.646653 2.673422 3.406669 39 H 6.179397 5.879329 4.631349 2.674723 3.407412 40 H 3.774448 4.029839 2.683829 4.591737 2.151579 41 H 4.867722 7.106741 6.239424 9.709527 6.862668 42 H 7.642291 10.053963 9.613326 13.878458 10.590652 43 H 6.530241 8.790599 8.660671 13.582916 9.853455 44 H 3.368350 5.116748 4.966643 9.812936 6.074919 45 H 2.543615 3.898062 3.487908 8.056199 4.419246 46 H 2.762075 4.796452 4.197702 8.594601 5.101327 47 H 2.693952 4.490996 4.415170 9.466134 5.608917 48 H 3.435227 5.708516 5.409936 10.254716 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.384326 0.000000 23 C 2.410398 1.402452 0.000000 24 C 2.790151 2.428129 1.401226 0.000000 25 C 2.415826 2.789656 2.409929 1.385247 0.000000 26 C 8.005348 9.041567 8.991279 7.882761 6.676576 27 C 8.666583 9.569165 9.318227 8.095077 7.014828 28 C 10.051033 10.952695 10.676885 9.432595 8.378437 29 C 10.816172 11.816645 11.667380 10.479015 9.344656 30 C 10.303136 11.403401 11.417510 10.324504 9.101391 31 C 8.949267 10.074256 10.150362 9.109477 7.853564 32 H 7.816669 8.243402 7.952308 7.186660 6.702208 33 H 9.036852 9.987115 10.027757 9.117667 8.072519 34 H 5.063987 5.958597 5.805577 4.689688 3.493253 35 H 6.792934 8.061934 8.391182 7.536672 6.163108 36 H 2.928726 4.247754 5.268762 5.282425 4.286627 37 H 1.085134 2.132867 3.389019 3.875046 3.404105 38 H 2.146763 1.084741 2.159180 3.410395 3.874364 39 H 3.875070 3.410805 2.158261 1.084929 2.147913 40 H 3.397184 3.873898 3.394140 2.143083 1.084273 41 H 8.214038 9.002852 8.620432 7.343791 6.363406 42 H 11.893909 12.882751 12.704193 11.495471 10.383779 43 H 11.036635 12.188442 12.285584 11.239160 9.984207 44 H 7.036938 8.189070 8.497601 7.722876 6.492339 45 H 5.360508 6.455913 6.749656 6.031093 4.844497 46 H 6.456081 7.445710 7.327572 6.173355 4.941999 47 H 6.804085 7.963118 8.121331 7.158949 5.845626 48 H 7.841091 8.945424 8.947393 7.836805 6.553943 26 27 28 29 30 26 C 0.000000 27 C 1.395472 0.000000 28 C 2.409806 1.386365 0.000000 29 C 2.827292 2.429033 1.386137 0.000000 30 C 2.444557 2.786187 2.382798 1.390428 0.000000 31 C 1.395791 2.379944 2.723824 2.395063 1.384993 32 H 5.619547 5.616382 6.431740 7.180960 7.183372 33 H 3.094667 3.609820 4.008969 3.993738 3.521831 34 H 3.196859 3.617564 5.003076 5.882392 5.636214 35 H 2.775240 4.047344 5.009260 5.071911 4.125786 36 H 7.291645 8.296500 9.589258 10.028350 9.222126 37 H 8.312293 9.115307 10.486837 11.137984 10.500169 38 H 10.020636 10.594178 11.979386 12.813204 12.353505 39 H 8.103702 8.130065 9.412524 10.551627 10.539577 40 H 5.856217 6.076774 7.418861 8.435415 8.284758 41 H 2.146792 1.082789 2.148238 3.404880 3.868896 42 H 3.911340 3.405180 2.147571 1.084262 2.164403 43 H 3.411493 3.870042 3.380831 2.164296 1.084404 44 H 2.742411 3.998557 4.936463 4.985740 4.044309 45 H 3.461172 4.491720 5.715353 6.133925 5.426720 46 H 3.317498 3.635066 4.723833 5.442636 5.236151 47 H 4.011214 4.717061 5.638211 5.976288 5.436474 48 H 2.670729 3.183930 3.928630 4.251479 3.875892 31 32 33 34 35 31 C 0.000000 32 H 6.450979 0.000000 33 H 3.034060 4.165943 0.000000 34 H 4.433430 4.992788 4.925586 0.000000 35 H 2.855641 7.121798 4.771292 3.475609 0.000000 36 H 7.860212 8.700873 8.541395 5.184847 5.204297 37 H 9.122714 8.291764 9.229928 5.594214 6.804837 38 H 11.008651 9.001134 10.832950 6.983358 8.930113 39 H 9.402603 7.226253 9.380248 4.982796 8.076274 40 H 7.096038 6.342240 7.477836 2.707894 5.622521 41 H 3.368275 5.290122 4.182948 3.179803 4.520750 42 H 3.389519 7.959894 4.761512 6.937068 6.079790 43 H 2.135476 7.964446 4.029927 6.555932 4.601212 44 H 2.797554 5.160427 2.707160 3.622220 2.558675 45 H 4.099761 4.591953 3.800238 2.528502 3.027127 46 H 4.259326 7.388906 6.196478 2.656733 3.062720 47 H 4.455247 8.578396 6.800485 3.881378 2.514934 48 H 3.090927 7.872490 5.689555 3.755635 2.477847 36 37 38 39 40 36 H 0.000000 37 H 2.310946 0.000000 38 H 4.708872 2.457427 0.000000 39 H 6.296472 4.959931 4.305928 0.000000 40 H 4.757510 4.300023 4.958619 2.473793 0.000000 41 H 8.183658 8.774001 10.050354 7.276693 5.378385 42 H 11.093302 12.221720 13.884389 11.526155 9.454605 43 H 9.741546 11.150310 13.106800 11.506418 9.209907 44 H 6.011060 7.053583 8.997355 8.237362 6.052047 45 H 4.806221 5.470328 7.277219 6.603049 4.534881 46 H 5.806432 6.887571 8.470147 6.402762 4.064485 47 H 5.380506 6.984675 8.891330 7.580032 5.188932 48 H 6.705097 8.117578 9.934226 8.104402 5.716690 41 42 43 44 45 41 H 0.000000 42 H 4.289858 0.000000 43 H 4.952824 2.523419 0.000000 44 H 4.487685 5.985960 4.517412 0.000000 45 H 4.570500 7.192667 6.074660 1.771815 0.000000 46 H 3.458799 6.399266 6.078534 4.754772 4.398664 47 H 4.869575 6.892768 6.027237 4.904111 4.821972 48 H 3.534123 5.149666 4.580134 4.411498 4.737381 46 47 48 46 H 0.000000 47 H 1.775940 0.000000 48 H 1.774976 1.771274 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307025 0.0731694 0.0659872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.7980993799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.044181 -0.016359 0.021263 Rot= 0.999999 0.000647 0.000474 -0.000846 Ang= 0.13 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1325 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2803 2684. Error on total polarization charges = 0.01046 SCF Done: E(RPBE1PBE) = -1793.75111608 A.U. after 11 cycles NFock= 11 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 0.001025013 -0.000491124 -0.000521715 2 9 0.000053145 -0.000610047 -0.000216886 3 9 0.000854558 -0.000309782 -0.000462283 4 8 0.002801465 0.002571098 -0.003513965 5 7 0.002745785 0.000757623 0.001071477 6 7 -0.000436278 -0.001334193 0.001236485 7 7 0.000739421 0.001435501 -0.000630453 8 7 -0.001100321 -0.001121765 0.001316898 9 7 -0.000135233 -0.000199310 0.000200232 10 6 -0.002512384 -0.000134549 -0.001596302 11 6 -0.000039368 -0.000496271 0.000515386 12 6 -0.000356838 -0.000144927 -0.000452392 13 6 -0.000253657 0.000172203 0.000063687 14 6 0.000579755 -0.000009842 -0.000567996 15 6 -0.000256979 -0.000006278 -0.000111827 16 6 -0.002751463 0.001222598 0.000120354 17 6 0.000490894 0.000044384 -0.000217489 18 6 0.000191543 -0.000312824 0.000933569 19 6 0.000456039 0.000321688 -0.000312946 20 6 0.000189577 -0.000102490 -0.000021910 21 6 -0.000122889 0.000099354 -0.000293919 22 6 0.000431606 -0.000222825 0.000059659 23 6 -0.000583240 0.000018523 0.000129442 24 6 0.000353784 -0.000211707 0.000241651 25 6 -0.000469141 0.000289304 0.000111641 26 6 0.000008349 -0.000456538 0.000337596 27 6 -0.000095155 -0.000189718 0.000115782 28 6 -0.001282228 0.000465995 0.000885168 29 6 0.000489013 -0.000159523 -0.000324590 30 6 -0.000081267 -0.000020160 0.000111248 31 6 -0.000593612 0.000066169 0.000287009 32 1 -0.000226840 -0.000065741 -0.000094771 33 1 0.000323452 0.000273468 0.000058849 34 1 -0.000640776 -0.001487920 0.001944022 35 1 -0.000137507 0.000149571 -0.000148354 36 1 -0.000007866 0.000057883 -0.000115601 37 1 0.000023775 -0.000055037 -0.000021410 38 1 0.000001197 0.000001543 -0.000086751 39 1 -0.000103877 0.000027420 0.000037090 40 1 0.000088838 -0.000165569 0.000061419 41 1 0.000077327 -0.000079976 0.000037237 42 1 -0.000128274 0.000041378 0.000047707 43 1 0.000034104 0.000005155 -0.000052022 44 1 0.000383002 0.000319097 0.000000925 45 1 0.000183731 0.000093029 -0.000214689 46 1 -0.000070649 0.000002097 -0.000002828 47 1 -0.000098434 -0.000091556 -0.000015840 48 1 -0.000041095 0.000044590 0.000072407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003513965 RMS 0.000762041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072698 RMS 0.000624339 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= -2.25D-04 DEPred=-4.24D-04 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.7024D-01 Trust test= 5.30D-01 RLast= 2.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00257 0.00333 0.00499 0.00748 Eigenvalues --- 0.01088 0.01177 0.01286 0.01377 0.01488 Eigenvalues --- 0.01694 0.01710 0.01721 0.01727 0.01802 Eigenvalues --- 0.02008 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02169 0.02182 0.02183 0.02187 0.02211 Eigenvalues --- 0.02213 0.02219 0.02226 0.02239 0.02242 Eigenvalues --- 0.02254 0.02265 0.02268 0.02279 0.02358 Eigenvalues --- 0.02472 0.02522 0.02557 0.04220 0.04404 Eigenvalues --- 0.04661 0.05169 0.05392 0.05584 0.05627 Eigenvalues --- 0.05837 0.06599 0.07231 0.09541 0.12724 Eigenvalues --- 0.15384 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 0.16384 Eigenvalues --- 0.17268 0.17535 0.18738 0.21984 0.22103 Eigenvalues --- 0.22368 0.22856 0.23427 0.23525 0.23663 Eigenvalues --- 0.23819 0.24401 0.24526 0.24716 0.24990 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26068 0.27384 0.29169 0.29404 Eigenvalues --- 0.30633 0.31289 0.33242 0.34048 0.34400 Eigenvalues --- 0.34487 0.34512 0.34555 0.34573 0.34988 Eigenvalues --- 0.35333 0.35419 0.35433 0.35454 0.35483 Eigenvalues --- 0.35506 0.35657 0.35817 0.35853 0.35936 Eigenvalues --- 0.36164 0.38886 0.41011 0.41708 0.42456 Eigenvalues --- 0.42960 0.43173 0.44909 0.45503 0.45795 Eigenvalues --- 0.46739 0.46759 0.47003 0.47083 0.47614 Eigenvalues --- 0.47801 0.48129 0.48235 0.49093 0.51912 Eigenvalues --- 0.52473 0.53941 0.54470 0.56795 0.59227 Eigenvalues --- 0.62095 0.64096 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.59961764D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95993 0.04007 Iteration 1 RMS(Cart)= 0.06445670 RMS(Int)= 0.00073215 Iteration 2 RMS(Cart)= 0.00128794 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28306 -0.00104 0.00007 -0.00308 -0.00301 3.28005 R2 3.23736 0.00015 0.00011 -0.00141 -0.00131 3.23606 R3 2.55715 -0.00033 0.00013 -0.00232 -0.00218 2.55497 R4 2.53507 0.00102 -0.00024 0.00462 0.00438 2.53945 R5 2.64788 0.00079 -0.00022 0.00430 0.00408 2.65196 R6 1.84245 0.00248 -0.00011 0.00468 0.00457 1.84703 R7 2.55011 -0.00120 -0.00012 0.00023 0.00011 2.55022 R8 2.54158 0.00024 0.00022 -0.00281 -0.00259 2.53899 R9 2.72834 0.00073 -0.00024 0.00471 0.00446 2.73280 R10 2.49559 0.00001 -0.00002 0.00033 0.00031 2.49589 R11 2.56498 -0.00001 -0.00003 0.00044 0.00040 2.56538 R12 2.49692 -0.00080 -0.00031 0.00358 0.00327 2.50019 R13 2.46283 0.00132 -0.00006 0.00220 0.00214 2.46498 R14 2.60320 0.00035 -0.00004 0.00108 0.00104 2.60425 R15 2.19668 0.00011 -0.00005 0.00081 0.00076 2.19744 R16 2.04480 -0.00025 -0.00005 0.00032 0.00026 2.04507 R17 2.04322 -0.00013 0.00002 -0.00046 -0.00045 2.04278 R18 2.93420 0.00046 0.00002 0.00089 0.00091 2.93511 R19 2.06197 -0.00010 0.00008 -0.00130 -0.00122 2.06075 R20 2.06248 -0.00026 0.00004 -0.00106 -0.00102 2.06146 R21 2.95339 0.00218 0.00014 0.00344 0.00358 2.95698 R22 2.88111 -0.00117 -0.00009 -0.00125 -0.00135 2.87976 R23 2.89641 0.00008 0.00000 0.00017 0.00017 2.89658 R24 2.83925 0.00194 0.00002 0.00365 0.00367 2.84293 R25 2.06632 0.00023 0.00007 -0.00050 -0.00043 2.06589 R26 2.06446 -0.00006 -0.00003 0.00026 0.00023 2.06469 R27 2.06500 0.00013 0.00004 -0.00035 -0.00031 2.06469 R28 2.06525 -0.00006 -0.00001 -0.00003 -0.00004 2.06522 R29 2.59117 -0.00058 -0.00002 -0.00053 -0.00056 2.59061 R30 2.04227 -0.00010 -0.00003 0.00024 0.00021 2.04249 R31 2.77535 0.00023 0.00002 0.00011 0.00014 2.77549 R32 2.69958 0.00010 0.00010 -0.00126 -0.00116 2.69842 R33 2.65040 -0.00013 -0.00010 0.00125 0.00115 2.65155 R34 2.64969 -0.00018 -0.00012 0.00147 0.00135 2.65104 R35 2.61600 0.00026 0.00001 0.00015 0.00017 2.61616 R36 2.05061 -0.00005 0.00003 -0.00051 -0.00048 2.05013 R37 2.65025 -0.00036 -0.00010 0.00093 0.00083 2.65108 R38 2.04986 -0.00009 0.00000 -0.00023 -0.00022 2.04964 R39 2.64793 -0.00019 -0.00008 0.00092 0.00084 2.64877 R40 2.61774 0.00030 0.00003 0.00004 0.00006 2.61780 R41 2.05022 -0.00011 -0.00001 -0.00011 -0.00012 2.05010 R42 2.04898 -0.00005 0.00000 -0.00011 -0.00011 2.04887 R43 2.63706 -0.00040 -0.00006 0.00028 0.00022 2.63728 R44 2.63766 -0.00008 -0.00001 0.00002 0.00001 2.63768 R45 2.61985 -0.00026 0.00001 -0.00053 -0.00052 2.61933 R46 2.04617 0.00012 0.00001 0.00012 0.00013 2.04630 R47 2.61942 -0.00011 0.00001 -0.00028 -0.00027 2.61915 R48 2.62753 0.00023 0.00001 0.00017 0.00018 2.62771 R49 2.04896 -0.00005 -0.00001 0.00005 0.00004 2.04900 R50 2.61726 0.00007 -0.00003 0.00048 0.00045 2.61771 R51 2.04923 -0.00000 0.00001 -0.00013 -0.00012 2.04911 A1 1.56376 0.00079 -0.00003 0.00231 0.00228 1.56605 A2 1.85635 0.00006 0.00039 -0.00525 -0.00486 1.85149 A3 1.91086 0.00101 0.00012 0.00089 0.00101 1.91187 A4 2.10786 -0.00039 -0.00030 0.00339 0.00309 2.11095 A5 2.26339 -0.00062 0.00018 -0.00409 -0.00391 2.25948 A6 1.79309 -0.00184 -0.00036 -0.00008 -0.00044 1.79265 A7 1.78915 -0.00160 -0.00023 -0.00113 -0.00136 1.78779 A8 1.95800 0.00110 0.00015 0.00114 0.00129 1.95929 A9 2.00427 0.00207 0.00041 0.00019 0.00060 2.00487 A10 2.12493 -0.00109 -0.00020 -0.00041 -0.00061 2.12431 A11 2.15397 -0.00098 -0.00021 0.00021 -0.00000 2.15396 A12 1.92740 0.00036 0.00006 0.00014 0.00020 1.92760 A13 2.14415 0.00022 0.00007 0.00015 0.00021 2.14436 A14 2.21159 -0.00058 -0.00013 -0.00034 -0.00048 2.21111 A15 1.96189 0.00103 0.00016 0.00086 0.00102 1.96291 A16 1.90476 -0.00059 0.00016 -0.00359 -0.00344 1.90132 A17 1.85845 -0.00043 -0.00029 0.00099 0.00070 1.85915 A18 1.92750 0.00018 -0.00011 0.00447 0.00436 1.93186 A19 1.91449 -0.00043 -0.00005 -0.00164 -0.00169 1.91280 A20 1.89447 0.00019 0.00013 -0.00132 -0.00119 1.89327 A21 1.91934 -0.00082 0.00013 -0.00192 -0.00180 1.91755 A22 1.91729 0.00223 0.00033 0.00928 0.00961 1.92690 A23 1.87502 -0.00089 -0.00031 -0.00254 -0.00283 1.87218 A24 1.90727 -0.00014 0.00018 -0.00081 -0.00064 1.90664 A25 1.91240 0.00131 -0.00004 0.00170 0.00165 1.91405 A26 1.93238 -0.00172 -0.00029 -0.00575 -0.00603 1.92635 A27 1.94328 -0.00069 -0.00005 0.00258 0.00248 1.94576 A28 1.91742 0.00307 0.00046 0.01171 0.01215 1.92957 A29 1.89053 -0.00097 -0.00022 -0.00524 -0.00545 1.88508 A30 1.91300 -0.00114 -0.00004 0.00140 0.00129 1.91429 A31 1.90599 0.00058 -0.00002 -0.00469 -0.00471 1.90128 A32 1.89278 -0.00086 -0.00014 -0.00619 -0.00631 1.88647 A33 1.92253 0.00005 -0.00015 0.00242 0.00227 1.92480 A34 1.92654 0.00006 0.00017 -0.00215 -0.00198 1.92455 A35 1.93077 -0.00011 -0.00004 0.00011 0.00007 1.93084 A36 1.89757 -0.00004 0.00005 -0.00080 -0.00075 1.89682 A37 1.89588 0.00004 -0.00009 0.00157 0.00148 1.89736 A38 1.88972 -0.00000 0.00007 -0.00117 -0.00110 1.88862 A39 1.98364 -0.00128 -0.00007 -0.00213 -0.00224 1.98140 A40 2.13941 -0.00075 -0.00018 0.00033 0.00011 2.13952 A41 2.16008 0.00202 0.00024 0.00165 0.00185 2.16194 A42 1.92683 0.00021 0.00004 -0.00037 -0.00034 1.92650 A43 2.10840 -0.00018 0.00007 -0.00150 -0.00142 2.10698 A44 2.24769 -0.00003 -0.00012 0.00184 0.00172 2.24941 A45 1.99246 -0.00082 -0.00009 -0.00091 -0.00101 1.99144 A46 2.08682 0.00066 0.00004 0.00128 0.00132 2.08814 A47 2.20381 0.00015 0.00006 -0.00034 -0.00029 2.20352 A48 2.11549 -0.00019 0.00007 -0.00151 -0.00144 2.11406 A49 2.09183 0.00039 0.00002 0.00074 0.00076 2.09260 A50 2.07586 -0.00020 -0.00009 0.00076 0.00067 2.07653 A51 2.10798 0.00010 0.00005 -0.00046 -0.00041 2.10757 A52 2.09860 -0.00005 -0.00011 0.00140 0.00129 2.09990 A53 2.07645 -0.00005 0.00005 -0.00091 -0.00086 2.07559 A54 2.09004 0.00004 0.00010 -0.00132 -0.00122 2.08882 A55 2.09976 -0.00003 0.00012 -0.00173 -0.00162 2.09814 A56 2.09334 -0.00001 -0.00021 0.00305 0.00284 2.09619 A57 2.09329 0.00014 0.00007 -0.00064 -0.00057 2.09273 A58 2.09539 -0.00011 0.00013 -0.00216 -0.00203 2.09336 A59 2.09450 -0.00004 -0.00021 0.00280 0.00260 2.09710 A60 2.08975 0.00000 0.00016 -0.00222 -0.00207 2.08768 A61 2.09339 0.00000 -0.00021 0.00295 0.00275 2.09614 A62 2.10003 -0.00000 0.00005 -0.00073 -0.00068 2.09935 A63 2.10818 0.00010 -0.00001 0.00045 0.00044 2.10863 A64 2.08202 0.00011 -0.00012 0.00222 0.00210 2.08412 A65 2.09296 -0.00021 0.00013 -0.00269 -0.00256 2.09040 A66 2.10123 -0.00028 -0.00013 0.00125 0.00110 2.10232 A67 2.13977 -0.00007 0.00004 -0.00070 -0.00068 2.13910 A68 2.04204 0.00035 0.00009 -0.00037 -0.00029 2.04175 A69 2.09535 -0.00019 -0.00001 -0.00057 -0.00057 2.09477 A70 2.08599 0.00010 -0.00009 0.00170 0.00160 2.08759 A71 2.10185 0.00009 0.00010 -0.00113 -0.00103 2.10082 A72 2.07116 -0.00022 0.00009 -0.00191 -0.00182 2.06935 A73 2.07653 -0.00001 -0.00002 0.00030 0.00028 2.07681 A74 2.13549 0.00023 -0.00007 0.00162 0.00154 2.13703 A75 2.06343 -0.00013 0.00007 -0.00122 -0.00115 2.06228 A76 2.09906 0.00020 -0.00014 0.00268 0.00254 2.10160 A77 2.12069 -0.00007 0.00007 -0.00146 -0.00139 2.11930 A78 2.08218 -0.00004 -0.00001 0.00018 0.00016 2.08234 A79 2.12031 -0.00004 0.00008 -0.00145 -0.00137 2.11894 A80 2.08070 0.00009 -0.00007 0.00127 0.00120 2.08190 A81 2.08279 -0.00009 0.00008 -0.00132 -0.00126 2.08153 A82 2.05250 0.00031 -0.00001 0.00099 0.00097 2.05347 A83 2.14789 -0.00022 -0.00006 0.00036 0.00030 2.14819 A84 3.14627 -0.00044 -0.00026 -0.01306 -0.01332 3.13294 A85 3.13659 0.00037 0.00032 0.00962 0.00994 3.14653 D1 -0.00364 0.00023 0.00012 0.00907 0.00917 0.00553 D2 3.12737 -0.00020 -0.00036 -0.00639 -0.00673 3.12063 D3 0.00929 -0.00016 -0.00008 -0.00633 -0.00641 0.00288 D4 -3.10995 -0.00007 0.00010 -0.00523 -0.00514 -3.11509 D5 1.23400 0.00035 -0.00211 0.04595 0.04385 1.27785 D6 -0.86581 -0.00038 -0.00262 0.04230 0.03967 -0.82614 D7 -2.96896 0.00095 -0.00227 0.04542 0.04315 -2.92581 D8 0.00424 -0.00003 0.00004 -0.00200 -0.00196 0.00228 D9 3.10060 0.00004 0.00002 0.00189 0.00192 3.10253 D10 -0.00430 -0.00006 -0.00012 0.00090 0.00078 -0.00352 D11 -3.13658 0.00011 -0.00028 0.00728 0.00701 -3.12957 D12 -3.09539 -0.00015 -0.00008 -0.00372 -0.00379 -3.09918 D13 0.05552 0.00001 -0.00024 0.00266 0.00243 0.05795 D14 -1.58733 0.00033 -0.00042 0.01525 0.01483 -1.57250 D15 2.55122 -0.00018 -0.00050 0.01153 0.01104 2.56225 D16 0.50948 0.00013 -0.00057 0.01438 0.01381 0.52329 D17 1.49884 0.00047 -0.00045 0.02023 0.01977 1.51862 D18 -0.64579 -0.00004 -0.00053 0.01651 0.01598 -0.62981 D19 -2.68753 0.00027 -0.00060 0.01935 0.01875 -2.66878 D20 -0.00297 0.00011 0.00005 0.00253 0.00259 -0.00038 D21 3.13202 0.00001 0.00001 0.00018 0.00019 3.13221 D22 0.00050 -0.00014 -0.00012 -0.00202 -0.00215 -0.00164 D23 -3.13436 -0.00003 -0.00008 0.00037 0.00030 -3.13406 D24 0.00229 0.00011 0.00014 0.00060 0.00074 0.00303 D25 3.13412 -0.00006 0.00030 -0.00608 -0.00577 3.12835 D26 -0.00314 -0.00023 -0.00013 -0.00912 -0.00924 -0.01237 D27 -3.13400 0.00022 0.00036 0.00655 0.00692 -3.12708 D28 0.01067 0.00010 0.00007 0.00412 0.00418 0.01485 D29 3.13824 0.00010 -0.00005 0.00544 0.00539 -3.13955 D30 0.93490 -0.00115 -0.00250 0.00384 0.00134 0.93624 D31 3.04076 0.00100 -0.00190 0.01357 0.01167 3.05243 D32 -1.12230 -0.00037 -0.00217 0.00705 0.00488 -1.11743 D33 3.06670 -0.00106 -0.00227 0.00303 0.00077 3.06747 D34 -1.11062 0.00109 -0.00167 0.01277 0.01110 -1.09952 D35 1.00950 -0.00028 -0.00194 0.00624 0.00430 1.01380 D36 -1.12916 -0.00098 -0.00221 0.00315 0.00094 -1.12822 D37 0.97671 0.00118 -0.00161 0.01288 0.01127 0.98797 D38 3.09682 -0.00020 -0.00188 0.00636 0.00447 3.10130 D39 -1.05357 0.00039 0.00086 0.03372 0.03458 -1.01899 D40 1.06897 0.00058 0.00110 0.04519 0.04631 1.11528 D41 3.13361 0.00072 0.00106 0.04131 0.04238 -3.10719 D42 3.12250 0.00009 0.00038 0.03082 0.03119 -3.12950 D43 -1.03815 0.00028 0.00062 0.04229 0.04293 -0.99522 D44 1.02650 0.00042 0.00058 0.03841 0.03899 1.06549 D45 1.01452 -0.00037 0.00050 0.03287 0.03335 1.04786 D46 3.13706 -0.00017 0.00074 0.04433 0.04508 -3.10105 D47 -1.08148 -0.00004 0.00070 0.04046 0.04115 -1.04034 D48 -0.00300 0.00035 -0.00099 -0.03106 -0.03204 -0.03504 D49 -3.12562 0.00011 -0.00087 -0.04300 -0.04386 3.11371 D50 2.08166 -0.00041 -0.00104 -0.03389 -0.03493 2.04673 D51 -1.04095 -0.00065 -0.00092 -0.04583 -0.04675 -1.08770 D52 -2.09658 -0.00082 -0.00103 -0.03745 -0.03848 -2.13507 D53 1.06398 -0.00106 -0.00091 -0.04939 -0.05030 1.01368 D54 0.99938 0.00130 -0.00004 0.01300 0.01296 1.01234 D55 3.09506 0.00132 0.00003 0.01219 0.01222 3.10727 D56 -1.09692 0.00129 0.00020 0.00940 0.00960 -1.08732 D57 -1.12574 -0.00134 -0.00056 -0.00442 -0.00498 -1.13071 D58 0.96994 -0.00132 -0.00049 -0.00524 -0.00572 0.96422 D59 3.06115 -0.00135 -0.00032 -0.00802 -0.00834 3.05282 D60 3.08621 0.00004 -0.00036 0.00507 0.00471 3.09093 D61 -1.10129 0.00006 -0.00029 0.00425 0.00397 -1.09733 D62 0.98992 0.00002 -0.00012 0.00147 0.00135 0.99127 D63 2.38271 -0.00002 -0.00102 0.00690 0.00587 2.38858 D64 -0.77055 -0.00051 -0.00155 -0.01015 -0.01172 -0.78226 D65 -1.75993 0.00038 -0.00080 0.01872 0.01793 -1.74199 D66 1.37000 -0.00011 -0.00133 0.00166 0.00034 1.37034 D67 0.31946 -0.00009 -0.00093 0.01018 0.00926 0.32873 D68 -2.83379 -0.00059 -0.00146 -0.00687 -0.00833 -2.84212 D69 -0.01319 0.00008 0.00002 0.00276 0.00278 -0.01041 D70 -3.13966 0.00008 0.00014 0.00132 0.00146 -3.13820 D71 3.10378 -0.00002 -0.00017 0.00149 0.00131 3.10509 D72 -0.02269 -0.00002 -0.00005 0.00004 -0.00001 -0.02270 D73 2.86458 -0.00002 -0.00005 -0.00073 -0.00078 2.86380 D74 -0.27850 -0.00003 -0.00013 0.00028 0.00015 -0.27836 D75 -0.29287 -0.00003 -0.00017 0.00076 0.00059 -0.29229 D76 2.84723 -0.00004 -0.00026 0.00178 0.00152 2.84874 D77 3.12837 0.00003 -0.00012 0.00267 0.00255 3.13092 D78 -0.03204 0.00003 -0.00026 0.00448 0.00422 -0.02782 D79 -0.01174 0.00004 -0.00003 0.00167 0.00163 -0.01011 D80 3.11103 0.00003 -0.00018 0.00347 0.00330 3.11433 D81 -3.13172 -0.00003 0.00013 -0.00269 -0.00256 -3.13428 D82 0.00172 -0.00006 0.00018 -0.00439 -0.00421 -0.00248 D83 0.00841 -0.00003 0.00005 -0.00171 -0.00166 0.00675 D84 -3.14133 -0.00006 0.00010 -0.00340 -0.00330 3.13856 D85 0.00680 -0.00001 -0.00002 0.00000 -0.00002 0.00678 D86 3.13902 -0.00002 -0.00006 0.00028 0.00021 3.13924 D87 -3.11621 -0.00000 0.00012 -0.00181 -0.00168 -3.11789 D88 0.01601 -0.00001 0.00008 -0.00153 -0.00145 0.01456 D89 3.14019 -0.00004 0.00005 -0.00195 -0.00190 3.13830 D90 0.00159 -0.00003 0.00006 -0.00166 -0.00160 -0.00001 D91 0.00794 -0.00003 0.00009 -0.00220 -0.00211 0.00583 D92 -3.13066 -0.00001 0.00010 -0.00191 -0.00181 -3.13248 D93 3.13972 0.00004 -0.00004 0.00191 0.00187 3.14159 D94 0.00208 0.00004 -0.00011 0.00272 0.00262 0.00469 D95 -0.00487 0.00003 -0.00005 0.00163 0.00158 -0.00329 D96 3.14067 0.00003 -0.00011 0.00244 0.00232 -3.14019 D97 -0.00021 -0.00000 -0.00001 0.00007 0.00006 -0.00014 D98 -3.13360 0.00003 -0.00006 0.00175 0.00169 -3.13191 D99 3.13742 0.00000 0.00006 -0.00074 -0.00067 3.13674 D100 0.00403 0.00003 0.00001 0.00095 0.00095 0.00498 D101 -3.12502 -0.00003 0.00011 -0.00407 -0.00397 -3.12899 D102 0.01611 -0.00011 -0.00019 -0.00239 -0.00258 0.01354 D103 -0.00137 0.00019 -0.00001 0.00721 0.00720 0.00584 D104 3.13977 0.00011 -0.00031 0.00890 0.00859 -3.13483 D105 -0.01212 -0.00022 -0.00018 -0.00184 -0.00203 -0.01414 D106 3.12358 0.00008 -0.00011 0.00548 0.00537 3.12895 D107 -3.13534 -0.00044 -0.00006 -0.01342 -0.01347 3.13437 D108 0.00036 -0.00015 0.00002 -0.00609 -0.00608 -0.00572 D109 -3.14135 -0.00008 0.00004 -0.00330 -0.00326 3.13857 D110 0.00137 -0.00010 0.00000 -0.00360 -0.00360 -0.00223 D111 0.00070 -0.00000 0.00034 -0.00500 -0.00466 -0.00396 D112 -3.13975 -0.00002 0.00030 -0.00530 -0.00500 3.13843 D113 -3.14074 -0.00006 -0.00004 -0.00191 -0.00195 3.14050 D114 0.00005 0.00003 -0.00007 0.00166 0.00159 0.00164 D115 -0.00029 -0.00004 0.00000 -0.00161 -0.00161 -0.00190 D116 3.14050 0.00005 -0.00003 0.00196 0.00193 -3.14075 D117 -0.00073 0.00009 0.00000 0.00286 0.00287 0.00213 D118 3.14147 0.00014 0.00003 0.00437 0.00440 -3.13731 D119 -3.14151 -0.00000 0.00004 -0.00076 -0.00071 3.14096 D120 0.00069 0.00005 0.00006 0.00075 0.00082 0.00151 D121 3.13650 0.00030 0.00006 0.00825 0.00832 -3.13837 D122 0.00070 0.00001 -0.00001 0.00106 0.00104 0.00174 D123 -0.00570 0.00024 0.00004 0.00678 0.00682 0.00112 D124 -3.14149 -0.00005 -0.00004 -0.00042 -0.00046 3.14124 Item Value Threshold Converged? Maximum Force 0.003073 0.000002 NO RMS Force 0.000624 0.000001 NO Maximum Displacement 0.280630 0.000006 NO RMS Displacement 0.064261 0.000004 NO Predicted change in Energy=-2.901016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971539 7.917211 6.646867 2 9 0 -2.027712 10.774176 2.849142 3 9 0 2.344958 9.502434 -0.087002 4 8 0 1.101235 8.377236 4.407528 5 7 0 1.159079 11.138758 5.098786 6 7 0 2.187561 10.844084 5.921334 7 7 0 2.741740 12.550507 4.551470 8 7 0 -0.482365 7.370372 6.483460 9 7 0 3.734008 4.315877 12.056327 10 6 0 3.110626 11.715272 5.556071 11 6 0 1.507064 12.153532 4.289875 12 6 0 -0.065585 10.370501 5.134681 13 6 0 -0.036315 9.161083 4.160588 14 6 0 -1.336354 8.311888 4.353606 15 6 0 -1.352703 7.091681 3.426075 16 6 0 -1.466688 7.863092 5.783589 17 6 0 -2.199358 7.243417 8.018805 18 6 0 -0.871869 7.021300 7.758456 19 6 0 2.958860 4.778517 11.323318 20 6 0 0.111942 6.451030 8.688008 21 6 0 -0.142722 6.390633 10.066521 22 6 0 0.784811 5.840024 10.934342 23 6 0 1.997042 5.343769 10.432016 24 6 0 2.267702 5.405162 9.058097 25 6 0 1.329834 5.954906 8.199502 26 6 0 0.062143 9.661441 2.724541 27 6 0 1.173249 9.347376 1.940661 28 6 0 1.260526 9.819707 0.640456 29 6 0 0.273148 10.605269 0.066909 30 6 0 -0.842057 10.921980 0.834740 31 6 0 -0.927235 10.449277 2.134034 32 1 0 4.079273 11.753127 6.037165 33 1 0 0.837467 12.570671 3.550839 34 1 0 0.928820 7.906613 5.246639 35 1 0 -2.193644 8.948051 4.118058 36 1 0 -2.759111 7.030760 8.918617 37 1 0 -1.066485 6.790884 10.470785 38 1 0 0.579823 5.799794 11.998659 39 1 0 3.204865 5.019953 8.670443 40 1 0 1.532758 5.995463 7.135218 41 1 0 1.963470 8.733305 2.354237 42 1 0 0.374973 10.956400 -0.953880 43 1 0 -1.647569 11.529554 0.437503 44 1 0 -0.903648 11.029538 4.905513 45 1 0 -0.177330 10.012561 6.159084 46 1 0 -0.475711 6.465926 3.607913 47 1 0 -2.250893 6.494855 3.601565 48 1 0 -1.349446 7.404043 2.378804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845180 0.000000 3 F 8.724854 5.418350 0.000000 4 O 4.670520 4.238419 4.797262 0.000000 5 N 5.462319 3.917837 5.565632 2.847313 0.000000 6 N 5.975726 5.216490 6.158319 3.091448 1.349516 7 N 7.648509 5.366651 5.564495 4.486443 2.190298 8 N 2.553766 5.213659 7.463941 2.798403 4.337326 9 N 9.337892 12.636427 13.277435 9.051533 10.079154 10 C 7.253126 5.883506 6.109597 4.061932 2.085669 11 C 6.599978 4.058691 5.185310 3.799862 1.343576 12 C 4.092665 3.039175 5.816376 2.421430 1.446136 13 C 4.042814 2.878822 4.881496 1.403359 2.494069 14 C 2.844055 2.967196 5.889691 2.439061 3.843654 15 C 3.698058 3.788041 5.641466 2.938999 5.048351 16 C 1.735729 4.171347 7.188876 2.958398 4.253657 17 C 1.712447 6.262678 9.563372 5.022030 5.914329 18 C 2.539075 6.286606 8.834887 4.118303 5.305851 19 C 8.178645 11.516314 12.364776 8.014344 9.079465 20 C 3.977914 7.573643 9.555011 4.797029 5.996150 21 C 4.693259 8.652120 10.907149 6.125212 6.994124 22 C 6.066903 9.880617 11.718248 7.009769 7.891158 23 C 6.755498 10.158146 11.316593 6.804325 7.920065 24 C 6.290792 9.264340 10.021299 5.641069 7.055445 25 C 4.976256 7.945113 9.070919 4.505441 6.042840 26 C 5.256445 2.370906 3.625093 2.358250 3.003793 27 C 6.432186 3.620393 2.346991 2.651752 3.630840 28 C 7.589917 4.074533 1.343819 4.036945 4.650473 29 C 7.813418 3.614320 2.352091 4.948822 5.137049 30 C 6.880709 2.342102 3.608571 4.797596 4.715255 31 C 5.563830 1.352031 4.066542 3.684674 3.690236 32 H 8.049842 6.958240 6.751214 4.787596 3.128185 33 H 6.763772 3.453842 4.992043 4.288169 2.133061 34 H 4.144098 4.765709 5.744547 0.977405 3.243708 35 H 2.839477 2.229891 6.211988 3.356465 4.123321 36 H 2.447809 7.168447 10.642456 6.088119 6.842439 37 H 4.418166 8.653324 11.421791 6.631637 7.260546 38 H 6.762936 10.735798 12.762775 8.033700 8.743473 39 H 7.115963 9.714859 9.875471 5.819712 7.374398 40 H 4.921412 7.340537 8.069633 3.646827 5.544383 41 H 6.591434 4.509946 2.587807 2.255269 3.737084 42 H 8.843482 4.502119 2.597371 5.993683 6.105967 43 H 7.304664 2.555603 4.508281 5.766640 5.455048 44 H 4.122508 2.357412 6.149040 3.361883 2.074638 45 H 3.526476 3.867774 6.755424 2.716057 2.044148 46 H 4.191733 4.641708 5.552383 2.603699 5.170164 47 H 3.437483 4.350694 6.616110 3.928065 5.952766 48 H 4.594659 3.469735 4.912440 3.326960 5.257290 6 7 8 9 10 6 N 0.000000 7 N 2.257326 0.000000 8 N 4.417145 6.400097 0.000000 9 N 9.091046 11.185554 7.626571 0.000000 10 C 1.320771 1.357541 5.713825 9.868788 0.000000 11 C 2.199861 1.323044 5.625679 11.256371 2.089673 12 C 2.433058 3.601894 3.315673 9.950103 3.474809 13 C 3.298234 4.399838 2.966706 10.001702 4.286548 14 C 4.613867 5.885227 2.480328 10.050302 5.727528 15 C 5.730647 6.915906 3.191044 10.395238 6.770214 16 C 4.717926 6.418789 1.304409 8.886912 5.986891 17 C 6.050558 8.037541 2.306830 7.750929 7.366035 18 C 5.229609 7.342688 1.378107 6.856027 6.537900 19 C 8.158887 10.310621 6.479504 1.162838 9.022347 20 C 5.591208 7.824987 2.461387 5.387375 6.820073 21 C 6.515061 8.756709 3.730090 4.826280 7.699364 22 C 7.220704 9.465791 4.874223 3.504231 8.297816 23 C 7.115899 9.331263 5.083864 2.590752 8.100059 24 C 6.279138 8.461108 4.248962 3.510837 7.265823 25 C 5.461667 7.668349 2.869217 4.831311 6.583370 26 C 4.016906 4.343341 4.435647 11.363973 4.639940 27 C 4.372038 4.420015 5.223660 11.584479 4.736196 28 C 5.458609 4.994727 6.570967 12.912489 5.583844 29 C 6.164114 5.476238 7.225475 13.974267 6.278080 30 C 5.920988 5.413851 6.682165 13.802354 6.208381 31 C 4.919499 4.870374 5.347436 12.561754 5.442188 32 H 2.101988 2.152231 6.341630 9.574038 1.082202 33 H 3.228483 2.151261 6.114355 12.201430 3.149590 34 H 3.266249 5.033458 1.951595 8.193553 4.400218 35 H 5.103108 6.125648 3.318535 10.936645 6.153104 36 H 6.927822 8.933026 3.350955 7.705608 8.228316 37 H 6.907587 9.094731 4.071334 5.628883 8.114941 38 H 8.059997 10.281373 5.832013 3.486289 9.105206 39 H 6.520200 8.595910 4.889073 3.498561 7.384815 40 H 5.040973 7.148846 2.525052 5.646576 6.139999 41 H 4.150877 4.472647 4.989006 10.806434 4.523255 42 H 7.111023 6.200938 8.301123 14.988167 7.102052 43 H 6.726849 6.101893 7.430349 14.696788 6.991041 44 H 3.259119 3.965797 4.007106 10.849665 4.124058 45 H 2.518068 4.188862 2.679446 9.084506 3.751467 46 H 5.622562 6.947260 3.014437 9.680916 6.649268 47 H 6.633023 7.905671 3.492783 10.585366 7.734258 48 H 6.074028 6.924188 4.195374 11.359257 6.969503 11 12 13 14 15 11 C 0.000000 12 C 2.523117 0.000000 13 C 3.369493 1.553192 0.000000 14 C 4.779887 2.542208 1.564765 0.000000 15 C 5.877648 3.914929 2.560236 1.532803 0.000000 16 C 5.429757 2.944702 2.522872 1.504412 2.483131 17 C 7.193866 4.759182 4.821000 3.914089 4.672582 18 C 6.635524 4.330293 4.268663 3.670745 4.359551 19 C 10.294070 8.872248 8.915305 8.916864 9.290143 20 C 7.335426 5.293383 5.278627 4.934308 5.499415 21 C 8.324808 6.337850 6.524321 6.144377 6.786092 22 C 9.194072 7.408404 7.588638 7.342720 7.906307 23 C 9.183618 7.588427 7.618217 7.541109 7.959849 24 C 8.297891 6.744776 6.587946 6.600796 6.904445 25 C 7.330726 5.553179 5.334675 5.239736 5.592305 26 C 3.278503 2.515523 1.523904 2.535930 3.016224 27 C 3.674880 3.575367 2.534921 3.632168 3.697979 28 C 4.338869 4.718051 3.808794 4.775436 4.693694 29 C 4.664023 5.084503 4.351970 5.121119 5.125689 30 C 4.355806 4.404149 3.848538 4.409005 4.652630 31 C 3.671233 3.122904 2.561270 3.108426 3.622684 32 H 3.135220 4.461612 5.213281 6.633666 7.619268 33 H 1.080991 2.857413 3.572195 4.848419 5.901842 34 H 4.391592 2.659345 1.919554 2.468353 3.030498 35 H 4.898967 2.754183 2.168239 1.093222 2.152239 36 H 8.115928 5.720763 5.881389 4.950238 5.670072 37 H 8.578158 6.503035 6.818921 6.309212 7.056936 38 H 10.032701 8.271765 8.550628 8.272193 8.882163 39 H 8.541654 7.199015 6.927698 7.077753 7.250303 40 H 6.783690 5.069300 4.618611 4.618982 4.825488 41 H 3.956381 3.811606 2.728559 3.881225 3.852372 42 H 5.496519 6.132531 5.436000 6.171830 6.091380 43 H 5.018150 5.090143 4.697569 5.078001 5.358472 44 H 2.730184 1.090504 2.190504 2.806682 4.230497 45 H 3.303768 1.090875 2.176898 2.737768 4.169218 46 H 6.061792 4.212473 2.786106 2.168948 1.092589 47 H 6.827638 4.706022 3.510788 2.168768 1.092586 48 H 5.862549 4.247709 2.825996 2.173522 1.092866 16 17 18 19 20 16 C 0.000000 17 C 2.432487 0.000000 18 C 2.227672 1.370892 0.000000 19 C 7.732314 6.603238 5.693224 0.000000 20 C 3.594669 2.533340 1.468727 4.224583 0.000000 21 C 4.718530 3.024918 2.501311 3.714602 1.403139 22 C 5.974304 4.401719 3.771770 2.450426 2.423241 23 C 6.320782 5.200194 4.265288 1.427944 2.796640 24 C 5.541614 4.941045 3.762695 2.449819 2.424481 25 C 4.159128 3.761397 2.485802 3.714276 1.402868 26 C 3.863827 6.244234 5.760471 10.304023 6.772900 27 C 4.892899 7.262572 6.590893 10.587593 7.419022 28 C 6.141487 8.546818 7.940033 11.934047 8.799451 29 C 6.574724 8.980422 8.562464 12.956498 9.571157 30 C 5.851330 8.184429 7.946952 12.735752 9.086987 31 C 4.505398 6.821024 6.586973 11.476158 7.747286 32 H 6.778965 7.980326 7.061646 8.822921 7.132947 33 H 5.696982 7.587138 7.170871 11.208453 8.022899 34 H 2.455334 4.232048 3.214885 7.129662 3.824792 35 H 2.116505 4.256952 4.325732 9.790255 5.695199 36 H 3.491638 1.080837 2.215343 6.599271 2.938062 37 H 4.824894 2.738684 2.729046 4.580375 2.163904 38 H 6.860940 5.064299 4.645299 2.675613 3.406380 39 H 6.183913 5.879970 4.632156 2.675174 3.408000 40 H 3.783070 4.033213 2.687564 4.588563 2.153467 41 H 4.927850 7.185835 6.338430 9.852693 6.982377 42 H 7.638963 10.046019 9.640769 13.984717 10.645823 43 H 6.485083 8.726487 8.632637 13.612372 9.846731 44 H 3.333829 5.070125 4.919987 9.756150 6.025067 45 H 2.534494 3.900682 3.462372 7.993762 4.377630 46 H 2.769056 4.799106 4.206232 8.612264 5.113993 47 H 2.692262 4.480514 4.411190 9.471685 5.608637 48 H 3.437591 5.705942 5.414354 10.269334 6.545987 21 22 23 24 25 21 C 0.000000 22 C 1.384414 0.000000 23 C 2.410001 1.402892 0.000000 24 C 2.792529 2.430713 1.401670 0.000000 25 C 2.417445 2.790985 2.408895 1.385280 0.000000 26 C 8.040201 9.084399 9.043855 7.943194 6.732061 27 C 8.746640 9.661195 9.423938 8.209553 7.120846 28 C 10.128097 11.046640 10.791252 9.558205 8.490033 29 C 10.859482 11.877308 11.751197 10.576427 9.427700 30 C 10.307665 11.422562 11.457950 10.379281 9.144870 31 C 8.944965 10.080760 10.172222 9.142940 7.879316 32 H 7.925737 8.354676 8.045513 7.259785 6.771594 33 H 9.033701 9.991021 10.046060 9.149862 8.100669 34 H 5.165042 6.053221 5.881955 4.751534 3.562214 35 H 6.791971 8.061808 8.391589 7.540534 6.167009 36 H 2.927957 4.247397 5.268520 5.284967 4.288830 37 H 1.084881 2.132209 3.388339 3.877205 3.405867 38 H 2.145768 1.084624 2.161212 3.413440 3.875586 39 H 3.877389 3.413857 2.160285 1.084867 2.147479 40 H 3.399402 3.875168 3.392512 2.141509 1.084215 41 H 8.330875 9.131183 8.760170 7.490716 6.502931 42 H 11.939994 12.948941 12.797318 11.603376 10.474306 43 H 11.017761 12.184861 12.305991 11.276176 10.009508 44 H 6.981006 8.131957 8.442997 7.676914 6.449085 45 H 5.328004 6.413959 6.692045 5.967460 4.785333 46 H 6.467624 7.460377 7.344530 6.193225 4.960223 47 H 6.800801 7.963285 8.125577 7.167905 5.852706 48 H 7.847559 8.955358 8.960911 7.854441 6.569556 26 27 28 29 30 26 C 0.000000 27 C 1.395586 0.000000 28 C 2.409269 1.386091 0.000000 29 C 2.828134 2.429696 1.385994 0.000000 30 C 2.444971 2.786377 2.381934 1.390522 0.000000 31 C 1.395798 2.379834 2.722762 2.395466 1.385232 32 H 5.611236 5.569017 6.388108 7.172735 7.209405 33 H 3.122101 3.618708 4.027048 4.039681 3.593908 34 H 3.192418 3.614558 4.998688 5.877266 5.629680 35 H 2.745796 4.029453 4.978433 5.024266 4.062433 36 H 7.297023 8.337987 9.615802 10.016209 9.174190 37 H 8.337758 9.182324 10.546285 11.161756 10.486643 38 H 10.059303 10.681798 12.067801 12.866751 12.364935 39 H 8.171528 8.254939 9.555040 10.668248 10.611774 40 H 5.920826 6.192575 7.541942 8.532170 8.343042 41 H 2.147931 1.082856 2.147428 3.404895 3.869128 42 H 3.912232 3.406548 2.148996 1.084284 2.163679 43 H 3.412257 3.870194 3.379613 2.163515 1.084340 44 H 2.749742 3.991681 4.933362 4.997694 4.072660 45 H 3.460740 4.479020 5.706126 6.137493 5.442200 46 H 3.358713 3.715044 4.802933 5.498515 5.261285 47 H 4.018280 4.756073 5.670350 5.979974 5.407363 48 H 2.684765 3.214421 3.958439 4.269135 3.875236 31 32 33 34 35 31 C 0.000000 32 H 6.480709 0.000000 33 H 3.101906 4.166474 0.000000 34 H 4.427007 5.034478 4.963620 0.000000 35 H 2.791742 7.134488 4.757389 3.479665 0.000000 36 H 7.814895 8.795853 8.511112 5.277440 5.200108 37 H 9.105199 8.411877 9.215022 5.702438 6.803014 38 H 11.009075 9.122923 10.829442 7.081684 8.927906 39 H 9.448622 7.282471 9.424875 5.023507 8.080722 40 H 7.134414 6.390709 7.520942 2.753900 5.630907 41 H 3.368861 5.211517 4.174340 3.181180 4.520927 42 H 3.389415 7.951812 4.807521 6.932127 6.029578 43 H 2.136375 8.012673 4.117304 6.549143 4.528669 44 H 2.831670 5.160787 2.691043 3.636890 2.572308 45 H 4.117536 4.600338 3.791660 2.547772 3.060145 46 H 4.271215 7.389428 6.244646 2.594939 3.061452 47 H 4.420766 8.582108 6.815870 3.848363 2.507631 48 H 3.084092 7.859334 5.731518 3.696965 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.309058 0.000000 38 H 4.706423 2.454992 0.000000 39 H 6.298726 4.962042 4.309990 0.000000 40 H 4.761564 4.302879 4.959781 2.470724 0.000000 41 H 8.263928 8.878737 10.175206 7.431319 5.526217 42 H 11.076973 12.245501 13.942768 11.656641 9.559543 43 H 9.664573 11.111228 13.093958 11.562972 9.252028 44 H 5.961374 6.997497 8.936645 8.195712 6.020762 45 H 4.813705 5.455325 7.240257 6.532404 4.473737 46 H 5.808315 6.895913 8.483071 6.423915 4.086216 47 H 5.368102 6.976864 8.888602 7.591716 5.201165 48 H 6.700422 8.120110 9.941695 8.124676 5.737131 41 42 43 44 45 41 H 0.000000 42 H 4.290584 0.000000 43 H 4.953028 2.520938 0.000000 44 H 4.472367 5.997725 4.557033 0.000000 45 H 4.549327 7.196535 6.099127 1.770090 0.000000 46 H 3.558415 6.457397 6.088110 4.763765 4.379055 47 H 4.932276 6.895842 5.976913 4.907006 4.818176 48 H 3.569727 5.167169 4.569176 4.441533 4.740120 46 47 48 46 H 0.000000 47 H 1.775429 0.000000 48 H 1.776003 1.770417 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331086 0.0726351 0.0652036 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2562732922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.021275 0.004776 -0.005665 Rot= 1.000000 -0.000048 0.000557 -0.000383 Ang= -0.08 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1659 1466. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1368 253. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75103664 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.000134873 0.000662316 -0.000245250 2 9 -0.000072656 0.001139675 0.000178623 3 9 -0.000612549 0.000136979 0.000308036 4 8 -0.001117355 -0.001007439 0.001743474 5 7 0.001220678 -0.000377279 0.001234662 6 7 -0.000399977 -0.001612590 0.001034391 7 7 -0.000644357 0.000610630 -0.000799724 8 7 0.000112900 0.000041486 -0.001085936 9 7 -0.000222861 0.000395629 -0.000735776 10 6 -0.002762987 0.000201403 -0.001437824 11 6 0.001763671 0.000868983 0.000494219 12 6 0.001462820 0.000080329 -0.000412772 13 6 -0.001055596 0.000024752 0.000062418 14 6 0.000256917 0.000016750 0.000609233 15 6 0.000164796 0.000026414 0.000192311 16 6 -0.000050807 -0.000829312 0.000144765 17 6 -0.000083236 -0.000158640 -0.000208660 18 6 0.000702670 -0.000140953 -0.000275606 19 6 0.000316743 -0.000725109 0.001460865 20 6 0.000422935 -0.000102028 0.000053059 21 6 0.000397019 -0.000227833 -0.000782533 22 6 0.000554224 -0.000152377 -0.000634068 23 6 0.000132869 0.000142109 -0.000282541 24 6 -0.000714335 0.000194220 0.000635637 25 6 -0.000776664 0.000260584 0.000203971 26 6 -0.000274469 -0.001041709 -0.000492150 27 6 -0.000013557 0.000109206 0.000349447 28 6 0.000422366 0.000048923 -0.000186966 29 6 0.000290971 -0.000179544 -0.000127290 30 6 0.000014912 -0.000084733 0.000201134 31 6 0.000055399 -0.000004080 -0.000144729 32 1 -0.000293059 -0.000059969 -0.000154137 33 1 0.000261764 0.000145316 -0.000320566 34 1 0.000583033 0.001200674 -0.000190422 35 1 0.000215073 -0.000096884 0.000134696 36 1 0.000093817 -0.000020096 -0.000148690 37 1 -0.000105395 0.000135884 -0.000093632 38 1 0.000301068 -0.000113023 0.000023001 39 1 -0.000023020 0.000022932 0.000273228 40 1 -0.000180499 0.000162214 -0.000008324 41 1 0.000026474 0.000022385 0.000069307 42 1 0.000069554 -0.000038619 0.000098999 43 1 -0.000072558 -0.000000963 0.000060642 44 1 -0.000411243 0.000433292 -0.000667030 45 1 0.000258604 0.000021280 0.000039840 46 1 -0.000127990 -0.000011518 -0.000184690 47 1 -0.000159516 -0.000182042 -0.000008250 48 1 0.000208282 0.000062376 0.000021610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002762987 RMS 0.000583204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543775 RMS 0.000546754 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= 7.94D-05 DEPred=-2.90D-04 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.88D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00210 0.00302 0.00333 0.00589 0.00787 Eigenvalues --- 0.01075 0.01177 0.01270 0.01464 0.01548 Eigenvalues --- 0.01696 0.01719 0.01720 0.01802 0.01841 Eigenvalues --- 0.02017 0.02073 0.02081 0.02141 0.02148 Eigenvalues --- 0.02179 0.02182 0.02183 0.02189 0.02209 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02278 0.02353 0.02462 Eigenvalues --- 0.02483 0.02530 0.02563 0.04202 0.04460 Eigenvalues --- 0.04825 0.05382 0.05459 0.05560 0.05632 Eigenvalues --- 0.05841 0.06622 0.07242 0.09543 0.12590 Eigenvalues --- 0.14910 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 0.16453 Eigenvalues --- 0.17466 0.17663 0.19542 0.21949 0.22096 Eigenvalues --- 0.22303 0.22683 0.23320 0.23513 0.23695 Eigenvalues --- 0.23727 0.24372 0.24623 0.24865 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26018 0.27347 0.28298 0.29167 0.29355 Eigenvalues --- 0.30548 0.31538 0.33464 0.34121 0.34433 Eigenvalues --- 0.34487 0.34530 0.34565 0.34691 0.35275 Eigenvalues --- 0.35331 0.35419 0.35438 0.35454 0.35485 Eigenvalues --- 0.35506 0.35662 0.35829 0.35853 0.35939 Eigenvalues --- 0.36170 0.38648 0.41048 0.41701 0.42467 Eigenvalues --- 0.42946 0.43116 0.44534 0.45511 0.46042 Eigenvalues --- 0.46741 0.46777 0.47005 0.47045 0.47618 Eigenvalues --- 0.47810 0.48136 0.48323 0.49220 0.51877 Eigenvalues --- 0.52304 0.53916 0.54452 0.56531 0.59540 Eigenvalues --- 0.62578 0.64160 1.26527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.98481746D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37610 0.34072 0.28318 Iteration 1 RMS(Cart)= 0.11168268 RMS(Int)= 0.00115427 Iteration 2 RMS(Cart)= 0.00352944 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28005 -0.00044 0.00237 -0.00544 -0.00307 3.27698 R2 3.23606 0.00040 0.00159 -0.00241 -0.00082 3.23523 R3 2.55497 0.00043 0.00231 -0.00407 -0.00176 2.55321 R4 2.53945 -0.00069 -0.00444 0.00804 0.00360 2.54305 R5 2.65196 -0.00027 -0.00411 0.00766 0.00355 2.65552 R6 1.84703 -0.00084 -0.00363 0.00683 0.00320 1.85023 R7 2.55022 -0.00145 -0.00090 0.00035 -0.00055 2.54967 R8 2.53899 0.00114 0.00316 -0.00495 -0.00179 2.53720 R9 2.73280 -0.00085 -0.00452 0.00782 0.00330 2.73611 R10 2.49589 -0.00008 -0.00036 0.00061 0.00025 2.49614 R11 2.56538 -0.00016 -0.00048 0.00072 0.00024 2.56562 R12 2.50019 -0.00233 -0.00422 0.00617 0.00195 2.50214 R13 2.46498 -0.00060 -0.00173 0.00316 0.00143 2.46640 R14 2.60425 -0.00059 -0.00094 0.00137 0.00043 2.60468 R15 2.19744 -0.00077 -0.00085 0.00135 0.00050 2.19795 R16 2.04507 -0.00033 -0.00055 0.00054 -0.00000 2.04506 R17 2.04278 0.00011 0.00039 -0.00065 -0.00026 2.04251 R18 2.93511 -0.00038 -0.00046 0.00056 0.00010 2.93521 R19 2.06075 0.00072 0.00131 -0.00166 -0.00035 2.06040 R20 2.06146 0.00000 0.00092 -0.00182 -0.00090 2.06056 R21 2.95698 -0.00085 -0.00124 0.00230 0.00106 2.95804 R22 2.87976 -0.00027 0.00019 -0.00129 -0.00111 2.87865 R23 2.89658 0.00007 -0.00010 0.00032 0.00022 2.89680 R24 2.84293 -0.00155 -0.00212 0.00296 0.00084 2.84377 R25 2.06589 -0.00025 0.00073 -0.00155 -0.00082 2.06507 R26 2.06469 -0.00013 -0.00033 0.00044 0.00011 2.06481 R27 2.06469 0.00023 0.00049 -0.00060 -0.00010 2.06458 R28 2.06522 -0.00000 -0.00002 0.00000 -0.00001 2.06520 R29 2.59061 0.00046 0.00020 -0.00019 0.00001 2.59062 R30 2.04249 -0.00017 -0.00035 0.00041 0.00007 2.04255 R31 2.77549 0.00014 0.00007 0.00012 0.00019 2.77568 R32 2.69842 0.00065 0.00143 -0.00200 -0.00057 2.69785 R33 2.65155 -0.00068 -0.00144 0.00204 0.00060 2.65215 R34 2.65104 -0.00105 -0.00170 0.00218 0.00049 2.65152 R35 2.61616 0.00036 -0.00000 0.00038 0.00037 2.61654 R36 2.05013 0.00010 0.00050 -0.00084 -0.00034 2.04979 R37 2.65108 -0.00093 -0.00124 0.00139 0.00014 2.65122 R38 2.04964 -0.00003 0.00017 -0.00039 -0.00022 2.04943 R39 2.64877 -0.00059 -0.00112 0.00152 0.00039 2.64917 R40 2.61780 0.00043 0.00015 0.00017 0.00032 2.61812 R41 2.05010 -0.00013 0.00002 -0.00023 -0.00021 2.04989 R42 2.04887 -0.00002 0.00007 -0.00018 -0.00011 2.04876 R43 2.63728 -0.00034 -0.00057 0.00063 0.00006 2.63733 R44 2.63768 0.00049 -0.00008 0.00056 0.00047 2.63815 R45 2.61933 -0.00023 0.00039 -0.00102 -0.00063 2.61870 R46 2.04630 0.00003 -0.00003 0.00015 0.00011 2.04642 R47 2.61915 -0.00034 0.00024 -0.00077 -0.00053 2.61862 R48 2.62771 0.00018 -0.00002 0.00026 0.00025 2.62795 R49 2.04900 -0.00010 -0.00010 0.00005 -0.00005 2.04895 R50 2.61771 -0.00014 -0.00046 0.00079 0.00033 2.61804 R51 2.04911 0.00003 0.00014 -0.00022 -0.00009 2.04902 A1 1.56605 -0.00086 -0.00162 0.00217 0.00056 1.56661 A2 1.85149 0.00000 0.00576 -0.01060 -0.00484 1.84665 A3 1.91187 0.00095 0.00022 0.00178 0.00200 1.91386 A4 2.11095 -0.00055 -0.00406 0.00642 0.00236 2.11331 A5 2.25948 -0.00040 0.00372 -0.00790 -0.00419 2.25529 A6 1.79265 -0.00212 -0.00225 -0.00034 -0.00259 1.79005 A7 1.78779 -0.00128 -0.00078 -0.00191 -0.00269 1.78510 A8 1.95929 -0.00021 0.00027 -0.00022 0.00006 1.95936 A9 2.00487 0.00217 0.00250 0.00040 0.00290 2.00777 A10 2.12431 -0.00112 -0.00102 -0.00076 -0.00178 2.12253 A11 2.15396 -0.00105 -0.00147 0.00034 -0.00113 2.15284 A12 1.92760 0.00027 0.00031 0.00007 0.00038 1.92798 A13 2.14436 0.00024 0.00036 0.00029 0.00065 2.14501 A14 2.21111 -0.00051 -0.00061 -0.00051 -0.00111 2.21000 A15 1.96291 0.00090 0.00047 0.00125 0.00173 1.96463 A16 1.90132 -0.00030 0.00324 -0.00739 -0.00415 1.89718 A17 1.85915 -0.00036 -0.00246 0.00346 0.00100 1.86015 A18 1.93186 -0.00049 -0.00350 0.00563 0.00213 1.93399 A19 1.91280 -0.00008 0.00072 -0.00145 -0.00073 1.91207 A20 1.89327 0.00034 0.00165 -0.00176 -0.00011 1.89317 A21 1.91755 -0.00021 0.00203 -0.00520 -0.00318 1.91437 A22 1.92690 -0.00100 -0.00368 0.00696 0.00329 1.93019 A23 1.87218 0.00066 -0.00044 0.00025 -0.00020 1.87198 A24 1.90664 0.00120 0.00164 0.00045 0.00210 1.90874 A25 1.91405 -0.00093 -0.00133 0.00134 0.00001 1.91406 A26 1.92635 0.00024 0.00173 -0.00386 -0.00213 1.92422 A27 1.94576 0.00049 -0.00189 0.00273 0.00086 1.94663 A28 1.92957 -0.00066 -0.00430 0.00887 0.00458 1.93415 A29 1.88508 0.00003 0.00181 -0.00363 -0.00183 1.88325 A30 1.91429 -0.00059 -0.00110 -0.00110 -0.00219 1.91210 A31 1.90128 -0.00018 0.00278 -0.00585 -0.00306 1.89821 A32 1.88647 0.00094 0.00297 -0.00141 0.00155 1.88802 A33 1.92480 0.00024 -0.00248 0.00515 0.00268 1.92747 A34 1.92455 0.00013 0.00241 -0.00392 -0.00151 1.92304 A35 1.93084 -0.00018 -0.00034 -0.00003 -0.00037 1.93047 A36 1.89682 -0.00012 0.00082 -0.00163 -0.00081 1.89601 A37 1.89736 -0.00013 -0.00158 0.00231 0.00073 1.89809 A38 1.88862 0.00006 0.00119 -0.00196 -0.00077 1.88785 A39 1.98140 0.00103 0.00088 -0.00093 -0.00005 1.98135 A40 2.13952 0.00151 -0.00133 0.00429 0.00294 2.14246 A41 2.16194 -0.00254 0.00057 -0.00388 -0.00334 2.15860 A42 1.92650 0.00043 0.00051 -0.00002 0.00048 1.92698 A43 2.10698 -0.00019 0.00139 -0.00305 -0.00166 2.10532 A44 2.24941 -0.00023 -0.00191 0.00311 0.00120 2.25061 A45 1.99144 -0.00039 -0.00003 -0.00109 -0.00112 1.99032 A46 2.08814 0.00019 -0.00056 0.00176 0.00120 2.08933 A47 2.20352 0.00020 0.00057 -0.00065 -0.00008 2.20345 A48 2.11406 0.00023 0.00139 -0.00231 -0.00092 2.11313 A49 2.09260 0.00016 -0.00034 0.00113 0.00079 2.09339 A50 2.07653 -0.00039 -0.00105 0.00118 0.00013 2.07666 A51 2.10757 0.00027 0.00063 -0.00066 -0.00003 2.10754 A52 2.09990 -0.00029 -0.00157 0.00226 0.00070 2.10059 A53 2.07559 0.00002 0.00091 -0.00156 -0.00065 2.07494 A54 2.08882 0.00028 0.00145 -0.00221 -0.00076 2.08806 A55 2.09814 0.00019 0.00183 -0.00283 -0.00101 2.09714 A56 2.09619 -0.00047 -0.00328 0.00505 0.00177 2.09795 A57 2.09273 0.00014 0.00087 -0.00128 -0.00041 2.09232 A58 2.09336 0.00056 0.00221 -0.00326 -0.00106 2.09230 A59 2.09710 -0.00070 -0.00308 0.00454 0.00146 2.09856 A60 2.08768 0.00050 0.00239 -0.00358 -0.00119 2.08649 A61 2.09614 -0.00050 -0.00317 0.00485 0.00168 2.09782 A62 2.09935 -0.00000 0.00079 -0.00128 -0.00049 2.09886 A63 2.10863 0.00004 -0.00035 0.00075 0.00040 2.10902 A64 2.08412 -0.00026 -0.00216 0.00352 0.00137 2.08548 A65 2.09040 0.00022 0.00252 -0.00429 -0.00177 2.08863 A66 2.10232 -0.00124 -0.00162 0.00085 -0.00075 2.10157 A67 2.13910 0.00110 0.00072 0.00029 0.00102 2.14012 A68 2.04175 0.00014 0.00081 -0.00110 -0.00027 2.04147 A69 2.09477 0.00007 0.00030 -0.00063 -0.00033 2.09444 A70 2.08759 -0.00008 -0.00166 0.00300 0.00134 2.08893 A71 2.10082 0.00001 0.00135 -0.00238 -0.00102 2.09981 A72 2.06935 0.00005 0.00179 -0.00334 -0.00155 2.06780 A73 2.07681 -0.00009 -0.00033 0.00049 0.00017 2.07697 A74 2.13703 0.00004 -0.00147 0.00285 0.00138 2.13841 A75 2.06228 0.00001 0.00119 -0.00229 -0.00110 2.06118 A76 2.10160 -0.00008 -0.00257 0.00475 0.00219 2.10379 A77 2.11930 0.00007 0.00138 -0.00246 -0.00108 2.11822 A78 2.08234 0.00012 -0.00019 0.00062 0.00042 2.08276 A79 2.11894 0.00003 0.00144 -0.00264 -0.00120 2.11775 A80 2.08190 -0.00015 -0.00125 0.00202 0.00077 2.08267 A81 2.08153 0.00079 0.00132 -0.00131 0.00001 2.08154 A82 2.05347 -0.00041 -0.00069 0.00077 0.00009 2.05356 A83 2.14819 -0.00037 -0.00063 0.00054 -0.00010 2.14809 A84 3.13294 0.00078 0.00644 0.00186 0.00830 3.14124 A85 3.14653 -0.00031 -0.00394 0.00354 -0.00039 3.14614 D1 0.00553 -0.00016 -0.00489 0.00839 0.00350 0.00904 D2 3.12063 -0.00035 0.00167 -0.01245 -0.01081 3.10982 D3 0.00288 0.00014 0.00347 -0.00503 -0.00156 0.00131 D4 -3.11509 0.00008 0.00394 -0.00656 -0.00261 -3.11770 D5 1.27785 -0.00010 -0.04226 0.06747 0.02521 1.30306 D6 -0.82614 -0.00082 -0.04328 0.06582 0.02255 -0.80359 D7 -2.92581 -0.00094 -0.04298 0.06633 0.02335 -2.90247 D8 0.00228 0.00008 0.00150 -0.00189 -0.00039 0.00189 D9 3.10253 0.00011 -0.00108 0.00462 0.00355 3.10607 D10 -0.00352 -0.00008 -0.00134 0.00120 -0.00014 -0.00366 D11 -3.12957 -0.00012 -0.00633 0.01060 0.00428 -3.12530 D12 -3.09918 -0.00011 0.00181 -0.00652 -0.00471 -3.10389 D13 0.05795 -0.00015 -0.00318 0.00288 -0.00030 0.05765 D14 -1.57250 -0.00014 -0.01221 0.02355 0.01134 -1.56116 D15 2.56225 0.00010 -0.01039 0.02080 0.01042 2.57268 D16 0.52329 0.00005 -0.01264 0.02475 0.01211 0.53539 D17 1.51862 -0.00007 -0.01552 0.03187 0.01634 1.53496 D18 -0.62981 0.00016 -0.01370 0.02912 0.01542 -0.61440 D19 -2.66878 0.00011 -0.01596 0.03306 0.01710 -2.65168 D20 -0.00038 -0.00006 -0.00124 0.00205 0.00081 0.00043 D21 3.13221 0.00001 -0.00006 0.00042 0.00036 3.13257 D22 -0.00164 0.00002 0.00048 -0.00136 -0.00089 -0.00253 D23 -3.13406 -0.00006 -0.00073 0.00030 -0.00043 -3.13449 D24 0.00303 0.00003 0.00052 0.00005 0.00058 0.00361 D25 3.12835 0.00009 0.00575 -0.00978 -0.00402 3.12433 D26 -0.01237 0.00013 0.00488 -0.00930 -0.00443 -0.01680 D27 -3.12708 0.00025 -0.00175 0.01171 0.00993 -3.11715 D28 0.01485 -0.00003 -0.00214 0.00536 0.00321 0.01806 D29 -3.13955 -0.00006 -0.00369 0.00688 0.00319 -3.13636 D30 0.93624 0.00031 -0.01851 0.02547 0.00696 0.94320 D31 3.05243 -0.00029 -0.02071 0.03108 0.01036 3.06280 D32 -1.11743 0.00018 -0.01838 0.02745 0.00907 -1.10836 D33 3.06747 0.00020 -0.01653 0.02090 0.00437 3.07185 D34 -1.09952 -0.00040 -0.01873 0.02651 0.00777 -1.09175 D35 1.01380 0.00007 -0.01640 0.02288 0.00648 1.02029 D36 -1.12822 0.00025 -0.01620 0.02131 0.00511 -1.12311 D37 0.98797 -0.00035 -0.01841 0.02692 0.00851 0.99648 D38 3.10130 0.00012 -0.01608 0.02329 0.00722 3.10852 D39 -1.01899 -0.00061 -0.01548 -0.06947 -0.08495 -1.10394 D40 1.11528 -0.00148 -0.02115 -0.06276 -0.08392 1.03137 D41 -3.10719 -0.00070 -0.01894 -0.06160 -0.08054 3.09545 D42 -3.12950 -0.00049 -0.01675 -0.06770 -0.08445 3.06924 D43 -0.99522 -0.00137 -0.02242 -0.06099 -0.08341 -1.07864 D44 1.06549 -0.00058 -0.02021 -0.05983 -0.08003 0.98545 D45 1.04786 -0.00026 -0.01725 -0.06723 -0.08447 0.96339 D46 -3.10105 -0.00114 -0.02292 -0.06052 -0.08344 3.09870 D47 -1.04034 -0.00036 -0.02070 -0.05936 -0.08006 -1.12040 D48 -0.03504 0.00030 0.01300 0.00753 0.02053 -0.01451 D49 3.11371 0.00066 0.02125 -0.00032 0.02094 3.13465 D50 2.04673 -0.00008 0.01444 0.00218 0.01662 2.06335 D51 -1.08770 0.00029 0.02269 -0.00566 0.01702 -1.07068 D52 -2.13507 0.00097 0.01673 0.00116 0.01789 -2.11718 D53 1.01368 0.00133 0.02497 -0.00668 0.01829 1.03198 D54 1.01234 -0.00042 -0.00835 0.01727 0.00891 1.02125 D55 3.10727 -0.00034 -0.00738 0.01603 0.00865 3.11592 D56 -1.08732 -0.00030 -0.00456 0.01104 0.00649 -1.08083 D57 -1.13071 0.00050 -0.00088 0.00491 0.00403 -1.12668 D58 0.96422 0.00058 0.00009 0.00368 0.00377 0.96799 D59 3.05282 0.00062 0.00291 -0.00131 0.00161 3.05442 D60 3.09093 -0.00019 -0.00548 0.01070 0.00522 3.09615 D61 -1.09733 -0.00012 -0.00451 0.00947 0.00496 -1.09237 D62 0.99127 -0.00007 -0.00169 0.00448 0.00279 0.99406 D63 2.38858 -0.00004 -0.01086 0.00959 -0.00126 2.38732 D64 -0.78226 -0.00018 -0.00362 -0.01336 -0.01697 -0.79924 D65 -1.74199 -0.00027 -0.01684 0.01827 0.00142 -1.74057 D66 1.37034 -0.00041 -0.00960 -0.00468 -0.01428 1.35606 D67 0.32873 -0.00027 -0.01236 0.00978 -0.00260 0.32613 D68 -2.84212 -0.00041 -0.00512 -0.01318 -0.01830 -2.86042 D69 -0.01041 -0.00010 -0.00156 0.00102 -0.00053 -0.01094 D70 -3.13820 -0.00007 0.00011 -0.00063 -0.00052 -3.13871 D71 3.10509 -0.00002 -0.00202 0.00260 0.00058 3.10567 D72 -0.02270 0.00001 -0.00035 0.00095 0.00060 -0.02210 D73 2.86380 0.00005 0.00015 0.00094 0.00109 2.86490 D74 -0.27836 0.00004 -0.00102 0.00274 0.00172 -0.27663 D75 -0.29229 0.00001 -0.00160 0.00266 0.00106 -0.29123 D76 2.84874 -0.00000 -0.00277 0.00446 0.00169 2.85043 D77 3.13092 -0.00001 -0.00241 0.00433 0.00191 3.13283 D78 -0.02782 -0.00005 -0.00446 0.00744 0.00297 -0.02485 D79 -0.01011 -0.00000 -0.00125 0.00254 0.00129 -0.00882 D80 3.11433 -0.00003 -0.00330 0.00565 0.00235 3.11668 D81 -3.13428 0.00002 0.00251 -0.00433 -0.00182 -3.13610 D82 -0.00248 0.00005 0.00393 -0.00663 -0.00270 -0.00518 D83 0.00675 0.00001 0.00137 -0.00257 -0.00120 0.00555 D84 3.13856 0.00004 0.00278 -0.00487 -0.00208 3.13648 D85 0.00678 -0.00001 -0.00013 -0.00010 -0.00022 0.00656 D86 3.13924 -0.00002 -0.00056 0.00056 0.00000 3.13924 D87 -3.11789 0.00002 0.00192 -0.00321 -0.00128 -3.11917 D88 0.01456 0.00001 0.00149 -0.00255 -0.00106 0.01351 D89 3.13830 0.00002 0.00157 -0.00284 -0.00128 3.13702 D90 -0.00001 0.00002 0.00142 -0.00237 -0.00095 -0.00096 D91 0.00583 0.00002 0.00197 -0.00346 -0.00149 0.00434 D92 -3.13248 0.00002 0.00183 -0.00299 -0.00116 -3.13364 D93 3.14159 -0.00001 -0.00145 0.00282 0.00136 -3.14023 D94 0.00469 -0.00003 -0.00240 0.00411 0.00171 0.00640 D95 -0.00329 -0.00001 -0.00131 0.00235 0.00104 -0.00225 D96 -3.14019 -0.00004 -0.00226 0.00365 0.00139 -3.13880 D97 -0.00014 -0.00000 -0.00009 0.00014 0.00005 -0.00010 D98 -3.13191 -0.00003 -0.00150 0.00240 0.00091 -3.13100 D99 3.13674 0.00002 0.00085 -0.00114 -0.00030 3.13645 D100 0.00498 -0.00001 -0.00056 0.00112 0.00057 0.00554 D101 -3.12899 0.00008 0.00323 -0.00348 -0.00024 -3.12923 D102 0.01354 0.00015 0.00028 0.00288 0.00316 0.01670 D103 0.00584 -0.00026 -0.00457 0.00395 -0.00062 0.00522 D104 -3.13483 -0.00018 -0.00752 0.01030 0.00278 -3.13205 D105 -0.01414 0.00040 -0.00002 0.00419 0.00418 -0.00996 D106 3.12895 -0.00012 -0.00409 0.00469 0.00061 3.12956 D107 3.13437 0.00076 0.00799 -0.00340 0.00458 3.13895 D108 -0.00572 0.00024 0.00391 -0.00291 0.00100 -0.00472 D109 3.13857 0.00012 0.00232 -0.00238 -0.00006 3.13851 D110 -0.00223 0.00010 0.00225 -0.00260 -0.00035 -0.00258 D111 -0.00396 0.00004 0.00531 -0.00878 -0.00348 -0.00744 D112 3.13843 0.00002 0.00523 -0.00900 -0.00377 3.13466 D113 3.14050 0.00008 0.00096 -0.00029 0.00067 3.14117 D114 0.00164 -0.00007 -0.00150 0.00173 0.00023 0.00187 D115 -0.00190 0.00011 0.00103 -0.00007 0.00096 -0.00093 D116 -3.14075 -0.00005 -0.00142 0.00195 0.00052 -3.14023 D117 0.00213 -0.00014 -0.00177 0.00119 -0.00058 0.00155 D118 -3.13731 -0.00025 -0.00256 0.00088 -0.00169 -3.13900 D119 3.14096 0.00002 0.00071 -0.00083 -0.00013 3.14083 D120 0.00151 -0.00009 -0.00008 -0.00115 -0.00123 0.00028 D121 -3.13837 -0.00056 -0.00475 0.00082 -0.00393 3.14089 D122 0.00174 -0.00004 -0.00074 0.00034 -0.00040 0.00134 D123 0.00112 -0.00044 -0.00398 0.00113 -0.00285 -0.00173 D124 3.14124 0.00007 0.00004 0.00064 0.00068 -3.14127 Item Value Threshold Converged? Maximum Force 0.002544 0.000002 NO RMS Force 0.000547 0.000001 NO Maximum Displacement 0.430094 0.000006 NO RMS Displacement 0.112069 0.000004 NO Predicted change in Energy=-3.109909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966234 7.960231 6.720357 2 9 0 -1.991790 10.791127 2.765363 3 9 0 2.433254 9.304362 0.014090 4 8 0 1.082614 8.468734 4.537839 5 7 0 1.101532 11.270948 5.063005 6 7 0 2.120626 11.029330 5.913582 7 7 0 2.669766 12.682915 4.474822 8 7 0 -0.487946 7.384981 6.509666 9 7 0 3.767118 4.148863 11.948389 10 6 0 3.034619 11.898454 5.521130 11 6 0 1.444830 12.253009 4.214266 12 6 0 -0.116693 10.490187 5.115040 13 6 0 -0.054462 9.227613 4.212481 14 6 0 -1.356439 8.381985 4.412512 15 6 0 -1.393969 7.174920 3.468356 16 6 0 -1.474843 7.911193 5.836916 17 6 0 -2.185452 7.242317 8.064218 18 6 0 -0.864471 7.009313 7.781246 19 6 0 2.981885 4.637940 11.243391 20 6 0 0.123337 6.403514 8.683854 21 6 0 -0.116416 6.312067 10.063654 22 6 0 0.814932 5.730375 10.907085 23 6 0 2.015509 5.233676 10.377724 24 6 0 2.271524 5.324137 9.002393 25 6 0 1.329599 5.905048 8.168854 26 6 0 0.083596 9.646091 2.754293 27 6 0 1.209511 9.276860 2.016911 28 6 0 1.333276 9.674582 0.695237 29 6 0 0.370193 10.436470 0.053208 30 6 0 -0.759108 10.808105 0.774654 31 6 0 -0.881461 10.410599 2.096156 32 1 0 3.995107 11.973110 6.014130 33 1 0 0.778840 12.627943 3.449988 34 1 0 0.875550 8.029086 5.387819 35 1 0 -2.212007 9.025779 4.194051 36 1 0 -2.737490 7.015916 8.965485 37 1 0 -1.031168 6.710990 10.488707 38 1 0 0.620656 5.666758 11.972153 39 1 0 3.198897 4.937535 8.593470 40 1 0 1.521238 5.967136 7.103576 41 1 0 1.981507 8.676070 2.481435 42 1 0 0.499456 10.728804 -0.982865 43 1 0 -1.546296 11.401883 0.323592 44 1 0 -0.953529 11.128688 4.830759 45 1 0 -0.249285 10.189396 6.154711 46 1 0 -0.523530 6.535121 3.632295 47 1 0 -2.297657 6.586696 3.644320 48 1 0 -1.398087 7.502154 2.425647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960392 0.000000 3 F 8.714079 5.418578 0.000000 4 O 4.627649 4.241125 4.794455 0.000000 5 N 5.500399 3.883044 5.579648 2.851063 0.000000 6 N 5.995532 5.184592 6.154450 3.086550 1.349227 7 N 7.688346 5.313306 5.600775 4.503592 2.190654 8 N 2.552884 5.280452 7.376309 2.743954 4.440721 9 N 9.337927 12.712697 13.068506 8.987998 10.258555 10 C 7.277224 5.838255 6.117062 4.066960 2.083379 11 C 6.645745 4.005843 5.226181 3.815315 1.342630 12 C 4.134924 3.021181 5.824783 2.420283 1.447885 13 C 4.046495 2.879577 4.880687 1.405239 2.496984 14 C 2.845253 2.986760 5.878662 2.443811 3.848489 15 C 3.696517 3.732096 5.578002 2.991857 5.054490 16 C 1.734105 4.242133 7.149786 2.922164 4.304022 17 C 1.712012 6.380394 9.507314 4.961825 6.003450 18 C 2.539122 6.382166 8.744766 4.054718 5.423609 19 C 8.177749 11.596383 12.172661 7.952775 9.259033 20 C 3.977957 7.665080 9.429498 4.730200 6.144862 21 C 4.692073 8.766074 10.791124 6.051737 7.147055 22 C 6.066150 9.988821 11.577982 6.938123 8.058124 23 C 6.754865 10.241667 11.142257 6.740931 8.095076 24 C 6.292122 9.325469 9.831477 5.588761 7.228570 25 C 4.977561 8.006442 8.903570 4.451714 6.204127 26 C 5.279512 2.370328 3.625794 2.359077 3.001084 27 C 6.425944 3.619601 2.347252 2.650330 3.642352 28 C 7.597819 4.072856 1.345725 4.035157 4.656123 29 C 7.855850 3.613936 2.353597 4.948883 5.131206 30 C 6.952207 2.341520 3.609830 4.798558 4.697463 31 C 5.633278 1.351100 4.067689 3.686495 3.670784 32 H 8.066115 6.913357 6.749968 4.789853 3.125771 33 H 6.819709 3.393965 5.058524 4.309839 2.132461 34 H 4.066904 4.767367 5.738443 0.979098 3.265921 35 H 2.843672 2.281688 6.255248 3.359020 4.095779 36 H 2.446356 7.297246 10.587778 6.025606 6.933451 37 H 4.416509 8.787512 11.333375 6.555194 7.401343 38 H 6.760707 10.855828 12.629843 7.958235 8.909238 39 H 7.117168 9.755747 9.657181 5.778941 7.548194 40 H 4.925108 7.377828 7.888577 3.610178 5.698289 41 H 6.554466 4.510118 2.585849 2.253839 3.764604 42 H 8.889074 4.501045 2.600486 5.993843 6.099914 43 H 7.401337 2.556117 4.509124 5.768398 5.430486 44 H 4.202461 2.336192 6.164313 3.362593 2.073030 45 H 3.559627 3.858249 6.759181 2.710887 2.046042 46 H 4.187347 4.584860 5.431635 2.671810 5.207284 47 H 3.434472 4.306200 6.553304 3.970727 5.958974 48 H 4.594938 3.359350 4.872651 3.398457 5.235223 6 7 8 9 10 6 N 0.000000 7 N 2.259630 0.000000 8 N 4.521199 6.494600 0.000000 9 N 9.298960 11.396861 7.626122 0.000000 10 C 1.320901 1.357666 5.810087 10.094671 0.000000 11 C 2.200401 1.324076 5.718582 11.440580 2.088308 12 C 2.435968 3.603095 3.424195 10.099061 3.475471 13 C 3.297110 4.407873 2.976619 10.012115 4.288167 14 C 4.620782 5.891706 2.479184 10.047866 5.733758 15 C 5.760901 6.918447 3.180340 10.378092 6.792499 16 C 4.759838 6.465479 1.305165 8.887259 6.027705 17 C 6.124460 8.127547 2.306190 7.751730 7.442852 18 C 5.344109 7.457414 1.378337 6.855572 6.649415 19 C 8.366510 10.518201 6.480287 1.163104 9.244572 20 C 5.749934 7.976912 2.462527 5.386815 6.976586 21 C 6.669335 8.921074 3.730953 4.828407 7.859470 22 C 7.397218 9.651540 4.875706 3.507263 8.484145 23 C 7.316367 9.526986 5.085005 2.590742 8.309294 24 C 6.489434 8.649226 4.251523 3.506702 7.478179 25 C 5.654223 7.834628 2.871686 4.828102 6.770410 26 C 4.005490 4.344053 4.420645 11.327809 4.630018 27 C 4.368676 4.446895 5.161919 11.466123 4.741658 28 C 5.448522 5.012138 6.508971 12.770693 5.579375 29 C 6.144875 5.466738 7.192624 13.876903 6.255777 30 C 5.894947 5.381759 6.684435 13.772603 6.173351 31 C 4.895722 4.840731 5.365472 12.565235 5.411085 32 H 2.101073 2.151702 6.433836 9.822742 1.082201 33 H 3.228815 2.151489 6.201211 12.371234 3.148066 34 H 3.290609 5.070591 1.879503 8.152200 4.432985 35 H 5.073728 6.106159 3.320644 10.939104 6.127029 36 H 7.001635 9.028807 3.350777 7.708932 8.307828 37 H 7.036592 9.248114 4.072116 5.631936 8.253316 38 H 8.228813 10.470687 5.832671 3.493536 9.288539 39 H 6.741990 8.788296 4.891323 3.492902 7.610562 40 H 5.234612 7.302818 2.529789 5.641127 6.322578 41 H 4.163751 4.527923 4.898137 10.644587 4.553301 42 H 7.090803 6.189922 8.264026 14.872477 7.077929 43 H 6.695753 6.053836 7.451383 14.696074 6.945918 44 H 3.260798 3.958608 4.129266 11.030101 4.120009 45 H 2.525888 4.190528 2.836845 9.283654 3.755840 46 H 5.691550 6.978707 3.000465 9.657190 6.707717 47 H 6.663916 7.907522 3.481741 10.567975 7.756956 48 H 6.081776 6.898320 4.185845 11.340481 6.968382 11 12 13 14 15 11 C 0.000000 12 C 2.521367 0.000000 13 C 3.376521 1.553247 0.000000 14 C 4.782388 2.544608 1.565326 0.000000 15 C 5.865334 3.915864 2.561552 1.532920 0.000000 16 C 5.478034 3.002813 2.527694 1.504856 2.481675 17 C 7.287531 4.850368 4.828913 3.914213 4.664004 18 C 6.749264 4.447955 4.279375 3.670780 4.348426 19 C 10.476660 9.022564 8.928505 8.916268 9.275533 20 C 7.479315 5.430924 5.291534 4.934415 5.486228 21 C 8.482194 6.476532 6.537620 6.144723 6.773079 22 C 9.366715 7.554569 7.602910 7.343389 7.893075 23 C 9.358682 7.737767 7.631942 7.540931 7.945585 24 C 8.462792 6.892254 6.602318 6.601482 6.891067 25 C 7.479883 5.695703 5.348641 5.240241 5.578985 26 C 3.283367 2.515103 1.523318 2.534040 2.966440 27 C 3.706912 3.581813 2.533886 3.622679 3.647321 28 C 4.363976 4.722529 3.807440 4.766918 4.623458 29 C 4.665733 5.085479 4.352151 5.119150 5.041152 30 C 4.333131 4.399173 3.848784 4.413262 4.567178 31 C 3.645887 3.115263 2.561682 3.115507 3.551790 32 H 3.133969 4.462547 5.213702 6.640813 7.651517 33 H 1.080851 2.853836 3.583019 4.849126 5.869999 34 H 4.420727 2.667578 1.919065 2.461207 3.092677 35 H 4.877282 2.717177 2.167044 1.092790 2.149766 36 H 8.215414 5.810771 5.889083 4.950051 5.661162 37 H 8.730015 6.632864 6.832157 6.310164 7.045011 38 H 10.209935 8.416005 8.564344 8.272214 8.868361 39 H 8.704616 7.343334 6.941338 7.077834 7.236511 40 H 6.918536 5.205293 4.633786 4.621076 4.813729 41 H 4.010637 3.824832 2.728715 3.867484 3.823781 42 H 5.497917 6.133598 5.436177 6.169441 6.002376 43 H 4.980823 5.082611 4.698561 5.086757 5.270670 44 H 2.719611 1.090318 2.191956 2.807426 4.205045 45 H 3.300584 1.090400 2.176061 2.743680 4.196888 46 H 6.075143 4.243417 2.793950 2.171033 1.092649 47 H 6.814554 4.707107 3.511293 2.167735 1.092531 48 H 5.818243 4.219377 2.824060 2.173355 1.092859 16 17 18 19 20 16 C 0.000000 17 C 2.431714 0.000000 18 C 2.228533 1.370895 0.000000 19 C 7.733471 6.602370 5.692478 0.000000 20 C 3.596155 2.533386 1.468829 4.223716 0.000000 21 C 4.718881 3.023908 2.501025 3.714020 1.403457 22 C 5.975420 4.401155 3.771862 2.449938 2.423670 23 C 6.322229 5.199521 4.264841 1.427642 2.796074 24 C 5.545121 4.942087 3.763706 2.448989 2.425125 25 C 4.162625 3.762289 2.486682 3.713271 1.403126 26 C 3.865381 6.254759 5.755144 10.273580 6.758372 27 C 4.864488 7.227382 6.532283 10.478016 7.340574 28 C 6.118165 8.520519 7.883227 11.804627 8.716756 29 C 6.575140 8.995011 8.543557 12.871056 9.529624 30 C 5.876298 8.239360 7.970838 12.714575 9.095855 31 C 4.537888 6.881582 6.624899 11.485684 7.775868 32 H 6.815492 8.048762 7.167808 9.065125 7.289611 33 H 5.746673 7.686554 7.282119 11.376760 8.158833 34 H 2.395816 4.141479 3.129872 7.086906 3.751287 35 H 2.117716 4.261412 4.330122 9.794020 5.699863 36 H 3.490521 1.080873 2.216003 6.599612 2.939164 37 H 4.824572 2.737303 2.728943 4.579484 2.164467 38 H 6.860738 5.062468 4.644540 2.676745 3.406324 39 H 6.187493 5.880760 4.632810 2.675618 3.408274 40 H 3.789496 4.035897 2.690163 4.586755 2.154491 41 H 4.877565 7.112430 6.242248 9.699439 6.862019 42 H 7.638469 10.060519 9.617928 13.883170 10.596936 43 H 6.525854 8.810664 8.681944 13.619741 9.882578 44 H 3.411216 5.203535 5.067796 9.936757 6.191385 45 H 2.606376 4.010016 3.624499 8.194741 4.568185 46 H 2.767476 4.785818 4.189856 8.591625 5.094508 47 H 2.690501 4.469668 4.398498 9.456061 5.593896 48 H 3.436562 5.699205 5.404635 10.253803 6.533521 21 22 23 24 25 21 C 0.000000 22 C 1.384612 0.000000 23 C 2.409703 1.402967 0.000000 24 C 2.793660 2.431982 1.401878 0.000000 25 C 2.418034 2.791648 2.408385 1.385449 0.000000 26 C 8.036323 9.073903 9.017672 7.906016 6.698164 27 C 8.677450 9.579584 9.322026 8.096225 7.016405 28 C 10.058596 10.959347 10.674158 9.424199 8.370445 29 C 10.837736 11.838571 11.677832 10.480407 9.344408 30 C 10.339871 11.442338 11.445161 10.341873 9.114651 31 C 8.992457 10.120016 10.187116 9.138355 7.878226 32 H 8.083976 8.545540 8.269204 7.490614 6.969156 33 H 9.188708 10.158053 10.207745 9.295315 8.232153 34 H 5.078935 5.979133 5.832064 4.725531 3.528718 35 H 6.797645 8.067644 8.395817 7.544823 6.170980 36 H 2.927697 4.247603 5.268946 5.287126 4.290672 37 H 1.084703 2.131837 3.387774 3.878178 3.406535 38 H 2.145243 1.084510 2.162263 3.415001 3.876140 39 H 3.878411 3.415361 2.161404 1.084758 2.147243 40 H 3.400434 3.875772 3.391506 2.140534 1.084158 41 H 8.214611 9.001644 8.614094 7.337742 6.360054 42 H 11.912701 12.901733 12.710540 11.491564 10.378426 43 H 11.082400 12.237309 12.321477 11.262164 10.001705 44 H 7.161270 8.318111 8.621785 7.841959 6.606207 45 H 5.507374 6.603066 6.893641 6.175315 4.990519 46 H 6.448091 7.440542 7.324022 6.173878 4.940795 47 H 6.785358 7.947909 8.110042 7.154049 5.838925 48 H 7.835696 8.942675 8.946181 7.839859 6.555566 26 27 28 29 30 26 C 0.000000 27 C 1.395617 0.000000 28 C 2.408780 1.385757 0.000000 29 C 2.828904 2.430078 1.385714 0.000000 30 C 2.445280 2.786283 2.381019 1.390653 0.000000 31 C 1.396048 2.379875 2.722013 2.396027 1.385406 32 H 5.598346 5.568398 6.376456 7.143799 7.170209 33 H 3.139872 3.670005 4.076566 4.062962 3.582528 34 H 3.190198 3.609916 4.993746 5.874433 5.628175 35 H 2.779835 4.063221 5.023114 5.079802 4.120665 36 H 7.311310 8.305020 9.593573 10.039251 9.240369 37 H 8.347376 9.131027 10.501692 11.168825 10.546241 38 H 10.054475 10.605962 11.989133 12.840332 12.398435 39 H 8.122290 8.126409 9.396927 10.544000 10.548141 40 H 5.875184 6.076644 7.405895 8.426597 8.287956 41 H 2.148827 1.082917 2.146563 3.404648 3.869062 42 H 3.912998 3.407488 2.150038 1.084258 2.163133 43 H 3.412867 3.870081 3.378406 2.162882 1.084294 44 H 2.754166 4.003216 4.944334 5.005637 4.073397 45 H 3.459601 4.481316 5.707486 6.137845 5.439462 46 H 3.289015 3.623538 4.682974 5.369276 5.145872 47 H 3.977739 4.710167 5.604980 5.902056 5.331268 48 H 2.626758 3.180600 3.895396 4.167192 3.750118 31 32 33 34 35 31 C 0.000000 32 H 6.447703 0.000000 33 H 3.083192 4.165093 0.000000 34 H 4.426482 5.067467 4.991395 0.000000 35 H 2.844159 7.108284 4.740715 3.457092 0.000000 36 H 7.883933 8.866348 8.618592 5.184618 5.204062 37 H 9.173028 8.542551 9.371768 5.602857 6.809943 38 H 11.058739 9.308868 11.005017 6.999929 8.933413 39 H 9.424375 7.535666 9.563182 5.023129 8.083718 40 H 7.112775 6.586246 7.633230 2.759052 5.635401 41 H 3.369512 5.234977 4.242852 3.176287 4.543226 42 H 3.389477 7.919962 4.830628 6.929325 6.087100 43 H 2.136968 7.963396 4.084585 6.548855 4.590152 44 H 2.828232 5.157752 2.674957 3.641892 2.532073 45 H 4.113447 4.606111 3.784056 2.553491 3.008400 46 H 4.184156 7.460759 6.233127 2.696520 3.061029 47 H 4.361727 8.615586 6.782275 3.897374 2.501733 48 H 2.972292 7.871035 5.662331 3.771147 2.472074 36 37 38 39 40 36 H 0.000000 37 H 2.307536 0.000000 38 H 4.705042 2.453477 0.000000 39 H 6.300694 4.962914 4.312145 0.000000 40 H 4.764809 4.304324 4.960274 2.468685 0.000000 41 H 8.189502 8.778049 10.048960 7.267438 5.377207 42 H 11.101037 12.250821 13.909403 11.512253 9.439705 43 H 9.764116 11.207114 13.163446 11.519355 9.214902 44 H 6.098637 7.178751 9.127445 8.350509 6.158878 45 H 4.915546 5.611966 7.419816 6.739402 4.675743 46 H 5.794454 6.877428 8.462650 6.404842 4.068596 47 H 5.356536 6.961687 8.872183 7.577989 5.189823 48 H 6.693273 8.110087 9.928735 8.108734 5.723788 41 42 43 44 45 41 H 0.000000 42 H 4.290870 0.000000 43 H 4.952952 2.518922 0.000000 44 H 4.488773 6.005771 4.554181 0.000000 45 H 4.556264 7.196983 6.095434 1.769486 0.000000 46 H 3.490465 6.319270 5.973184 4.766767 4.448766 47 H 4.901941 6.811148 5.897271 4.883033 4.845342 48 H 3.578107 5.062598 4.432661 4.374236 4.737820 46 47 48 46 H 0.000000 47 H 1.774917 0.000000 48 H 1.776514 1.769874 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2282916 0.0720782 0.0654493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2462277567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.032707 -0.002455 -0.000510 Rot= 0.999999 -0.000200 -0.000495 0.000949 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2768 364. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1443 989. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75108916 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000536905 0.000991674 -0.000258380 2 9 -0.000876657 0.000613129 0.000639532 3 9 -0.001755529 0.000574159 0.000837842 4 8 -0.002846653 0.000493140 0.000474036 5 7 -0.000631108 -0.001781236 0.001478969 6 7 -0.000285633 -0.000919606 0.000416435 7 7 -0.001676301 -0.000546006 -0.000536107 8 7 -0.000548377 0.001029121 0.000652234 9 7 -0.000862222 0.000732007 -0.000844249 10 6 -0.001587131 0.000304992 -0.000940636 11 6 0.002592777 0.001961759 0.000338204 12 6 0.001838612 -0.000002517 -0.000410391 13 6 0.001066264 -0.000258355 0.000367674 14 6 0.000793023 -0.000002532 0.000321094 15 6 -0.000157343 -0.000351685 0.000298060 16 6 0.000654059 -0.000742773 -0.000693308 17 6 -0.000045415 -0.000265630 -0.000063709 18 6 0.000511249 -0.000025664 -0.000287806 19 6 0.001345033 -0.001290204 0.001486272 20 6 0.000501765 -0.000067347 0.000159996 21 6 0.000643664 -0.000387629 -0.000966245 22 6 0.000377931 0.000015084 -0.001247028 23 6 0.000087385 0.000150470 0.000037984 24 6 -0.001294083 0.000428591 0.000822419 25 6 -0.000792655 0.000213849 0.000248969 26 6 0.000084824 -0.000127387 -0.000830881 27 6 -0.000260953 0.000010895 0.000347612 28 6 0.001772832 -0.000434554 -0.001095056 29 6 0.000039370 -0.000112310 -0.000011876 30 6 0.000089679 -0.000121111 0.000230949 31 6 0.000879367 0.000069857 -0.000455695 32 1 -0.000220239 -0.000027341 -0.000149866 33 1 0.000193969 0.000021014 -0.000428046 34 1 0.001374430 -0.000530899 -0.000851637 35 1 -0.000257581 0.000420733 -0.000148867 36 1 0.000182533 -0.000090994 -0.000135310 37 1 -0.000183722 0.000252732 -0.000137249 38 1 0.000449878 -0.000185677 0.000083340 39 1 0.000063736 -0.000017251 0.000396762 40 1 -0.000324236 0.000333839 -0.000144985 41 1 -0.000034516 0.000239692 0.000224673 42 1 0.000215705 -0.000100571 0.000113944 43 1 -0.000166472 0.000015932 0.000138491 44 1 -0.000469173 0.000296216 -0.000640673 45 1 -0.000032082 -0.000397120 0.000849763 46 1 0.000156938 0.000217407 0.000016758 47 1 -0.000150891 -0.000389011 0.000068194 48 1 0.000080855 -0.000210881 0.000227794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846653 RMS 0.000731039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002778510 RMS 0.000530572 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= -5.25D-05 DEPred=-3.11D-04 R= 1.69D-01 Trust test= 1.69D-01 RLast= 2.63D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00242 0.00332 0.00460 0.00609 0.00812 Eigenvalues --- 0.01095 0.01177 0.01283 0.01493 0.01584 Eigenvalues --- 0.01703 0.01719 0.01764 0.01802 0.01866 Eigenvalues --- 0.02018 0.02080 0.02088 0.02141 0.02148 Eigenvalues --- 0.02181 0.02183 0.02186 0.02191 0.02213 Eigenvalues --- 0.02218 0.02221 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02354 0.02467 Eigenvalues --- 0.02480 0.02535 0.02562 0.04203 0.04506 Eigenvalues --- 0.04924 0.05375 0.05468 0.05563 0.05646 Eigenvalues --- 0.05903 0.06638 0.07280 0.09585 0.12593 Eigenvalues --- 0.15484 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16406 0.16469 Eigenvalues --- 0.17634 0.18757 0.20270 0.21905 0.22069 Eigenvalues --- 0.22296 0.22707 0.23226 0.23518 0.23697 Eigenvalues --- 0.23730 0.24313 0.24617 0.24934 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25160 Eigenvalues --- 0.26200 0.27371 0.28106 0.29170 0.29310 Eigenvalues --- 0.30514 0.31221 0.33509 0.34254 0.34433 Eigenvalues --- 0.34485 0.34564 0.34642 0.34689 0.35321 Eigenvalues --- 0.35412 0.35420 0.35454 0.35473 0.35503 Eigenvalues --- 0.35591 0.35700 0.35845 0.35872 0.35971 Eigenvalues --- 0.36299 0.39544 0.41168 0.41736 0.42472 Eigenvalues --- 0.42951 0.43064 0.44681 0.45513 0.46391 Eigenvalues --- 0.46745 0.46818 0.47005 0.47053 0.47658 Eigenvalues --- 0.47852 0.48140 0.48388 0.49430 0.52163 Eigenvalues --- 0.52292 0.53956 0.54445 0.56760 0.59708 Eigenvalues --- 0.63145 0.64105 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.39590569D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31295 0.23375 0.17267 0.28063 Iteration 1 RMS(Cart)= 0.06387492 RMS(Int)= 0.00034293 Iteration 2 RMS(Cart)= 0.00111311 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27698 0.00014 0.00396 0.00000 0.00396 3.28094 R2 3.23523 0.00049 0.00193 0.00000 0.00193 3.23716 R3 2.55321 0.00121 0.00314 0.00000 0.00314 2.55635 R4 2.54305 -0.00202 -0.00615 0.00000 -0.00615 2.53690 R5 2.65552 -0.00126 -0.00584 0.00000 -0.00584 2.64967 R6 1.85023 -0.00079 -0.00504 0.00000 -0.00504 1.84518 R7 2.54967 -0.00106 -0.00049 0.00000 -0.00049 2.54917 R8 2.53720 0.00156 0.00393 0.00000 0.00393 2.54113 R9 2.73611 -0.00190 -0.00601 0.00000 -0.00601 2.73010 R10 2.49614 -0.00010 -0.00048 0.00000 -0.00048 2.49566 R11 2.56562 -0.00037 -0.00057 0.00000 -0.00057 2.56505 R12 2.50214 -0.00278 -0.00499 0.00000 -0.00499 2.49715 R13 2.46640 -0.00076 -0.00235 0.00000 -0.00235 2.46406 R14 2.60468 -0.00086 -0.00106 0.00000 -0.00106 2.60362 R15 2.19795 -0.00140 -0.00106 0.00000 -0.00106 2.19689 R16 2.04506 -0.00027 -0.00050 0.00000 -0.00050 2.04457 R17 2.04251 0.00019 0.00049 0.00000 0.00049 2.04300 R18 2.93521 -0.00089 -0.00038 0.00000 -0.00038 2.93484 R19 2.06040 0.00070 0.00134 0.00000 0.00134 2.06174 R20 2.06056 0.00092 0.00136 0.00000 0.00136 2.06192 R21 2.95804 -0.00100 -0.00136 0.00000 -0.00136 2.95667 R22 2.87865 0.00004 0.00072 0.00000 0.00072 2.87938 R23 2.89680 0.00021 -0.00022 0.00000 -0.00022 2.89658 R24 2.84377 -0.00119 -0.00207 0.00000 -0.00207 2.84170 R25 2.06507 0.00048 0.00122 0.00000 0.00122 2.06629 R26 2.06481 0.00000 -0.00037 0.00000 -0.00037 2.06444 R27 2.06458 0.00034 0.00051 0.00000 0.00051 2.06509 R28 2.06520 -0.00028 -0.00001 0.00000 -0.00001 2.06519 R29 2.59062 0.00014 0.00010 0.00000 0.00010 2.59072 R30 2.04255 -0.00019 -0.00036 0.00000 -0.00036 2.04220 R31 2.77568 -0.00013 -0.00004 0.00000 -0.00004 2.77564 R32 2.69785 0.00095 0.00162 0.00000 0.00162 2.69947 R33 2.65215 -0.00105 -0.00164 0.00000 -0.00164 2.65050 R34 2.65152 -0.00141 -0.00179 0.00000 -0.00179 2.64973 R35 2.61654 0.00024 -0.00023 0.00000 -0.00023 2.61630 R36 2.04979 0.00019 0.00065 0.00000 0.00065 2.05044 R37 2.65122 -0.00106 -0.00119 0.00000 -0.00119 2.65003 R38 2.04943 0.00001 0.00028 0.00000 0.00028 2.04971 R39 2.64917 -0.00079 -0.00124 0.00000 -0.00125 2.64792 R40 2.61812 0.00038 -0.00006 0.00000 -0.00006 2.61806 R41 2.04989 -0.00009 0.00015 0.00000 0.00015 2.05004 R42 2.04876 0.00010 0.00013 0.00000 0.00013 2.04889 R43 2.63733 -0.00052 -0.00057 0.00000 -0.00057 2.63676 R44 2.63815 -0.00004 -0.00040 0.00000 -0.00040 2.63775 R45 2.61870 0.00007 0.00074 0.00000 0.00074 2.61944 R46 2.04642 -0.00006 -0.00009 0.00000 -0.00009 2.04633 R47 2.61862 -0.00020 0.00056 0.00000 0.00056 2.61918 R48 2.62795 0.00024 -0.00016 0.00000 -0.00016 2.62780 R49 2.04895 -0.00011 -0.00005 0.00000 -0.00005 2.04890 R50 2.61804 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0.00000 0.00223 2.09937 A56 2.09795 -0.00073 -0.00400 0.00000 -0.00400 2.09396 A57 2.09232 0.00037 0.00105 0.00000 0.00105 2.09336 A58 2.09230 0.00066 0.00258 0.00000 0.00258 2.09488 A59 2.09856 -0.00103 -0.00363 0.00000 -0.00363 2.09493 A60 2.08649 0.00073 0.00284 0.00000 0.00284 2.08934 A61 2.09782 -0.00076 -0.00384 0.00000 -0.00384 2.09398 A62 2.09886 0.00003 0.00100 0.00000 0.00100 2.09986 A63 2.10902 -0.00006 -0.00055 0.00000 -0.00055 2.10848 A64 2.08548 -0.00043 -0.00273 0.00000 -0.00273 2.08275 A65 2.08863 0.00050 0.00329 0.00000 0.00329 2.09192 A66 2.10157 -0.00030 -0.00091 0.00000 -0.00090 2.10067 A67 2.14012 -0.00006 -0.00011 0.00000 -0.00010 2.14002 A68 2.04147 0.00036 0.00095 0.00000 0.00095 2.04242 A69 2.09444 -0.00006 0.00043 0.00000 0.00043 2.09487 A70 2.08893 -0.00018 -0.00230 0.00000 -0.00230 2.08663 A71 2.09981 0.00024 0.00187 0.00000 0.00188 2.10168 A72 2.06780 0.00032 0.00254 0.00000 0.00254 2.07034 A73 2.07697 -0.00017 -0.00039 0.00000 -0.00039 2.07658 A74 2.13841 -0.00014 -0.00215 0.00000 -0.00215 2.13626 A75 2.06118 0.00009 0.00174 0.00000 0.00174 2.06292 A76 2.10379 -0.00029 -0.00363 0.00000 -0.00363 2.10016 A77 2.11822 0.00020 0.00188 0.00000 0.00188 2.12010 A78 2.08276 -0.00000 -0.00045 0.00000 -0.00045 2.08231 A79 2.11775 0.00021 0.00203 0.00000 0.00203 2.11977 A80 2.08267 -0.00021 -0.00157 0.00000 -0.00157 2.08110 A81 2.08154 0.00019 0.00109 0.00000 0.00109 2.08263 A82 2.05356 0.00005 -0.00058 0.00000 -0.00058 2.05298 A83 2.14809 -0.00024 -0.00051 0.00000 -0.00051 2.14758 A84 3.14124 0.00005 -0.00152 0.00000 -0.00152 3.13973 A85 3.14614 -0.00029 -0.00199 0.00000 -0.00199 3.14415 D1 0.00904 -0.00041 -0.00574 0.00000 -0.00574 0.00330 D2 3.10982 0.00004 0.00798 0.00000 0.00798 3.11781 D3 0.00131 0.00033 0.00345 0.00000 0.00345 0.00477 D4 -3.11770 0.00017 0.00486 0.00000 0.00485 -3.11285 D5 1.30306 -0.00020 -0.05197 0.00000 -0.05197 1.25110 D6 -0.80359 0.00085 -0.05183 0.00000 -0.05183 -0.85542 D7 -2.90247 -0.00009 -0.05152 0.00000 -0.05152 -2.95398 D8 0.00189 0.00006 0.00143 0.00000 0.00143 0.00332 D9 3.10607 0.00009 -0.00319 0.00000 -0.00320 3.10287 D10 -0.00366 -0.00001 -0.00110 0.00000 -0.00110 -0.00476 D11 -3.12530 -0.00020 -0.00805 0.00000 -0.00805 -3.13335 D12 -3.10389 -0.00003 0.00440 0.00000 0.00439 -3.09950 D13 0.05765 -0.00022 -0.00255 0.00000 -0.00255 0.05510 D14 -1.56116 -0.00005 -0.01744 0.00000 -0.01744 -1.57860 D15 2.57268 0.00010 -0.01563 0.00000 -0.01563 2.55705 D16 0.53539 -0.00007 -0.01857 0.00000 -0.01857 0.51682 D17 1.53496 -0.00001 -0.02335 0.00000 -0.02335 1.51161 D18 -0.61440 0.00014 -0.02154 0.00000 -0.02153 -0.63593 D19 -2.65168 -0.00003 -0.02447 0.00000 -0.02447 -2.67615 D20 0.00043 -0.00010 -0.00136 0.00000 -0.00136 -0.00093 D21 3.13257 0.00002 -0.00028 0.00000 -0.00028 3.13230 D22 -0.00253 0.00010 0.00073 0.00000 0.00073 -0.00180 D23 -3.13449 -0.00003 -0.00038 0.00000 -0.00038 -3.13486 D24 0.00361 -0.00005 0.00025 0.00000 0.00025 0.00385 D25 3.12433 0.00015 0.00751 0.00000 0.00751 3.13184 D26 -0.01680 0.00037 0.00635 0.00000 0.00635 -0.01045 D27 -3.11715 -0.00009 -0.00742 0.00000 -0.00741 -3.12456 D28 0.01806 -0.00011 -0.00364 0.00000 -0.00364 0.01442 D29 -3.13636 -0.00015 -0.00495 0.00000 -0.00495 -3.14132 D30 0.94320 -0.00005 -0.02290 0.00000 -0.02290 0.92030 D31 3.06280 -0.00052 -0.02572 0.00000 -0.02572 3.03707 D32 -1.10836 0.00011 -0.02364 0.00000 -0.02364 -1.13200 D33 3.07185 0.00006 -0.01926 0.00000 -0.01925 3.05259 D34 -1.09175 -0.00041 -0.02207 0.00000 -0.02207 -1.11382 D35 1.02029 0.00022 -0.01999 0.00000 -0.01999 1.00029 D36 -1.12311 -0.00002 -0.01941 0.00000 -0.01941 -1.14252 D37 0.99648 -0.00048 -0.02223 0.00000 -0.02223 0.97425 D38 3.10852 0.00014 -0.02015 0.00000 -0.02015 3.08836 D39 -1.10394 0.00084 0.04873 0.00000 0.04873 -1.05521 D40 1.03137 0.00084 0.04434 0.00000 0.04433 1.07570 D41 3.09545 0.00025 0.04356 0.00000 0.04356 3.13901 D42 3.06924 0.00072 0.04657 0.00000 0.04657 3.11581 D43 -1.07864 0.00072 0.04217 0.00000 0.04217 -1.03646 D44 0.98545 0.00013 0.04140 0.00000 0.04140 1.02685 D45 0.96339 0.00080 0.04645 0.00000 0.04645 1.00984 D46 3.09870 0.00081 0.04206 0.00000 0.04205 3.14075 D47 -1.12040 0.00022 0.04128 0.00000 0.04128 -1.07912 D48 -0.01451 -0.00012 -0.00650 0.00000 -0.00651 -0.02102 D49 3.13465 0.00012 -0.00056 0.00000 -0.00056 3.13409 D50 2.06335 0.00053 -0.00287 0.00000 -0.00287 2.06048 D51 -1.07068 0.00076 0.00307 0.00000 0.00308 -1.06760 D52 -2.11718 -0.00023 -0.00206 0.00000 -0.00206 -2.11924 D53 1.03198 0.00000 0.00388 0.00000 0.00388 1.03586 D54 1.02125 -0.00059 -0.01226 0.00000 -0.01226 1.00899 D55 3.11592 -0.00064 -0.01124 0.00000 -0.01124 3.10468 D56 -1.08083 -0.00042 -0.00739 0.00000 -0.00739 -1.08822 D57 -1.12668 0.00023 -0.00446 0.00000 -0.00447 -1.13114 D58 0.96799 0.00019 -0.00344 0.00000 -0.00344 0.96454 D59 3.05442 0.00040 0.00041 0.00000 0.00041 3.05483 D60 3.09615 0.00005 -0.00824 0.00000 -0.00824 3.08791 D61 -1.09237 0.00000 -0.00722 0.00000 -0.00722 -1.09959 D62 0.99406 0.00022 -0.00337 0.00000 -0.00336 0.99070 D63 2.38732 -0.00039 -0.00893 0.00000 -0.00893 2.37839 D64 -0.79924 0.00012 0.00614 0.00000 0.00614 -0.79309 D65 -1.74057 -0.00005 -0.01471 0.00000 -0.01471 -1.75528 D66 1.35606 0.00046 0.00036 0.00000 0.00036 1.35642 D67 0.32613 0.00014 -0.00894 0.00000 -0.00894 0.31719 D68 -2.86042 0.00066 0.00613 0.00000 0.00613 -2.85430 D69 -0.01094 -0.00020 -0.00072 0.00000 -0.00072 -0.01166 D70 -3.13871 -0.00015 0.00070 0.00000 0.00071 -3.13801 D71 3.10567 -0.00002 -0.00218 0.00000 -0.00218 3.10349 D72 -0.02210 0.00003 -0.00076 0.00000 -0.00076 -0.02285 D73 2.86490 0.00008 -0.00073 0.00000 -0.00073 2.86417 D74 -0.27663 0.00007 -0.00217 0.00000 -0.00217 -0.27880 D75 -0.29123 0.00003 -0.00222 0.00000 -0.00222 -0.29344 D76 2.85043 0.00002 -0.00366 0.00000 -0.00366 2.84677 D77 3.13283 -0.00003 -0.00329 0.00000 -0.00328 3.12955 D78 -0.02485 -0.00008 -0.00577 0.00000 -0.00577 -0.03062 D79 -0.00882 -0.00002 -0.00186 0.00000 -0.00186 -0.01068 D80 3.11668 -0.00007 -0.00434 0.00000 -0.00434 3.11234 D81 -3.13610 0.00004 0.00331 0.00000 0.00331 -3.13279 D82 -0.00518 0.00009 0.00505 0.00000 0.00505 -0.00013 D83 0.00555 0.00002 0.00191 0.00000 0.00191 0.00746 D84 3.13648 0.00008 0.00364 0.00000 0.00365 3.14012 D85 0.00656 -0.00001 0.00003 0.00000 0.00003 0.00659 D86 3.13924 -0.00002 -0.00052 0.00000 -0.00052 3.13872 D87 -3.11917 0.00004 0.00251 0.00000 0.00251 -3.11666 D88 0.01351 0.00003 0.00196 0.00000 0.00196 0.01547 D89 3.13702 0.00003 0.00212 0.00000 0.00212 3.13913 D90 -0.00096 0.00004 0.00180 0.00000 0.00180 0.00083 D91 0.00434 0.00004 0.00263 0.00000 0.00263 0.00697 D92 -3.13364 0.00004 0.00231 0.00000 0.00231 -3.13133 D93 -3.14023 -0.00003 -0.00207 0.00000 -0.00207 3.14088 D94 0.00640 -0.00006 -0.00312 0.00000 -0.00312 0.00328 D95 -0.00225 -0.00003 -0.00175 0.00000 -0.00175 -0.00400 D96 -3.13880 -0.00006 -0.00281 0.00000 -0.00281 3.14158 D97 -0.00010 0.00000 -0.00011 0.00000 -0.00012 -0.00021 D98 -3.13100 -0.00005 -0.00183 0.00000 -0.00183 -3.13283 D99 3.13645 0.00003 0.00093 0.00000 0.00093 3.13738 D100 0.00554 -0.00002 -0.00078 0.00000 -0.00078 0.00476 D101 -3.12923 0.00006 0.00271 0.00000 0.00272 -3.12651 D102 0.01670 0.00000 -0.00232 0.00000 -0.00232 0.01437 D103 0.00522 -0.00017 -0.00291 0.00000 -0.00291 0.00231 D104 -3.13205 -0.00022 -0.00794 0.00000 -0.00795 -3.13999 D105 -0.00996 0.00006 -0.00323 0.00000 -0.00322 -0.01318 D106 3.12956 -0.00006 -0.00359 0.00000 -0.00358 3.12597 D107 3.13895 0.00029 0.00255 0.00000 0.00254 3.14150 D108 -0.00472 0.00017 0.00219 0.00000 0.00218 -0.00253 D109 3.13851 0.00007 0.00180 0.00000 0.00180 3.14032 D110 -0.00258 0.00005 0.00188 0.00000 0.00188 -0.00070 D111 -0.00744 0.00012 0.00688 0.00000 0.00687 -0.00056 D112 3.13466 0.00011 0.00695 0.00000 0.00695 -3.14158 D113 3.14117 0.00005 0.00017 0.00000 0.00017 3.14133 D114 0.00187 -0.00005 -0.00138 0.00000 -0.00138 0.00049 D115 -0.00093 0.00007 0.00010 0.00000 0.00009 -0.00084 D116 -3.14023 -0.00003 -0.00145 0.00000 -0.00145 3.14150 D117 0.00155 -0.00007 -0.00088 0.00000 -0.00088 0.00067 D118 -3.13900 -0.00010 -0.00066 0.00000 -0.00066 -3.13966 D119 3.14083 0.00002 0.00068 0.00000 0.00067 3.14150 D120 0.00028 -0.00001 0.00090 0.00000 0.00090 0.00118 D121 3.14089 -0.00017 -0.00064 0.00000 -0.00064 3.14025 D122 0.00134 -0.00005 -0.00029 0.00000 -0.00029 0.00105 D123 -0.00173 -0.00014 -0.00086 0.00000 -0.00086 -0.00258 D124 -3.14127 -0.00002 -0.00051 0.00000 -0.00051 3.14141 Item Value Threshold Converged? Maximum Force 0.002779 0.000002 NO RMS Force 0.000531 0.000001 NO Maximum Displacement 0.271427 0.000006 NO RMS Displacement 0.064088 0.000004 NO Predicted change in Energy=-2.158214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969521 7.946211 6.682498 2 9 0 -2.012209 10.799663 2.803163 3 9 0 2.379079 9.395175 -0.043517 4 8 0 1.080943 8.424147 4.466283 5 7 0 1.120376 11.193917 5.092949 6 7 0 2.119191 10.922491 5.958053 7 7 0 2.725394 12.581326 4.548623 8 7 0 -0.486067 7.380595 6.491359 9 7 0 3.763387 4.237301 11.989987 10 6 0 3.055805 11.778637 5.592154 11 6 0 1.499779 12.179769 4.260847 12 6 0 -0.106342 10.431182 5.116813 13 6 0 -0.055887 9.193409 4.180153 14 6 0 -1.353074 8.340922 4.376510 15 6 0 -1.368961 7.123417 3.445428 16 6 0 -1.472904 7.885223 5.804543 17 6 0 -2.189081 7.254048 8.041287 18 6 0 -0.865642 7.024309 7.766998 19 6 0 2.980362 4.713715 11.274861 20 6 0 0.122597 6.438144 8.681980 21 6 0 -0.117846 6.367573 10.062001 22 6 0 0.813226 5.800523 10.915445 23 6 0 2.015340 5.296974 10.397849 24 6 0 2.271418 5.369443 9.022136 25 6 0 1.330531 5.935692 8.177464 26 6 0 0.063088 9.652479 2.732133 27 6 0 1.181156 9.306775 1.972318 28 6 0 1.290732 9.743131 0.661215 29 6 0 0.319425 10.524054 0.054797 30 6 0 -0.801275 10.874673 0.799634 31 6 0 -0.908786 10.437414 2.109483 32 1 0 4.008481 11.829477 6.102461 33 1 0 0.858068 12.572247 3.484336 34 1 0 0.912099 7.996136 5.327510 35 1 0 -2.213177 8.975807 4.146857 36 1 0 -2.741245 7.036774 8.944496 37 1 0 -1.033332 6.774314 10.478866 38 1 0 0.620065 5.752592 11.981688 39 1 0 3.201664 4.979637 8.622687 40 1 0 1.522667 5.985623 7.111567 41 1 0 1.959732 8.697598 2.414279 42 1 0 0.439562 10.846917 -0.973249 43 1 0 -1.594012 11.482201 0.377290 44 1 0 -0.936516 11.084528 4.844252 45 1 0 -0.245953 10.104267 6.148405 46 1 0 -0.487372 6.502554 3.620893 47 1 0 -2.263048 6.520667 3.622946 48 1 0 -1.371279 7.439338 2.399237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909977 0.000000 3 F 8.714717 5.418448 0.000000 4 O 4.641798 4.239886 4.792322 0.000000 5 N 5.459076 3.900211 5.585973 2.840051 0.000000 6 N 5.939533 5.199700 6.198312 3.089508 1.348965 7 N 7.646553 5.354049 5.599933 4.471369 2.190269 8 N 2.554212 5.255657 7.414324 2.765042 4.367795 9 N 9.341172 12.681476 13.165303 9.018387 10.146385 10 C 7.223634 5.866994 6.156268 4.052193 2.082543 11 C 6.615289 4.045194 5.201411 3.784485 1.344710 12 C 4.101736 3.020113 5.820622 2.420955 1.444705 13 C 4.038130 2.881553 4.879463 1.402147 2.493756 14 C 2.843638 2.992539 5.880226 2.437093 3.843283 15 C 3.703702 3.786959 5.601913 2.955685 5.047781 16 C 1.736199 4.218186 7.163626 2.933175 4.263675 17 C 1.713033 6.327765 9.529772 4.984259 5.930241 18 C 2.540148 6.340945 8.783699 4.079640 5.336706 19 C 8.181683 11.564350 12.263086 7.983222 9.147054 20 C 3.979119 7.625007 9.485254 4.757598 6.041033 21 C 4.695230 8.713367 10.840779 6.081007 7.036921 22 C 6.068855 9.938995 11.639256 6.967552 7.942575 23 C 6.758042 10.206860 11.222730 6.770213 7.982283 24 C 6.291350 9.301203 9.919887 5.612864 7.119543 25 C 4.976702 7.982183 8.980646 4.475217 6.099780 26 C 5.264357 2.372327 3.624121 2.356290 3.011203 27 C 6.423788 3.621685 2.346577 2.647439 3.647374 28 C 7.591741 4.075981 1.342468 4.032651 4.666269 29 C 7.835104 3.614691 2.350789 4.944767 5.145213 30 C 6.919918 2.342246 3.607557 4.795011 4.714575 31 C 5.600463 1.352760 4.065922 3.683310 3.686579 32 H 8.006791 6.942232 6.808364 4.779522 3.124772 33 H 6.802858 3.441589 4.985280 4.268563 2.134534 34 H 4.111624 4.773224 5.740842 0.976429 3.213129 35 H 2.839296 2.274281 6.230884 3.355233 4.114326 36 H 2.448636 7.239254 10.609625 6.048828 6.857723 37 H 4.419795 8.722274 11.368114 6.583560 7.292424 38 H 6.765982 10.800330 12.687321 7.989427 8.792784 39 H 7.116771 9.742897 9.760979 5.799811 7.443660 40 H 4.920138 7.364283 7.972058 3.624782 5.600265 41 H 6.563521 4.510679 2.589059 2.248947 3.756514 42 H 8.868281 4.502744 2.594934 5.989131 6.114138 43 H 7.358729 2.554527 4.507572 5.764282 5.448712 44 H 4.166688 2.324717 6.143075 3.360153 2.074758 45 H 3.515719 3.846282 6.762655 2.722681 2.041612 46 H 4.197456 4.632381 5.478293 2.620460 5.173073 47 H 3.448498 4.364032 6.576860 3.939128 5.953800 48 H 4.599741 3.444667 4.884417 3.354984 5.249885 6 7 8 9 10 6 N 0.000000 7 N 2.259582 0.000000 8 N 4.429087 6.413682 0.000000 9 N 9.153107 11.228271 7.627127 0.000000 10 C 1.320649 1.357364 5.718059 9.914872 0.000000 11 C 2.201120 1.321437 5.652508 11.311336 2.086744 12 C 2.429417 3.600652 3.367439 10.028932 3.469980 13 C 3.298729 4.398781 2.968674 10.007166 4.284831 14 C 4.606778 5.885963 2.479217 10.049025 5.721354 15 C 5.737025 6.911553 3.181720 10.376904 6.771858 16 C 4.706560 6.423117 1.303923 8.887396 5.976034 17 C 6.029804 8.045536 2.306197 7.754023 7.347039 18 C 5.232335 7.357576 1.377778 6.857766 6.535390 19 C 8.219426 10.354062 6.481533 1.162542 9.067082 20 C 5.613870 7.848432 2.461200 5.389060 6.831661 21 C 6.526408 8.780209 3.729783 4.828991 7.702675 22 C 7.246781 9.495899 4.874149 3.507385 8.312908 23 C 7.167218 9.369066 5.085192 2.591038 8.135676 24 C 6.344140 8.498804 4.248916 3.509396 7.311484 25 C 5.515064 7.699259 2.868924 4.831009 6.618187 26 C 4.030763 4.354958 4.426603 11.345670 4.653668 27 C 4.401878 4.443502 5.187633 11.520467 4.767350 28 C 5.489419 5.022505 6.536756 12.836248 5.618979 29 C 6.184362 5.496866 7.208293 13.922388 6.302704 30 C 5.927958 5.422636 6.686080 13.788214 6.217914 31 C 4.920918 4.873708 5.359447 12.565626 5.444801 32 H 2.100689 2.150814 6.335989 9.610628 1.081938 33 H 3.229768 2.149348 6.148344 12.257989 3.146865 34 H 3.227725 4.991861 1.920496 8.163779 4.355781 35 H 5.083249 6.127860 3.320286 10.940176 6.140595 36 H 6.902280 8.941471 3.349913 7.708586 8.205440 37 H 6.898081 9.111377 4.070293 5.632799 8.102113 38 H 8.078330 10.310891 5.832464 3.489506 9.114395 39 H 6.602237 8.637738 4.889430 3.493609 7.445254 40 H 5.104811 7.177641 2.523017 5.645923 6.182082 41 H 4.187351 4.497223 4.933459 10.716418 4.559942 42 H 7.132308 6.222884 8.282063 14.925828 7.128629 43 H 6.726520 6.104537 7.445305 14.698470 6.993102 44 H 3.256402 3.967037 4.078601 10.956055 4.120651 45 H 2.509906 4.186171 2.755660 9.198922 3.743599 46 H 5.638468 6.937868 3.001755 9.656192 6.654098 47 H 6.635721 7.903988 3.482087 10.561205 7.733965 48 H 6.081192 6.916837 4.187184 11.340208 6.973041 11 12 13 14 15 11 C 0.000000 12 C 2.523858 0.000000 13 C 3.368227 1.553048 0.000000 14 C 4.784234 2.543930 1.564604 0.000000 15 C 5.870373 3.915232 2.559073 1.532802 0.000000 16 C 5.446372 2.970247 2.521494 1.503761 2.481245 17 C 7.222336 4.794218 4.818713 3.912901 4.670287 18 C 6.668364 4.382556 4.269211 3.669669 4.351910 19 C 10.350386 8.952023 8.923080 8.917541 9.274874 20 C 7.376266 5.357908 5.281079 4.933076 5.487789 21 C 8.369690 6.400619 6.525743 6.143671 6.776107 22 C 9.243907 7.477483 7.591522 7.341945 7.893868 23 C 9.235879 7.664918 7.624430 7.541111 7.945158 24 C 8.345408 6.821033 6.594230 6.599126 6.886832 25 C 7.372722 5.625088 5.339792 5.237759 5.575851 26 C 3.284546 2.514316 1.523700 2.535680 2.992609 27 C 3.686866 3.579077 2.533310 3.624270 3.666088 28 C 4.351811 4.719914 3.807690 4.770673 4.657114 29 C 4.671775 5.080739 4.350866 5.122550 5.090320 30 C 4.356388 4.395185 3.848397 4.417965 4.625410 31 C 3.669517 3.112554 2.561769 3.119629 3.602650 32 H 3.131746 4.456288 5.211833 6.625345 7.623891 33 H 1.081111 2.859935 3.568756 4.856875 5.886504 34 H 4.357284 2.647841 1.920127 2.480783 3.083359 35 H 4.905549 2.738190 2.168492 1.093433 2.153149 36 H 8.146978 5.754639 5.878876 4.949173 5.668370 37 H 8.619707 6.556188 6.817713 6.308348 7.050090 38 H 10.084339 8.339268 8.553367 8.272332 8.871478 39 H 8.588595 7.276909 6.935678 7.076291 7.231211 40 H 6.818693 5.137675 4.623301 4.614959 4.805898 41 H 3.968235 3.818071 2.725226 3.866814 3.823808 42 H 5.504209 6.128598 5.434806 6.173611 6.054743 43 H 5.013997 5.077488 4.697464 5.091114 5.335084 44 H 2.734126 1.091027 2.189261 2.814193 4.223046 45 H 3.304265 1.091122 2.177109 2.733993 4.177643 46 H 6.048890 4.221027 2.782023 2.167946 1.092455 47 H 6.825776 4.709049 3.510782 2.170078 1.092800 48 H 5.846388 4.235140 2.824656 2.173198 1.092852 16 17 18 19 20 16 C 0.000000 17 C 2.431937 0.000000 18 C 2.227369 1.370950 0.000000 19 C 7.733979 6.605485 5.695234 0.000000 20 C 3.594344 2.533780 1.468808 4.226524 0.000000 21 C 4.718622 3.026407 2.501507 3.715531 1.402587 22 C 5.974420 4.403109 3.772131 2.450879 2.423200 23 C 6.321815 5.201988 4.266746 1.428499 2.798026 24 C 5.540939 4.940633 3.762326 2.450990 2.423894 25 C 4.158206 3.760888 2.485306 3.716051 1.402177 26 C 3.862922 6.245947 5.754971 10.289804 6.762852 27 C 4.873478 7.239100 6.555711 10.529513 7.373544 28 C 6.127261 8.530539 7.907851 11.865890 8.753294 29 C 6.575366 8.987188 8.551646 12.912415 9.547863 30 C 5.868305 8.214405 7.960754 12.727472 9.092178 31 C 4.526077 6.852684 6.607468 11.484353 7.762450 32 H 6.759547 7.943763 7.043962 8.856908 7.128848 33 H 5.725817 7.637680 7.217478 11.267339 8.073638 34 H 2.434769 4.187194 3.171106 7.100915 3.781947 35 H 2.117852 4.258124 4.327773 9.795239 5.697624 36 H 3.491111 1.080685 2.214620 6.600303 2.937493 37 H 4.824588 2.740017 2.728524 4.581420 2.162864 38 H 6.861907 5.066797 4.646310 2.673925 3.406689 39 H 6.183523 5.879720 4.632048 2.674643 3.407553 40 H 3.780243 4.031172 2.685605 4.590822 2.152015 41 H 4.892528 7.138606 6.279669 9.768466 6.911170 42 H 7.639870 10.053871 9.628490 13.931548 10.618908 43 H 6.512141 8.773154 8.660896 13.619631 9.866972 44 H 3.383108 5.144174 5.003284 9.863160 6.118722 45 H 2.558868 3.934780 3.534119 8.108496 4.471609 46 H 2.766111 4.795877 4.195891 8.591178 5.098119 47 H 2.691784 4.479403 4.402223 9.450408 5.593919 48 H 3.435876 5.704021 5.407474 10.253901 6.535053 21 22 23 24 25 21 C 0.000000 22 C 1.384489 0.000000 23 C 2.410282 1.402336 0.000000 24 C 2.790370 2.428328 1.401219 0.000000 25 C 2.415739 2.789698 2.409778 1.385415 0.000000 26 C 8.034320 9.075620 9.030222 7.923714 6.713609 27 C 8.704555 9.612944 9.368241 8.148078 7.063310 28 C 10.087282 10.996427 10.728253 9.486616 8.425686 29 C 10.844891 11.853660 11.712267 10.525847 9.383663 30 C 10.323393 11.431677 11.452937 10.361396 9.130745 31 C 8.968374 10.100053 10.181927 9.142363 7.880383 32 H 7.908029 8.350015 8.068244 7.298899 6.798070 33 H 9.094837 10.053837 10.102749 9.194844 8.142023 34 H 5.111595 6.004625 5.849013 4.732602 3.541576 35 H 6.795750 8.065689 8.395777 7.542267 6.168141 36 H 2.928971 4.248203 5.269179 5.283258 4.287200 37 H 1.085048 2.132756 3.388731 3.875190 3.404054 38 H 2.146605 1.084658 2.159382 3.410678 3.874327 39 H 3.875195 3.411046 2.158534 1.084835 2.147884 40 H 3.397385 3.873895 3.393614 2.142564 1.084227 41 H 8.260326 9.054134 8.677829 7.405237 6.421707 42 H 11.922750 12.920789 12.750953 11.544095 10.423508 43 H 11.051340 12.211838 12.316495 11.271234 10.007969 44 H 7.081298 8.236607 8.547027 7.772242 6.539137 45 H 5.412534 6.509128 6.803035 6.083916 4.896876 46 H 6.453110 7.442775 7.324214 6.169950 4.938466 47 H 6.788722 7.947491 8.105636 7.144084 5.830921 48 H 7.838221 8.943354 8.946323 7.836867 6.553521 26 27 28 29 30 26 C 0.000000 27 C 1.395316 0.000000 28 C 2.409155 1.386148 0.000000 29 C 2.827274 2.429246 1.386009 0.000000 30 C 2.444470 2.786310 2.382444 1.390570 0.000000 31 C 1.395835 2.380129 2.723488 2.395358 1.385084 32 H 5.627127 5.604987 6.430098 7.203298 7.222560 33 H 3.118149 3.613018 4.020088 4.030753 3.583685 34 H 3.193786 3.612129 4.996965 5.877340 5.632342 35 H 2.764184 4.044707 5.001586 5.055303 4.099153 36 H 7.300661 8.315611 9.601768 10.027740 9.210413 37 H 8.336537 9.147605 10.516721 11.160274 10.514481 38 H 10.053538 10.636472 12.021951 12.849435 12.381206 39 H 8.147683 8.187428 9.472464 10.604556 10.581830 40 H 5.895391 6.128503 7.468581 8.476033 8.315287 41 H 2.147111 1.082869 2.148007 3.404953 3.869094 42 H 3.911301 3.405638 2.148094 1.084229 2.164154 43 H 3.411620 3.870162 3.380344 2.164091 1.084388 44 H 2.740624 3.986596 4.925218 4.983011 4.052315 45 H 3.459846 4.484678 5.709735 6.134161 5.432426 46 H 3.318874 3.655877 4.735260 5.435110 5.212817 47 H 4.001587 4.727527 5.637861 5.952139 5.391219 48 H 2.658236 3.191317 3.926129 4.227334 3.832122 31 32 33 34 35 31 C 0.000000 32 H 6.485463 0.000000 33 H 3.093462 4.163098 0.000000 34 H 4.430706 4.988250 4.933660 0.000000 35 H 2.826415 7.118767 4.775548 3.481529 0.000000 36 H 7.851093 8.752483 8.567955 5.229712 5.201542 37 H 9.136760 8.374214 9.279917 5.640392 6.806831 38 H 11.033829 9.109073 10.898134 7.028291 8.933138 39 H 9.439542 7.343215 9.462707 5.019918 8.082260 40 H 7.123991 6.430256 7.548649 2.756413 5.629141 41 H 3.368717 5.254401 4.167925 3.174350 4.526852 42 H 3.389538 7.985505 4.798123 6.931797 6.062472 43 H 2.135792 8.017863 4.105440 6.552703 4.568918 44 H 2.810425 5.156649 2.698742 3.631677 2.561821 45 H 4.106486 4.591151 3.795662 2.541489 3.024829 46 H 4.236162 7.399120 6.218523 2.664928 3.061375 47 H 4.411973 8.582746 6.810448 3.894111 2.510913 48 H 3.047346 7.869498 5.700367 3.754812 2.474612 36 37 38 39 40 36 H 0.000000 37 H 2.310876 0.000000 38 H 4.708722 2.456850 0.000000 39 H 6.297106 4.959986 4.306391 0.000000 40 H 4.758728 4.300450 4.958536 2.472757 0.000000 41 H 8.215914 8.814478 10.099658 7.342340 5.441539 42 H 11.090374 12.243629 13.921751 11.581717 9.495764 43 H 9.719824 11.158871 13.129837 11.544194 9.234530 44 H 6.037662 7.094801 9.044086 8.286785 6.098125 45 H 4.842945 5.519189 7.329001 6.653568 4.584639 46 H 5.805694 6.885036 8.467098 6.398922 4.061068 47 H 5.367860 6.969948 8.875294 7.565399 5.175749 48 H 6.699199 8.113992 9.931462 8.105138 5.717889 41 42 43 44 45 41 H 0.000000 42 H 4.290202 0.000000 43 H 4.953023 2.522492 0.000000 44 H 4.471069 5.982756 4.532571 0.000000 45 H 4.559327 7.193012 6.084549 1.771611 0.000000 46 H 3.501778 6.390527 6.045039 4.763698 4.406692 47 H 4.902221 6.866262 5.966466 4.907148 4.825847 48 H 3.560769 5.124881 4.525773 4.410728 4.735447 46 47 48 46 H 0.000000 47 H 1.775770 0.000000 48 H 1.775190 1.771065 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308574 0.0725006 0.0654853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7135343635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000474 0.004313 -0.003225 Rot= 1.000000 -0.000028 -0.000059 -0.000220 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3004 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3106 1480. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75129391 A.U. after 10 cycles NFock= 10 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 0.000278380 0.000201201 -0.000064343 2 9 0.000187523 0.000180674 0.000009633 3 9 0.000279163 -0.000098545 -0.000162491 4 8 0.000292493 0.000437923 0.000249640 5 7 0.000850880 0.000035547 0.000344118 6 7 -0.000075124 -0.000476521 0.000208468 7 7 0.000222414 0.000249488 -0.000166513 8 7 0.000379051 0.000236393 -0.000050378 9 7 -0.000014820 0.000111264 -0.000126117 10 6 -0.000753332 0.000150916 -0.000422595 11 6 -0.000258667 -0.000070981 0.000291759 12 6 0.000062081 -0.000301854 -0.000327577 13 6 -0.000609510 0.000110139 -0.000136661 14 6 0.000415058 0.000158909 0.000157776 15 6 0.000035550 -0.000040182 0.000081652 16 6 -0.000804009 -0.000050098 -0.000065630 17 6 0.000000946 -0.000110783 -0.000162131 18 6 0.000236573 -0.000007217 -0.000014014 19 6 0.000063255 -0.000225497 0.000280450 20 6 0.000162119 -0.000047013 -0.000040123 21 6 0.000026774 -0.000005834 -0.000263119 22 6 0.000265731 -0.000101751 -0.000086995 23 6 -0.000099614 0.000115862 -0.000061565 24 6 -0.000027753 -0.000017785 0.000213653 25 6 -0.000345139 0.000157223 0.000053156 26 6 -0.000082697 -0.000299023 -0.000143013 27 6 0.000076586 0.000050014 0.000103006 28 6 -0.000549044 0.000243577 0.000321639 29 6 0.000307589 -0.000140455 -0.000188334 30 6 -0.000031619 -0.000051627 0.000136595 31 6 -0.000186918 0.000185338 0.000046067 32 1 -0.000060156 -0.000025589 -0.000028109 33 1 0.000090058 0.000049102 -0.000086458 34 1 -0.000142236 -0.000633547 0.000169220 35 1 0.000049451 0.000040603 0.000002280 36 1 -0.000040113 0.000023956 -0.000066031 37 1 -0.000017719 0.000002891 -0.000026836 38 1 0.000048084 -0.000017360 -0.000023206 39 1 -0.000039006 0.000015365 0.000055706 40 1 -0.000017267 0.000026238 -0.000025981 41 1 0.000006091 -0.000009114 -0.000030866 42 1 -0.000046563 0.000014169 0.000042556 43 1 0.000000146 0.000003355 -0.000014625 44 1 -0.000022942 0.000173390 -0.000207683 45 1 -0.000067901 -0.000067285 0.000145883 46 1 0.000003382 -0.000048172 -0.000013541 47 1 -0.000041102 -0.000078666 0.000023303 48 1 -0.000006127 -0.000048640 0.000068373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850880 RMS 0.000214938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868048 RMS 0.000175200 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.05D-04 DEPred=-2.16D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 4.2426D-01 5.6120D-01 Trust test= 9.49D-01 RLast= 1.87D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00497 0.00705 0.00840 Eigenvalues --- 0.01106 0.01177 0.01301 0.01487 0.01639 Eigenvalues --- 0.01705 0.01721 0.01755 0.01802 0.01953 Eigenvalues --- 0.02014 0.02080 0.02088 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 0.02354 0.02478 Eigenvalues --- 0.02499 0.02532 0.02562 0.04210 0.04507 Eigenvalues --- 0.04931 0.05387 0.05464 0.05593 0.05631 Eigenvalues --- 0.05902 0.06746 0.07277 0.09571 0.12681 Eigenvalues --- 0.15649 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.16422 0.16572 Eigenvalues --- 0.17504 0.18729 0.20157 0.21900 0.22034 Eigenvalues --- 0.22335 0.22799 0.23167 0.23509 0.23706 Eigenvalues --- 0.23757 0.24243 0.24621 0.24870 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25121 Eigenvalues --- 0.26020 0.26308 0.27438 0.29175 0.29610 Eigenvalues --- 0.30685 0.30914 0.33457 0.34266 0.34434 Eigenvalues --- 0.34491 0.34563 0.34616 0.34656 0.35335 Eigenvalues --- 0.35412 0.35419 0.35454 0.35478 0.35501 Eigenvalues --- 0.35629 0.35746 0.35835 0.35852 0.35956 Eigenvalues --- 0.37075 0.39343 0.41084 0.41732 0.42456 Eigenvalues --- 0.42965 0.43078 0.44962 0.45513 0.45930 Eigenvalues --- 0.46743 0.46779 0.47005 0.47082 0.47638 Eigenvalues --- 0.47820 0.48133 0.48219 0.49338 0.52223 Eigenvalues --- 0.52367 0.53967 0.54430 0.56925 0.59351 Eigenvalues --- 0.62612 0.63818 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.54246256D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.61894 -0.45494 -0.20294 -0.72318 Iteration 1 RMS(Cart)= 0.02582047 RMS(Int)= 0.00013497 Iteration 2 RMS(Cart)= 0.00021980 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28094 -0.00042 -0.00036 -0.00284 -0.00320 3.27774 R2 3.23716 0.00004 -0.00047 0.00033 -0.00015 3.23702 R3 2.55635 -0.00010 -0.00060 -0.00051 -0.00111 2.55524 R4 2.53690 0.00034 0.00109 0.00124 0.00233 2.53922 R5 2.64967 0.00031 0.00100 0.00108 0.00208 2.65175 R6 1.84518 0.00045 0.00056 0.00272 0.00327 1.84846 R7 2.54917 -0.00039 0.00047 -0.00170 -0.00123 2.54794 R8 2.54113 -0.00004 -0.00095 0.00003 -0.00092 2.54022 R9 2.73010 -0.00004 0.00110 0.00036 0.00146 2.73156 R10 2.49566 0.00004 0.00011 0.00004 0.00014 2.49581 R11 2.56505 -0.00008 0.00014 -0.00011 0.00003 2.56508 R12 2.49715 -0.00025 0.00133 -0.00107 0.00026 2.49741 R13 2.46406 0.00010 0.00028 0.00089 0.00117 2.46523 R14 2.60362 -0.00022 0.00019 -0.00025 -0.00006 2.60356 R15 2.19689 -0.00013 0.00023 -0.00008 0.00015 2.19703 R16 2.04457 -0.00007 0.00022 -0.00050 -0.00027 2.04430 R17 2.04300 0.00003 -0.00007 -0.00004 -0.00011 2.04289 R18 2.93484 -0.00038 -0.00004 -0.00129 -0.00133 2.93350 R19 2.06174 0.00017 -0.00034 0.00047 0.00013 2.06187 R20 2.06192 0.00017 -0.00019 0.00020 0.00001 2.06193 R21 2.95667 -0.00061 -0.00049 -0.00126 -0.00175 2.95492 R22 2.87938 -0.00009 0.00034 -0.00203 -0.00169 2.87768 R23 2.89658 0.00008 0.00000 0.00022 0.00023 2.89680 R24 2.84170 -0.00054 -0.00002 -0.00048 -0.00050 2.84119 R25 2.06629 -0.00002 -0.00028 0.00010 -0.00018 2.06611 R26 2.06444 0.00003 0.00011 0.00001 0.00012 2.06456 R27 2.06509 0.00008 -0.00018 0.00038 0.00021 2.06530 R28 2.06519 -0.00008 0.00002 -0.00022 -0.00020 2.06499 R29 2.59072 0.00013 0.00008 -0.00007 0.00000 2.59072 R30 2.04220 -0.00004 0.00013 -0.00024 -0.00011 2.04209 R31 2.77564 -0.00003 -0.00009 0.00014 0.00005 2.77570 R32 2.69947 0.00017 -0.00043 0.00054 0.00011 2.69958 R33 2.65050 -0.00020 0.00044 -0.00061 -0.00017 2.65033 R34 2.64973 -0.00033 0.00052 -0.00098 -0.00046 2.64927 R35 2.61630 0.00015 -0.00005 0.00054 0.00049 2.61680 R36 2.05044 0.00001 -0.00013 -0.00002 -0.00015 2.05029 R37 2.65003 -0.00029 0.00043 -0.00104 -0.00061 2.64943 R38 2.04971 -0.00003 -0.00002 -0.00019 -0.00021 2.04949 R39 2.64792 -0.00015 0.00036 -0.00051 -0.00015 2.64777 R40 2.61806 0.00018 -0.00010 0.00068 0.00057 2.61863 R41 2.05004 -0.00006 0.00002 -0.00031 -0.00029 2.04975 R42 2.04889 0.00002 -0.00001 0.00003 0.00002 2.04892 R43 2.63676 -0.00012 0.00025 -0.00063 -0.00037 2.63639 R44 2.63775 0.00011 0.00004 0.00030 0.00035 2.63809 R45 2.61944 -0.00011 -0.00006 -0.00054 -0.00060 2.61884 R46 2.04633 -0.00000 -0.00002 0.00015 0.00013 2.04646 R47 2.61918 -0.00018 -0.00005 -0.00051 -0.00056 2.61861 R48 2.62780 0.00012 -0.00005 0.00048 0.00043 2.62823 R49 2.04890 -0.00004 0.00004 -0.00018 -0.00014 2.04876 R50 2.61743 -0.00003 0.00012 0.00004 0.00016 2.61759 R51 2.04920 0.00001 -0.00004 0.00002 -0.00002 2.04917 A1 1.56499 -0.00019 0.00016 -0.00028 -0.00012 1.56487 A2 1.85488 0.00027 -0.00169 -0.00115 -0.00283 1.85205 A3 1.91287 0.00037 -0.00045 0.00333 0.00288 1.91575 A4 2.10818 0.00017 0.00130 0.00014 0.00143 2.10961 A5 2.26121 -0.00053 -0.00083 -0.00329 -0.00413 2.25707 A6 1.78953 -0.00058 0.00141 -0.00600 -0.00458 1.78495 A7 1.78594 -0.00042 0.00089 -0.00463 -0.00375 1.78220 A8 1.95979 -0.00010 -0.00059 0.00092 0.00033 1.96012 A9 2.00836 0.00057 -0.00161 0.00654 0.00493 2.01329 A10 2.12264 -0.00030 0.00078 -0.00355 -0.00278 2.11987 A11 2.15215 -0.00027 0.00083 -0.00298 -0.00215 2.15000 A12 1.92806 0.00006 -0.00023 0.00076 0.00052 1.92858 A13 2.14496 0.00009 -0.00026 0.00129 0.00102 2.14598 A14 2.21008 -0.00015 0.00052 -0.00207 -0.00157 2.20852 A15 1.96408 0.00030 -0.00060 0.00279 0.00219 1.96627 A16 1.90267 -0.00020 -0.00073 -0.00240 -0.00312 1.89955 A17 1.85714 -0.00001 0.00118 -0.00088 0.00030 1.85743 A18 1.92978 -0.00004 0.00055 0.00089 0.00143 1.93121 A19 1.91301 -0.00014 0.00015 -0.00160 -0.00145 1.91156 A20 1.89468 0.00009 -0.00055 0.00111 0.00057 1.89525 A21 1.91827 0.00012 -0.00057 -0.00141 -0.00199 1.91628 A22 1.92588 -0.00023 -0.00110 0.00152 0.00041 1.92628 A23 1.87121 0.00003 0.00120 -0.00095 0.00026 1.87147 A24 1.90882 -0.00019 -0.00071 -0.00022 -0.00093 1.90789 A25 1.91301 -0.00010 0.00020 0.00129 0.00150 1.91450 A26 1.92641 0.00038 0.00103 -0.00024 0.00078 1.92719 A27 1.94458 0.00042 0.00026 0.00116 0.00140 1.94599 A28 1.92875 -0.00067 -0.00160 -0.00128 -0.00289 1.92587 A29 1.88540 0.00009 0.00078 -0.00002 0.00077 1.88617 A30 1.91274 0.00005 0.00021 -0.00128 -0.00109 1.91165 A31 1.90230 -0.00011 -0.00002 0.00050 0.00048 1.90278 A32 1.88886 0.00022 0.00044 0.00096 0.00140 1.89026 A33 1.92355 0.00004 0.00068 0.00042 0.00109 1.92464 A34 1.92614 0.00001 -0.00072 0.00031 -0.00041 1.92573 A35 1.93040 0.00003 0.00018 -0.00025 -0.00008 1.93032 A36 1.89725 -0.00005 -0.00023 -0.00042 -0.00064 1.89661 A37 1.89627 -0.00003 0.00042 -0.00002 0.00039 1.89666 A38 1.88938 -0.00002 -0.00031 -0.00005 -0.00037 1.88901 A39 1.98190 0.00029 0.00028 0.00016 0.00041 1.98231 A40 2.13916 0.00058 0.00078 0.00298 0.00373 2.14289 A41 2.16178 -0.00087 -0.00093 -0.00313 -0.00409 2.15768 A42 1.92710 0.00015 -0.00017 0.00114 0.00096 1.92806 A43 2.10761 -0.00015 -0.00033 -0.00115 -0.00149 2.10612 A44 2.24818 -0.00000 0.00052 0.00012 0.00064 2.24881 A45 1.99090 -0.00015 0.00036 -0.00197 -0.00162 1.98928 A46 2.08817 0.00001 -0.00012 0.00122 0.00110 2.08927 A47 2.20401 0.00013 -0.00023 0.00076 0.00053 2.20454 A48 2.11491 0.00004 -0.00032 -0.00026 -0.00058 2.11433 A49 2.09264 0.00004 -0.00006 0.00093 0.00087 2.09351 A50 2.07564 -0.00008 0.00038 -0.00067 -0.00029 2.07535 A51 2.10812 0.00007 -0.00022 0.00049 0.00027 2.10839 A52 2.09877 -0.00006 0.00047 -0.00051 -0.00005 2.09873 A53 2.07615 -0.00000 -0.00023 0.00001 -0.00022 2.07593 A54 2.08982 0.00005 -0.00042 0.00025 -0.00017 2.08965 A55 2.09937 0.00002 -0.00050 0.00020 -0.00031 2.09906 A56 2.09396 -0.00007 0.00093 -0.00045 0.00048 2.09443 A57 2.09336 0.00005 -0.00031 0.00036 0.00005 2.09341 A58 2.09488 0.00009 -0.00059 0.00036 -0.00023 2.09466 A59 2.09493 -0.00014 0.00089 -0.00072 0.00018 2.09511 A60 2.08934 0.00009 -0.00068 0.00048 -0.00020 2.08914 A61 2.09398 -0.00008 0.00090 -0.00050 0.00039 2.09437 A62 2.09986 -0.00001 -0.00022 0.00003 -0.00019 2.09967 A63 2.10848 0.00001 0.00005 0.00017 0.00022 2.10870 A64 2.08275 -0.00004 0.00053 0.00010 0.00063 2.08338 A65 2.09192 0.00003 -0.00059 -0.00027 -0.00085 2.09106 A66 2.10067 -0.00018 0.00057 -0.00145 -0.00090 2.09977 A67 2.14002 0.00013 -0.00016 0.00064 0.00046 2.14049 A68 2.04242 0.00005 -0.00036 0.00076 0.00039 2.04281 A69 2.09487 -0.00003 0.00002 -0.00059 -0.00058 2.09430 A70 2.08663 0.00005 0.00043 0.00051 0.00093 2.08756 A71 2.10168 -0.00001 -0.00043 0.00009 -0.00035 2.10133 A72 2.07034 -0.00009 -0.00042 -0.00069 -0.00112 2.06923 A73 2.07658 -0.00004 0.00010 -0.00015 -0.00005 2.07653 A74 2.13626 0.00013 0.00033 0.00084 0.00117 2.13743 A75 2.06292 -0.00008 -0.00029 -0.00052 -0.00082 2.06210 A76 2.10016 0.00009 0.00063 0.00093 0.00156 2.10172 A77 2.12010 -0.00001 -0.00033 -0.00041 -0.00074 2.11936 A78 2.08231 0.00004 0.00006 0.00026 0.00032 2.08263 A79 2.11977 -0.00003 -0.00037 -0.00040 -0.00077 2.11900 A80 2.08110 -0.00000 0.00031 0.00014 0.00046 2.08156 A81 2.08263 0.00007 -0.00032 0.00018 -0.00015 2.08248 A82 2.05298 0.00003 0.00007 0.00055 0.00062 2.05359 A83 2.14758 -0.00010 0.00026 -0.00074 -0.00048 2.14710 A84 3.13973 0.00015 0.00087 0.00444 0.00531 3.14503 A85 3.14415 -0.00014 -0.00110 -0.00201 -0.00312 3.14103 D1 0.00330 -0.00014 -0.00027 -0.00408 -0.00435 -0.00105 D2 3.11781 -0.00004 0.00125 -0.00389 -0.00265 3.11516 D3 0.00477 0.00013 0.00018 0.00485 0.00503 0.00980 D4 -3.11285 0.00003 -0.00054 0.00057 0.00004 -3.11281 D5 1.25110 0.00019 0.00955 0.02029 0.02984 1.28094 D6 -0.85542 0.00050 0.01152 0.02050 0.03202 -0.82340 D7 -2.95398 0.00015 0.01019 0.02050 0.03068 -2.92330 D8 0.00332 0.00003 -0.00019 0.00081 0.00060 0.00393 D9 3.10287 0.00005 -0.00003 0.00475 0.00476 3.10763 D10 -0.00476 -0.00001 0.00050 -0.00119 -0.00069 -0.00545 D11 -3.13335 -0.00003 0.00129 0.00029 0.00158 -3.13177 D12 -3.09950 -0.00006 0.00020 -0.00572 -0.00551 -3.10501 D13 0.05510 -0.00007 0.00099 -0.00424 -0.00324 0.05186 D14 -1.57860 0.00006 0.00206 0.00892 0.01098 -1.56763 D15 2.55705 0.00005 0.00229 0.00761 0.00990 2.56695 D16 0.51682 0.00005 0.00266 0.00799 0.01065 0.52748 D17 1.51161 0.00011 0.00232 0.01395 0.01627 1.52787 D18 -0.63593 0.00010 0.00256 0.01264 0.01519 -0.62074 D19 -2.67615 0.00010 0.00292 0.01302 0.01594 -2.66021 D20 -0.00093 -0.00004 -0.00016 -0.00020 -0.00035 -0.00128 D21 3.13230 0.00001 -0.00003 0.00046 0.00043 3.13273 D22 -0.00180 0.00004 0.00045 -0.00047 -0.00003 -0.00183 D23 -3.13486 -0.00002 0.00031 -0.00114 -0.00083 -3.13569 D24 0.00385 -0.00002 -0.00054 0.00096 0.00042 0.00427 D25 3.13184 0.00000 -0.00137 -0.00056 -0.00193 3.12991 D26 -0.01045 0.00012 0.00029 0.00209 0.00238 -0.00807 D27 -3.12456 -0.00001 -0.00124 0.00178 0.00053 -3.12404 D28 0.01442 -0.00002 -0.00016 0.00177 0.00161 0.01603 D29 -3.14132 -0.00002 0.00031 0.00199 0.00231 -3.13901 D30 0.92030 0.00017 0.01018 -0.01498 -0.00481 0.91550 D31 3.03707 -0.00015 0.00798 -0.01413 -0.00615 3.03093 D32 -1.13200 0.00013 0.00893 -0.01376 -0.00483 -1.13683 D33 3.05259 0.00010 0.00922 -0.01547 -0.00626 3.04634 D34 -1.11382 -0.00023 0.00702 -0.01462 -0.00760 -1.12142 D35 1.00029 0.00005 0.00797 -0.01425 -0.00628 0.99401 D36 -1.14252 0.00009 0.00898 -0.01456 -0.00558 -1.14810 D37 0.97425 -0.00023 0.00678 -0.01371 -0.00692 0.96733 D38 3.08836 0.00005 0.00773 -0.01334 -0.00561 3.08275 D39 -1.05521 0.00005 -0.00340 0.00450 0.00110 -1.05411 D40 1.07570 -0.00007 -0.00412 0.00278 -0.00134 1.07436 D41 3.13901 -0.00013 -0.00402 0.00321 -0.00082 3.13819 D42 3.11581 0.00017 -0.00152 0.00543 0.00391 3.11972 D43 -1.03646 0.00004 -0.00224 0.00371 0.00147 -1.03499 D44 1.02685 -0.00001 -0.00215 0.00414 0.00199 1.02884 D45 1.00984 0.00018 -0.00196 0.00413 0.00216 1.01200 D46 3.14075 0.00006 -0.00269 0.00240 -0.00028 3.14048 D47 -1.07912 -0.00000 -0.00259 0.00283 0.00024 -1.07888 D48 -0.02102 0.00005 0.00351 0.01354 0.01705 -0.00397 D49 3.13409 0.00016 0.00279 0.01806 0.02085 -3.12825 D50 2.06048 0.00015 0.00363 0.01201 0.01565 2.07613 D51 -1.06760 0.00026 0.00291 0.01654 0.01945 -1.04816 D52 -2.11924 0.00009 0.00354 0.01241 0.01595 -2.10330 D53 1.03586 0.00020 0.00282 0.01693 0.01975 1.05561 D54 1.00899 -0.00028 0.00046 -0.00163 -0.00116 1.00783 D55 3.10468 -0.00030 0.00017 -0.00168 -0.00152 3.10316 D56 -1.08822 -0.00029 -0.00058 -0.00171 -0.00230 -1.09052 D57 -1.13114 0.00026 0.00220 0.00010 0.00231 -1.12884 D58 0.96454 0.00024 0.00191 0.00005 0.00195 0.96649 D59 3.05483 0.00025 0.00115 0.00002 0.00117 3.05600 D60 3.08791 0.00003 0.00158 -0.00062 0.00096 3.08887 D61 -1.09959 0.00001 0.00128 -0.00067 0.00060 -1.09898 D62 0.99070 0.00002 0.00053 -0.00070 -0.00017 0.99052 D63 2.37839 -0.00009 0.00422 0.00611 0.01033 2.38872 D64 -0.79309 0.00005 0.00591 0.00639 0.01229 -0.78081 D65 -1.75528 0.00003 0.00359 0.00584 0.00943 -1.74585 D66 1.35642 0.00016 0.00527 0.00612 0.01139 1.36781 D67 0.31719 0.00005 0.00393 0.00628 0.01021 0.32740 D68 -2.85430 0.00018 0.00561 0.00656 0.01217 -2.84213 D69 -0.01166 -0.00009 -0.00005 -0.00479 -0.00484 -0.01650 D70 -3.13801 -0.00009 -0.00056 -0.00504 -0.00559 3.13958 D71 3.10349 0.00001 0.00071 -0.00009 0.00063 3.10412 D72 -0.02285 0.00001 0.00020 -0.00033 -0.00012 -0.02298 D73 2.86417 0.00003 0.00018 0.00091 0.00109 2.86526 D74 -0.27880 0.00004 0.00055 0.00199 0.00254 -0.27626 D75 -0.29344 0.00002 0.00072 0.00114 0.00187 -0.29158 D76 2.84677 0.00003 0.00109 0.00222 0.00331 2.85008 D77 3.12955 0.00001 0.00054 0.00192 0.00245 3.13201 D78 -0.03062 0.00001 0.00115 0.00130 0.00245 -0.02817 D79 -0.01068 0.00001 0.00018 0.00085 0.00103 -0.00965 D80 3.11234 0.00000 0.00079 0.00023 0.00102 3.11336 D81 -3.13279 -0.00001 -0.00058 -0.00172 -0.00230 -3.13509 D82 -0.00013 -0.00000 -0.00084 -0.00141 -0.00226 -0.00239 D83 0.00746 -0.00000 -0.00023 -0.00066 -0.00089 0.00657 D84 3.14012 0.00001 -0.00049 -0.00036 -0.00085 3.13927 D85 0.00659 -0.00000 0.00008 -0.00036 -0.00028 0.00630 D86 3.13872 -0.00001 0.00025 -0.00074 -0.00049 3.13823 D87 -3.11666 -0.00000 -0.00054 0.00026 -0.00028 -3.11695 D88 0.01547 -0.00000 -0.00037 -0.00012 -0.00049 0.01498 D89 3.13913 -0.00000 -0.00027 -0.00105 -0.00131 3.13782 D90 0.00083 0.00000 -0.00028 -0.00033 -0.00061 0.00023 D91 0.00697 -0.00000 -0.00043 -0.00067 -0.00110 0.00587 D92 -3.13133 0.00000 -0.00044 0.00005 -0.00039 -3.13172 D93 3.14088 0.00001 0.00021 0.00124 0.00145 -3.14085 D94 0.00328 -0.00000 0.00050 0.00066 0.00116 0.00444 D95 -0.00400 -0.00000 0.00022 0.00052 0.00074 -0.00326 D96 3.14158 -0.00001 0.00051 -0.00006 0.00046 -3.14115 D97 -0.00021 0.00000 0.00003 -0.00002 0.00001 -0.00020 D98 -3.13283 -0.00001 0.00030 -0.00032 -0.00003 -3.13286 D99 3.13738 0.00001 -0.00026 0.00056 0.00030 3.13768 D100 0.00476 -0.00000 0.00000 0.00025 0.00025 0.00502 D101 -3.12651 0.00002 -0.00050 0.00175 0.00123 -3.12528 D102 0.01437 0.00005 0.00073 0.00269 0.00342 0.01779 D103 0.00231 -0.00008 0.00018 -0.00253 -0.00236 -0.00005 D104 -3.13999 -0.00005 0.00141 -0.00160 -0.00017 -3.14017 D105 -0.01318 0.00009 0.00073 0.00109 0.00181 -0.01137 D106 3.12597 -0.00002 0.00054 -0.00110 -0.00057 3.12540 D107 3.14150 0.00020 0.00000 0.00549 0.00550 -3.13619 D108 -0.00253 0.00008 -0.00018 0.00330 0.00312 0.00059 D109 3.14032 0.00003 -0.00023 0.00074 0.00051 3.14083 D110 -0.00070 0.00002 -0.00007 0.00008 0.00001 -0.00070 D111 -0.00056 -0.00001 -0.00149 -0.00020 -0.00169 -0.00225 D112 -3.14158 -0.00001 -0.00134 -0.00087 -0.00220 3.13941 D113 3.14133 0.00003 0.00011 0.00111 0.00122 -3.14063 D114 0.00049 -0.00001 0.00032 -0.00036 -0.00004 0.00045 D115 -0.00084 0.00004 -0.00004 0.00177 0.00173 0.00089 D116 3.14150 -0.00001 0.00016 0.00031 0.00047 -3.14121 D117 0.00067 -0.00004 0.00004 -0.00106 -0.00102 -0.00035 D118 -3.13966 -0.00007 -0.00003 -0.00216 -0.00218 3.14134 D119 3.14150 0.00001 -0.00017 0.00042 0.00026 -3.14143 D120 0.00118 -0.00002 -0.00024 -0.00067 -0.00091 0.00027 D121 3.14025 -0.00014 -0.00011 -0.00367 -0.00379 3.13646 D122 0.00105 -0.00002 0.00007 -0.00151 -0.00144 -0.00039 D123 -0.00258 -0.00011 -0.00005 -0.00260 -0.00265 -0.00523 D124 3.14141 0.00001 0.00014 -0.00044 -0.00030 3.14110 Item Value Threshold Converged? Maximum Force 0.000868 0.000002 NO RMS Force 0.000175 0.000001 NO Maximum Displacement 0.109983 0.000006 NO RMS Displacement 0.025844 0.000004 NO Predicted change in Energy=-3.992006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980752 7.931603 6.675076 2 9 0 -1.985070 10.845585 2.815156 3 9 0 2.366906 9.354018 -0.047848 4 8 0 1.069184 8.409572 4.464992 5 7 0 1.121946 11.173286 5.108721 6 7 0 2.118000 10.883884 5.970156 7 7 0 2.728204 12.568078 4.586971 8 7 0 -0.494019 7.384443 6.481946 9 7 0 3.795113 4.295502 11.981186 10 6 0 3.054003 11.746087 5.616860 11 6 0 1.502212 12.171747 4.292993 12 6 0 -0.110564 10.418156 5.119248 13 6 0 -0.064453 9.185002 4.177454 14 6 0 -1.365438 8.338955 4.369090 15 6 0 -1.386199 7.121681 3.437606 16 6 0 -1.486163 7.881813 5.796305 17 6 0 -2.195185 7.238568 8.030362 18 6 0 -0.869245 7.022307 7.757190 19 6 0 3.001394 4.759164 11.269347 20 6 0 0.124588 6.445824 8.672310 21 6 0 -0.117345 6.370388 10.051718 22 6 0 0.819854 5.815208 10.906683 23 6 0 2.029347 5.328617 10.390927 24 6 0 2.286773 5.405024 9.015758 25 6 0 1.339628 5.959473 8.169755 26 6 0 0.060358 9.647622 2.732000 27 6 0 1.169710 9.282057 1.969076 28 6 0 1.286144 9.722728 0.660343 29 6 0 0.331521 10.526911 0.058530 30 6 0 -0.779571 10.899206 0.807657 31 6 0 -0.894411 10.458564 2.115836 32 1 0 4.006493 11.786405 6.128149 33 1 0 0.861083 12.579303 3.523884 34 1 0 0.881478 7.957974 5.312119 35 1 0 -2.222397 8.977953 4.139552 36 1 0 -2.746515 7.015531 8.932607 37 1 0 -1.039046 6.763995 10.467283 38 1 0 0.625099 5.764104 11.972374 39 1 0 3.222564 5.027983 8.617427 40 1 0 1.533547 6.012097 7.104297 41 1 0 1.935296 8.652633 2.405493 42 1 0 0.456051 10.852348 -0.968104 43 1 0 -1.558425 11.527254 0.389548 44 1 0 -0.932378 11.081357 4.844880 45 1 0 -0.260120 10.086080 6.147798 46 1 0 -0.508256 6.495597 3.613212 47 1 0 -2.283545 6.523383 3.614413 48 1 0 -1.386761 7.437942 2.391628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937778 0.000000 3 F 8.707377 5.418604 0.000000 4 O 4.638416 4.240824 4.789758 0.000000 5 N 5.458397 3.875742 5.608018 2.838184 0.000000 6 N 5.933814 5.175971 6.214404 3.080220 1.348313 7 N 7.645211 5.321772 5.651749 4.478884 2.190373 8 N 2.553532 5.258145 7.396103 2.750018 4.341937 9 N 9.342825 12.662157 13.127301 8.991632 10.083676 10 C 7.217227 5.835470 6.187327 4.049523 2.078257 11 C 6.614386 4.012960 5.246922 3.790918 1.344225 12 C 4.103843 3.000884 5.828304 2.419559 1.445479 13 C 4.039049 2.881347 4.877833 1.403247 2.495611 14 C 2.844775 3.013610 5.871124 2.437533 3.842859 15 C 3.698619 3.822768 5.587264 2.956871 5.049645 16 C 1.734506 4.233214 7.153157 2.929287 4.255443 17 C 1.712955 6.344533 9.515529 4.973854 5.917884 18 C 2.540915 6.347142 8.765168 4.064552 5.311295 19 C 8.182772 11.549143 12.230870 7.959785 9.089918 20 C 3.979901 7.623306 9.461857 4.738153 6.003564 21 C 4.694487 8.711120 10.820110 6.064457 7.002634 22 C 6.068791 9.932024 11.615434 6.948977 7.900419 23 C 6.759007 10.195331 11.193115 6.747659 7.930021 24 C 6.293585 9.289554 9.886857 5.587424 7.063611 25 C 4.978859 7.974926 8.950265 4.449876 6.049889 26 C 5.266964 2.371878 3.624076 2.356641 3.017187 27 C 6.418450 3.621203 2.346580 2.645928 3.665569 28 C 7.588909 4.074907 1.343700 4.030732 4.681789 29 C 7.841266 3.614850 2.351550 4.944106 5.152379 30 C 6.933864 2.342255 3.608298 4.795026 4.710630 31 C 5.614714 1.352173 4.066663 3.684102 3.678842 32 H 7.998763 6.910854 6.837229 4.774608 3.120219 33 H 6.803736 3.407149 5.042543 4.279679 2.134629 34 H 4.095750 4.773910 5.734517 0.978161 3.230701 35 H 2.845845 2.301824 6.223941 3.356110 4.116236 36 H 2.447550 7.257570 10.595479 6.038418 6.846460 37 H 4.417506 8.724069 11.352388 6.571153 7.268144 38 H 6.764730 10.793010 12.665193 7.972233 8.753047 39 H 7.119330 9.727810 9.722845 5.771906 7.381623 40 H 4.924188 7.357990 7.938269 3.595755 5.548839 41 H 6.551087 4.510669 2.587877 2.247391 3.784531 42 H 8.874715 4.502464 2.596773 5.988457 6.121619 43 H 7.379673 2.555440 4.508048 5.764851 5.438775 44 H 4.179282 2.298593 6.148802 3.359911 2.073236 45 H 3.510218 3.828681 6.769284 2.722051 2.042499 46 H 4.189314 4.662646 5.462645 2.622431 5.174444 47 H 3.440471 4.405602 6.561353 3.939795 5.954151 48 H 4.597003 3.485597 4.869539 3.357762 5.256329 6 7 8 9 10 6 N 0.000000 7 N 2.263197 0.000000 8 N 4.396664 6.390909 0.000000 9 N 9.074799 11.146669 7.627572 0.000000 10 C 1.320725 1.357382 5.688653 9.826755 0.000000 11 C 2.202422 1.321573 5.629808 11.242818 2.083715 12 C 2.430523 3.600567 3.347746 9.991367 3.467780 13 C 3.295919 4.405887 2.955879 9.985074 4.284369 14 C 4.601567 5.889894 2.476818 10.046134 5.718123 15 C 5.731264 6.921892 3.183243 10.383932 6.771238 16 C 4.693895 6.417512 1.304543 8.888547 5.964723 17 C 6.011351 8.031213 2.304959 7.755921 7.327803 18 C 5.198933 7.331269 1.377746 6.858123 6.502844 19 C 8.147024 10.281436 6.482994 1.162621 8.987239 20 C 5.565222 7.807100 2.461985 5.389370 6.783069 21 C 6.482867 8.739106 3.730075 4.830665 7.656602 22 C 7.193466 9.443612 4.875147 3.509449 8.255239 23 C 7.100146 9.305058 5.086642 2.591174 8.063843 24 C 6.270732 8.433170 4.251012 3.507120 7.235345 25 C 5.449213 7.644485 2.870801 4.829618 6.552958 26 C 4.030867 4.368910 4.414908 11.319939 4.657025 27 C 4.412907 4.481095 5.170583 11.489162 4.788354 28 C 5.498580 5.059047 6.521320 12.802781 5.637940 29 C 6.185973 5.515182 7.198396 13.891605 6.308196 30 C 5.920097 5.419671 6.680768 13.761701 6.208215 31 C 4.910326 4.866199 5.354759 12.541934 5.431837 32 H 2.099026 2.149481 6.305319 9.508751 1.081795 33 H 3.230872 2.148585 6.129682 12.196551 3.143835 34 H 3.243909 5.018894 1.894578 8.147357 4.377503 35 H 5.081607 6.131690 3.318641 10.937413 6.138843 36 H 6.885040 8.926807 3.348966 7.712670 8.186474 37 H 6.867647 9.080618 4.070002 5.635109 8.068512 38 H 8.029167 10.259693 5.832900 3.493689 9.059594 39 H 6.520711 8.563994 4.891438 3.489874 7.359669 40 H 5.036087 7.123555 2.526198 5.643175 6.115791 41 H 4.209357 4.551731 4.911960 10.683512 4.597156 42 H 7.134600 6.242216 8.272379 14.893814 7.135115 43 H 6.713659 6.089077 7.444002 14.673946 6.974752 44 H 3.257307 3.959383 4.066856 10.923546 4.114493 45 H 2.514657 4.186475 2.732253 9.165377 3.744453 46 H 5.631116 6.949669 3.003312 9.663457 6.653716 47 H 6.628506 7.912132 3.488062 10.579056 7.731484 48 H 6.079780 6.933308 4.186950 11.344001 6.977293 11 12 13 14 15 11 C 0.000000 12 C 2.521671 0.000000 13 C 3.374676 1.552344 0.000000 14 C 4.787432 2.541756 1.563676 0.000000 15 C 5.880287 3.914321 2.559625 1.532922 0.000000 16 C 5.440025 2.963734 2.517983 1.503494 2.480172 17 C 7.209364 4.788529 4.813889 3.912064 4.664925 18 C 6.643885 4.366478 4.259043 3.668649 4.351542 19 C 10.288997 8.918083 8.904067 8.916147 9.282706 20 C 7.339105 5.334695 5.267120 4.931716 5.490116 21 C 8.333166 6.380732 6.513972 6.142089 6.776497 22 C 9.198484 7.453000 7.577601 7.340635 7.896876 23 C 9.181019 7.633690 7.606770 7.539842 7.951710 24 C 8.289065 6.786863 6.574624 6.598342 6.895898 25 C 7.324484 5.593613 5.321085 5.236828 5.583377 26 C 3.299522 2.514336 1.522804 2.534870 2.995127 27 C 3.723098 3.585165 2.531702 3.616143 3.654652 28 C 4.386402 4.724007 3.805697 4.764506 4.649737 29 C 4.691128 5.081155 4.350064 5.123256 5.095519 30 C 4.355854 4.389624 3.847782 4.425148 4.642664 31 C 3.663170 3.104276 2.561456 3.129179 3.622667 32 H 3.128532 4.454228 5.210097 6.620940 7.621010 33 H 1.081053 2.856543 3.578415 4.863365 5.902827 34 H 4.379476 2.659670 1.920377 2.466391 3.058683 35 H 4.908826 2.737486 2.168185 1.093337 2.153532 36 H 8.134142 5.750462 5.874652 4.948183 5.661869 37 H 8.592068 6.543428 6.809776 6.306741 7.047326 38 H 10.039926 8.316654 8.540421 8.270551 8.873026 39 H 8.526060 7.238851 6.913656 7.075356 7.242569 40 H 6.770946 5.104594 4.602971 4.615165 4.816712 41 H 4.016763 3.829762 2.724382 3.853434 3.800184 42 H 5.523985 6.129064 5.433943 6.174189 6.059872 43 H 5.001975 5.069168 4.697481 5.102867 5.359981 44 H 2.724107 1.091096 2.189729 2.816857 4.226749 45 H 3.300928 1.091126 2.175427 2.727265 4.171433 46 H 6.059931 4.220518 2.783563 2.168889 1.092521 47 H 6.833480 4.706977 3.510783 2.169968 1.092909 48 H 5.862616 4.236775 2.826639 2.173163 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430532 0.000000 18 C 2.228095 1.370951 0.000000 19 C 7.735845 6.606277 5.695517 0.000000 20 C 3.595551 2.534144 1.468837 4.226753 0.000000 21 C 4.718751 3.026059 2.501042 3.715534 1.402494 22 C 5.975327 4.403366 3.772195 2.450688 2.423530 23 C 6.323620 5.202580 4.266965 1.428557 2.798196 24 C 5.543862 4.941744 3.762984 2.450813 2.424101 25 C 4.160980 3.761704 2.485748 3.716138 1.401934 26 C 3.860023 6.242087 5.745343 10.268058 6.748549 27 C 4.864363 7.227555 6.539577 10.502699 7.353220 28 C 6.119866 8.521026 7.893238 11.837653 8.733780 29 C 6.574389 8.985965 8.543621 12.887109 9.533903 30 C 5.872865 8.220201 7.958291 12.706014 9.083109 31 C 4.531629 6.858717 6.605555 11.465043 7.754210 32 H 6.747239 7.922250 7.008796 8.764945 7.075574 33 H 5.721877 7.627095 7.196883 11.212837 8.041659 34 H 2.417843 4.168003 3.149425 7.086254 3.761697 35 H 2.118583 4.261996 4.329304 9.793884 5.697886 36 H 3.489315 1.080628 2.214903 6.602272 2.938631 37 H 4.823636 2.738696 2.727666 4.581246 2.162685 38 H 6.861920 5.066310 4.645849 2.674122 3.406711 39 H 6.186694 5.880760 4.632520 2.674671 3.407454 40 H 3.784882 4.033022 2.687044 4.590431 2.152196 41 H 4.878335 7.120366 6.258121 9.739794 6.886339 42 H 7.638947 10.052903 9.620623 13.905426 10.604947 43 H 6.521310 8.785234 8.663236 13.600332 9.861927 44 H 3.383632 5.148690 4.996140 9.834554 6.103651 45 H 2.546669 3.923882 3.513955 8.077362 4.446642 46 H 2.764740 4.786329 4.192885 8.599375 5.098768 47 H 2.691060 4.474361 4.405879 9.467897 5.602449 48 H 3.434927 5.699879 5.406461 10.258930 6.535704 21 22 23 24 25 21 C 0.000000 22 C 1.384749 0.000000 23 C 2.410110 1.402016 0.000000 24 C 2.790147 2.428106 1.401141 0.000000 25 C 2.415244 2.789579 2.409833 1.385720 0.000000 26 C 8.021852 9.060335 9.010543 7.902036 6.693889 27 C 8.686969 9.592824 9.343246 8.120034 7.036822 28 C 10.070049 10.976048 10.702562 9.458160 8.399775 29 C 10.832451 11.837274 11.690309 10.501842 9.363213 30 C 10.315106 11.419086 11.435058 10.342216 9.115507 31 C 8.960761 10.088530 10.165719 9.125082 7.866555 32 H 7.857078 8.285182 7.986452 7.212333 6.725582 33 H 9.062040 10.013012 10.054530 9.146778 8.101560 34 H 5.097242 5.991193 5.833131 4.712680 3.517100 35 H 6.795907 8.065501 8.394919 7.541606 6.167802 36 H 2.929361 4.249322 5.270790 5.285322 4.288795 37 H 1.084967 2.132786 3.388388 3.874893 3.403524 38 H 2.146560 1.084545 2.159290 3.410524 3.874097 39 H 3.874821 3.410782 2.158577 1.084681 2.147914 40 H 3.397220 3.873792 3.393361 2.142328 1.084239 41 H 8.239341 9.031358 8.650150 7.373338 6.390200 42 H 11.910215 12.904096 12.728490 11.519652 10.402952 43 H 11.046606 12.202205 12.301333 11.255165 9.996525 44 H 7.068852 8.218765 8.521999 7.744670 6.515405 45 H 5.391414 6.484881 6.773423 6.051789 4.865839 46 H 6.451577 7.444564 7.330668 6.179728 4.946129 47 H 6.793727 7.956746 8.120938 7.163314 5.847779 48 H 7.837606 8.944751 8.950297 7.842621 6.557882 26 27 28 29 30 26 C 0.000000 27 C 1.395118 0.000000 28 C 2.408310 1.385831 0.000000 29 C 2.827388 2.429487 1.385711 0.000000 30 C 2.444390 2.786353 2.381802 1.390799 0.000000 31 C 1.396019 2.380400 2.723001 2.395849 1.385167 32 H 5.628517 5.622899 6.446392 7.206388 7.211184 33 H 3.140541 3.658485 4.067010 4.062196 3.590594 34 H 3.191577 3.607244 4.991706 5.873848 5.630285 35 H 2.764168 4.038543 4.996943 5.057322 4.107856 36 H 7.297532 8.304501 9.592789 10.027629 9.217734 37 H 8.328180 9.134482 10.504126 11.152584 10.510740 38 H 10.039181 10.617842 12.002905 12.833947 12.369045 39 H 8.122737 8.155485 9.439573 10.575966 10.558449 40 H 5.874037 6.098813 7.440063 8.454068 8.299520 41 H 2.147557 1.082939 2.147568 3.404886 3.869195 42 H 3.911356 3.406192 2.148706 1.084156 2.163859 43 H 3.411826 3.870211 3.379529 2.163829 1.084377 44 H 2.739595 3.990802 4.927277 4.981366 4.044218 45 H 3.458702 4.489163 5.712715 6.133804 5.426611 46 H 3.321915 3.644601 4.727968 5.439898 5.228434 47 H 4.004173 4.716184 5.630721 5.959120 5.411806 48 H 2.663211 3.180386 3.919440 4.235277 3.854607 31 32 33 34 35 31 C 0.000000 32 H 6.471528 0.000000 33 H 3.092231 4.159867 0.000000 34 H 4.429781 5.008843 4.955289 0.000000 35 H 2.837460 7.116248 4.780859 3.471212 0.000000 36 H 7.858316 8.730942 8.557138 5.211379 5.205687 37 H 9.133313 8.337274 9.254139 5.629362 6.807504 38 H 11.022622 9.047480 10.857238 7.016964 8.932534 39 H 9.418671 7.244813 9.409740 4.999059 8.080918 40 H 7.109908 6.356962 7.509978 2.724617 5.629666 41 H 3.369351 5.288531 4.221785 3.168842 4.516548 42 H 3.389617 7.989675 4.829532 6.928174 6.064288 43 H 2.136138 7.997938 4.096937 6.551686 4.582829 44 H 2.799463 5.151341 2.684283 3.641965 2.566309 45 H 4.098509 4.592981 3.789219 2.555472 3.018531 46 H 4.253981 7.395980 6.236549 2.637459 3.062255 47 H 4.434081 8.578045 6.824299 3.867509 2.510862 48 H 3.072886 7.871335 5.724369 3.734248 2.474906 36 37 38 39 40 36 H 0.000000 37 H 2.309534 0.000000 38 H 4.708931 2.456514 0.000000 39 H 6.299174 4.959539 4.306318 0.000000 40 H 4.761148 4.300378 4.958321 2.472007 0.000000 41 H 8.197724 8.798075 10.078960 7.306386 5.404868 42 H 11.090612 12.235931 13.905926 11.552455 9.473790 43 H 9.734016 11.158814 13.120348 11.523731 9.223075 44 H 6.044133 7.089598 9.027739 8.254634 6.073150 45 H 4.833797 5.504628 7.306762 6.619101 4.552963 46 H 5.794488 6.879830 8.467299 6.412104 4.073133 47 H 5.360946 6.969110 8.882129 7.588386 5.197201 48 H 6.694159 8.111184 9.931767 8.112604 5.724551 41 42 43 44 45 41 H 0.000000 42 H 4.290462 0.000000 43 H 4.953137 2.521276 0.000000 44 H 4.480275 5.980883 4.521144 0.000000 45 H 4.569405 7.192783 6.076184 1.772033 0.000000 46 H 3.475966 6.395281 6.067325 4.767187 4.401961 47 H 4.877890 6.873485 5.997023 4.910685 4.817167 48 H 3.537192 5.132439 4.556344 4.415810 4.731888 46 47 48 46 H 0.000000 47 H 1.775507 0.000000 48 H 1.775401 1.770831 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302185 0.0728768 0.0657516 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4805120504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.007020 -0.006906 0.011387 Rot= 1.000000 0.000329 -0.000039 -0.000191 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2361 1276. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75129608 A.U. after 10 cycles NFock= 10 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 -0.000042635 -0.000186833 -0.000075518 2 9 -0.000433907 -0.000127996 0.000085674 3 9 -0.000405797 0.000159576 0.000190677 4 8 -0.000688719 -0.000226843 0.000431042 5 7 -0.001428855 -0.000984714 -0.000401459 6 7 0.000175793 0.000965269 -0.000841959 7 7 -0.000289618 -0.000870307 0.000520672 8 7 -0.000210496 -0.000223955 -0.000072741 9 7 -0.000342319 0.000134585 -0.000107242 10 6 0.001606509 0.000261606 0.000683634 11 6 -0.000342493 0.000380270 0.000030106 12 6 0.000237537 0.000348389 0.000193461 13 6 0.000474515 -0.000054018 0.000084913 14 6 0.000404484 -0.000033793 0.000140733 15 6 -0.000164412 -0.000036516 0.000007176 16 6 -0.000054344 -0.000058727 0.000148816 17 6 -0.000026092 0.000236366 0.000268577 18 6 -0.000033791 -0.000159611 -0.000261168 19 6 0.000551955 -0.000226018 0.000094102 20 6 0.000056852 -0.000016105 -0.000010116 21 6 0.000126963 -0.000087610 -0.000047336 22 6 -0.000109715 0.000089122 -0.000307110 23 6 -0.000037756 -0.000011717 0.000116437 24 6 -0.000303844 0.000124717 0.000046184 25 6 -0.000017129 -0.000014213 0.000050196 26 6 0.000075455 0.000223724 -0.000240237 27 6 -0.000049046 -0.000126798 -0.000071623 28 6 0.000421122 -0.000145024 -0.000404046 29 6 -0.000009061 0.000020941 0.000034653 30 6 0.000008841 -0.000048647 0.000085339 31 6 0.000349894 0.000027256 -0.000232083 32 1 0.000141703 0.000041580 0.000052675 33 1 -0.000075861 -0.000102993 -0.000110467 34 1 0.000465389 0.000360299 -0.000182346 35 1 -0.000084907 0.000240850 -0.000114505 36 1 0.000008013 0.000013476 0.000017800 37 1 -0.000046062 0.000047762 0.000003502 38 1 0.000060747 -0.000036822 0.000047694 39 1 0.000048631 -0.000021574 0.000040092 40 1 -0.000031766 0.000014365 0.000000129 41 1 -0.000065687 0.000122267 0.000046293 42 1 0.000052034 -0.000029074 0.000010155 43 1 -0.000046224 0.000006566 0.000028312 44 1 0.000020852 -0.000053303 -0.000078946 45 1 -0.000008890 0.000062571 0.000104508 46 1 0.000004498 0.000049317 -0.000014794 47 1 0.000000311 -0.000033706 0.000014073 48 1 0.000057328 -0.000013955 -0.000003926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606509 RMS 0.000307356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245572 RMS 0.000216024 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= -2.17D-06 DEPred=-3.99D-05 R= 5.45D-02 Trust test= 5.45D-02 RLast= 8.77D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00333 0.00555 0.00756 0.00833 Eigenvalues --- 0.01109 0.01177 0.01310 0.01488 0.01683 Eigenvalues --- 0.01703 0.01720 0.01799 0.01809 0.02007 Eigenvalues --- 0.02073 0.02081 0.02141 0.02147 0.02167 Eigenvalues --- 0.02180 0.02183 0.02185 0.02205 0.02213 Eigenvalues --- 0.02219 0.02235 0.02238 0.02248 0.02252 Eigenvalues --- 0.02262 0.02270 0.02273 0.02386 0.02459 Eigenvalues --- 0.02484 0.02530 0.02561 0.04243 0.04508 Eigenvalues --- 0.04996 0.05376 0.05505 0.05593 0.05633 Eigenvalues --- 0.05901 0.06722 0.07249 0.09593 0.12719 Eigenvalues --- 0.15712 0.15904 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16028 0.16316 0.16471 Eigenvalues --- 0.17346 0.18746 0.20820 0.21940 0.22001 Eigenvalues --- 0.22373 0.22949 0.23144 0.23531 0.23657 Eigenvalues --- 0.23827 0.24019 0.24569 0.24915 0.24978 Eigenvalues --- 0.24998 0.24999 0.25000 0.25028 0.25166 Eigenvalues --- 0.26219 0.27422 0.29032 0.29174 0.29575 Eigenvalues --- 0.30655 0.32357 0.33395 0.34361 0.34439 Eigenvalues --- 0.34491 0.34566 0.34598 0.34757 0.35335 Eigenvalues --- 0.35411 0.35419 0.35454 0.35476 0.35498 Eigenvalues --- 0.35607 0.35700 0.35824 0.35866 0.35949 Eigenvalues --- 0.36923 0.39201 0.41000 0.41724 0.42456 Eigenvalues --- 0.42982 0.43135 0.45072 0.45419 0.45517 Eigenvalues --- 0.46739 0.46766 0.47004 0.47131 0.47613 Eigenvalues --- 0.47789 0.48114 0.48208 0.49249 0.52229 Eigenvalues --- 0.52654 0.53929 0.54406 0.56850 0.59528 Eigenvalues --- 0.63238 0.64452 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.36645425D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50693 1.44123 -0.22889 -0.20535 -0.20670 RFO-DIIS coefs: -0.30722 Iteration 1 RMS(Cart)= 0.01760805 RMS(Int)= 0.00004787 Iteration 2 RMS(Cart)= 0.00009311 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27774 0.00008 0.00104 -0.00072 0.00032 3.27806 R2 3.23702 0.00001 -0.00020 0.00045 0.00024 3.23726 R3 2.55524 0.00036 0.00011 0.00052 0.00063 2.55587 R4 2.53922 -0.00047 -0.00029 -0.00068 -0.00097 2.53826 R5 2.65175 -0.00020 -0.00021 -0.00055 -0.00076 2.65099 R6 1.84846 -0.00041 -0.00090 0.00011 -0.00079 1.84767 R7 2.54794 0.00063 0.00070 -0.00020 0.00050 2.54845 R8 2.54022 -0.00011 -0.00011 0.00032 0.00021 2.54043 R9 2.73156 -0.00034 0.00013 -0.00126 -0.00113 2.73043 R10 2.49581 0.00016 -0.00000 0.00012 0.00011 2.49592 R11 2.56508 -0.00026 0.00007 -0.00040 -0.00033 2.56475 R12 2.49741 0.00058 0.00060 -0.00063 -0.00003 2.49738 R13 2.46523 -0.00022 -0.00024 -0.00018 -0.00042 2.46481 R14 2.60356 -0.00011 0.00019 -0.00052 -0.00033 2.60324 R15 2.19703 -0.00035 0.00008 -0.00035 -0.00027 2.19676 R16 2.04430 0.00015 0.00021 -0.00005 0.00017 2.04446 R17 2.04289 0.00009 -0.00002 0.00022 0.00020 2.04309 R18 2.93350 0.00012 0.00072 -0.00091 -0.00019 2.93332 R19 2.06187 -0.00003 -0.00027 0.00044 0.00016 2.06204 R20 2.06193 0.00008 -0.00019 0.00061 0.00041 2.06234 R21 2.95492 0.00026 0.00109 -0.00155 -0.00046 2.95446 R22 2.87768 0.00046 0.00074 0.00016 0.00090 2.87859 R23 2.89680 0.00003 -0.00008 0.00014 0.00006 2.89686 R24 2.84119 0.00011 0.00059 -0.00110 -0.00051 2.84068 R25 2.06611 0.00023 -0.00007 0.00056 0.00049 2.06660 R26 2.06456 -0.00003 -0.00001 -0.00004 -0.00004 2.06452 R27 2.06530 0.00002 -0.00018 0.00029 0.00012 2.06542 R28 2.06499 -0.00000 0.00010 -0.00015 -0.00005 2.06494 R29 2.59072 0.00004 -0.00002 0.00016 0.00013 2.59086 R30 2.04209 0.00001 0.00011 -0.00014 -0.00003 2.04206 R31 2.77570 -0.00007 -0.00002 -0.00014 -0.00016 2.77553 R32 2.69958 0.00017 -0.00029 0.00074 0.00044 2.70003 R33 2.65033 -0.00012 0.00033 -0.00070 -0.00037 2.64996 R34 2.64927 -0.00016 0.00050 -0.00098 -0.00048 2.64879 R35 2.61680 -0.00008 -0.00022 0.00015 -0.00007 2.61673 R36 2.05029 0.00006 -0.00002 0.00017 0.00016 2.05045 R37 2.64943 -0.00005 0.00048 -0.00075 -0.00026 2.64916 R38 2.04949 0.00004 0.00007 0.00001 0.00007 2.04957 R39 2.64777 -0.00011 0.00026 -0.00055 -0.00029 2.64748 R40 2.61863 -0.00008 -0.00028 0.00025 -0.00004 2.61859 R41 2.04975 0.00003 0.00013 -0.00008 0.00004 2.04979 R42 2.04892 -0.00001 -0.00003 0.00006 0.00003 2.04895 R43 2.63639 0.00005 0.00027 -0.00030 -0.00003 2.63636 R44 2.63809 0.00001 -0.00013 0.00013 -0.00000 2.63809 R45 2.61884 0.00015 0.00020 0.00002 0.00022 2.61906 R46 2.04646 -0.00010 -0.00005 -0.00011 -0.00016 2.04629 R47 2.61861 -0.00005 0.00021 -0.00027 -0.00006 2.61856 R48 2.62823 0.00002 -0.00019 0.00023 0.00004 2.62827 R49 2.04876 -0.00001 0.00008 -0.00012 -0.00004 2.04872 R50 2.61759 -0.00011 0.00001 -0.00021 -0.00020 2.61739 R51 2.04917 0.00003 -0.00001 0.00007 0.00006 2.04923 A1 1.56487 0.00003 0.00032 -0.00054 -0.00022 1.56464 A2 1.85205 0.00049 0.00026 0.00243 0.00269 1.85473 A3 1.91575 -0.00076 -0.00132 -0.00018 -0.00150 1.91425 A4 2.10961 0.00066 0.00003 0.00106 0.00109 2.11069 A5 2.25707 0.00011 0.00124 -0.00079 0.00045 2.25752 A6 1.78495 0.00120 0.00241 0.00002 0.00244 1.78739 A7 1.78220 0.00093 0.00179 0.00022 0.00201 1.78421 A8 1.96012 0.00002 -0.00021 0.00004 -0.00017 1.95995 A9 2.01329 -0.00125 -0.00260 -0.00008 -0.00268 2.01060 A10 2.11987 0.00067 0.00140 0.00011 0.00151 2.12138 A11 2.15000 0.00058 0.00120 -0.00002 0.00118 2.15118 A12 1.92858 -0.00011 -0.00027 0.00002 -0.00026 1.92832 A13 2.14598 -0.00004 -0.00051 0.00040 -0.00012 2.14586 A14 2.20852 0.00015 0.00080 -0.00036 0.00043 2.20894 A15 1.96627 -0.00021 -0.00104 0.00045 -0.00059 1.96569 A16 1.89955 0.00005 0.00081 -0.00089 -0.00009 1.89946 A17 1.85743 0.00007 0.00027 0.00028 0.00056 1.85799 A18 1.93121 -0.00003 -0.00008 -0.00106 -0.00114 1.93007 A19 1.91156 0.00015 0.00057 0.00038 0.00095 1.91251 A20 1.89525 -0.00002 -0.00052 0.00092 0.00040 1.89565 A21 1.91628 -0.00025 0.00049 -0.00026 0.00022 1.91650 A22 1.92628 0.00029 0.00050 -0.00039 0.00011 1.92639 A23 1.87147 0.00017 -0.00006 0.00136 0.00130 1.87277 A24 1.90789 0.00018 0.00037 -0.00084 -0.00048 1.90741 A25 1.91450 0.00011 -0.00056 0.00027 -0.00029 1.91422 A26 1.92719 -0.00050 -0.00074 -0.00010 -0.00084 1.92635 A27 1.94599 -0.00002 -0.00037 0.00075 0.00038 1.94637 A28 1.92587 0.00075 0.00228 -0.00194 0.00034 1.92621 A29 1.88617 -0.00039 -0.00074 -0.00038 -0.00111 1.88507 A30 1.91165 -0.00053 0.00055 -0.00135 -0.00081 1.91084 A31 1.90278 0.00018 -0.00081 0.00147 0.00065 1.90343 A32 1.89026 -0.00001 -0.00098 0.00154 0.00056 1.89082 A33 1.92464 -0.00005 -0.00001 -0.00070 -0.00071 1.92393 A34 1.92573 0.00003 -0.00024 0.00075 0.00051 1.92624 A35 1.93032 0.00002 0.00007 0.00013 0.00019 1.93052 A36 1.89661 0.00001 0.00014 -0.00008 0.00007 1.89668 A37 1.89666 -0.00002 0.00009 -0.00050 -0.00042 1.89624 A38 1.88901 0.00001 -0.00003 0.00040 0.00036 1.88937 A39 1.98231 -0.00001 -0.00031 0.00060 0.00028 1.98259 A40 2.14289 -0.00002 -0.00143 0.00162 0.00017 2.14306 A41 2.15768 0.00003 0.00172 -0.00216 -0.00046 2.15722 A42 1.92806 -0.00015 -0.00051 0.00035 -0.00016 1.92790 A43 2.10612 0.00008 0.00043 -0.00019 0.00024 2.10636 A44 2.24881 0.00006 0.00003 -0.00017 -0.00014 2.24867 A45 1.98928 0.00011 0.00074 -0.00042 0.00031 1.98959 A46 2.08927 -0.00010 -0.00039 -0.00002 -0.00041 2.08887 A47 2.20454 -0.00002 -0.00035 0.00045 0.00011 2.20465 A48 2.11433 0.00004 0.00003 0.00027 0.00030 2.11463 A49 2.09351 -0.00003 -0.00033 0.00020 -0.00013 2.09337 A50 2.07535 -0.00002 0.00030 -0.00047 -0.00017 2.07518 A51 2.10839 -0.00000 -0.00022 0.00030 0.00007 2.10846 A52 2.09873 -0.00002 0.00029 -0.00060 -0.00031 2.09842 A53 2.07593 0.00002 -0.00006 0.00029 0.00023 2.07615 A54 2.08965 0.00008 -0.00017 0.00057 0.00040 2.09005 A55 2.09906 0.00004 -0.00017 0.00058 0.00041 2.09948 A56 2.09443 -0.00012 0.00034 -0.00115 -0.00081 2.09362 A57 2.09341 0.00013 -0.00017 0.00057 0.00039 2.09381 A58 2.09466 0.00004 -0.00027 0.00066 0.00040 2.09505 A59 2.09511 -0.00016 0.00044 -0.00123 -0.00079 2.09432 A60 2.08914 0.00011 -0.00032 0.00092 0.00061 2.08975 A61 2.09437 -0.00012 0.00036 -0.00113 -0.00077 2.09360 A62 2.09967 0.00000 -0.00005 0.00021 0.00016 2.09984 A63 2.10870 -0.00001 -0.00004 -0.00009 -0.00012 2.10858 A64 2.08338 -0.00003 0.00008 -0.00049 -0.00041 2.08298 A65 2.09106 0.00004 -0.00005 0.00058 0.00053 2.09160 A66 2.09977 0.00026 0.00063 -0.00017 0.00046 2.10022 A67 2.14049 -0.00019 -0.00025 -0.00017 -0.00042 2.14006 A68 2.04281 -0.00007 -0.00032 0.00031 -0.00002 2.04279 A69 2.09430 0.00002 0.00022 -0.00013 0.00009 2.09439 A70 2.08756 -0.00008 -0.00013 -0.00032 -0.00046 2.08710 A71 2.10133 0.00006 -0.00008 0.00046 0.00037 2.10170 A72 2.06923 0.00012 0.00020 0.00025 0.00044 2.06967 A73 2.07653 -0.00006 0.00008 -0.00029 -0.00021 2.07632 A74 2.13743 -0.00006 -0.00028 0.00004 -0.00024 2.13719 A75 2.06210 0.00002 0.00016 -0.00001 0.00015 2.06225 A76 2.10172 -0.00007 -0.00026 -0.00024 -0.00050 2.10122 A77 2.11936 0.00005 0.00010 0.00025 0.00035 2.11972 A78 2.08263 0.00002 -0.00010 0.00009 -0.00001 2.08262 A79 2.11900 0.00004 0.00010 0.00023 0.00033 2.11933 A80 2.08156 -0.00006 0.00000 -0.00032 -0.00032 2.08124 A81 2.08248 -0.00002 -0.00011 0.00017 0.00006 2.08254 A82 2.05359 -0.00004 -0.00020 0.00013 -0.00007 2.05352 A83 2.14710 0.00006 0.00032 -0.00030 0.00002 2.14712 A84 3.14503 -0.00032 -0.00290 -0.00575 -0.00866 3.13638 A85 3.14103 0.00006 0.00202 -0.00243 -0.00041 3.14062 D1 -0.00105 0.00015 0.00303 -0.00089 0.00214 0.00109 D2 3.11516 0.00001 0.00038 0.00127 0.00163 3.11679 D3 0.00980 -0.00019 -0.00304 -0.00013 -0.00317 0.00662 D4 -3.11281 -0.00003 -0.00074 0.00056 -0.00018 -3.11299 D5 1.28094 -0.00017 -0.00715 -0.00069 -0.00784 1.27310 D6 -0.82340 -0.00042 -0.00823 0.00078 -0.00746 -0.83085 D7 -2.92330 -0.00008 -0.00758 0.00028 -0.00730 -2.93060 D8 0.00393 -0.00004 -0.00053 -0.00010 -0.00063 0.00330 D9 3.10763 -0.00001 -0.00198 0.00216 0.00019 3.10783 D10 -0.00545 0.00008 0.00052 0.00122 0.00174 -0.00371 D11 -3.13177 -0.00004 0.00039 -0.00238 -0.00199 -3.13376 D12 -3.10501 0.00003 0.00215 -0.00134 0.00081 -3.10419 D13 0.05186 -0.00010 0.00202 -0.00494 -0.00292 0.04894 D14 -1.56763 -0.00009 -0.00297 0.00093 -0.00204 -1.56967 D15 2.56695 0.00006 -0.00274 0.00262 -0.00012 2.56682 D16 0.52748 0.00002 -0.00269 0.00184 -0.00085 0.52663 D17 1.52787 -0.00006 -0.00479 0.00370 -0.00108 1.52679 D18 -0.62074 0.00009 -0.00456 0.00539 0.00083 -0.61990 D19 -2.66021 0.00005 -0.00451 0.00462 0.00011 -2.66010 D20 -0.00128 -0.00001 0.00039 -0.00106 -0.00066 -0.00195 D21 3.13273 0.00001 -0.00018 0.00051 0.00033 3.13305 D22 -0.00183 0.00005 -0.00010 0.00176 0.00166 -0.00017 D23 -3.13569 0.00003 0.00048 0.00016 0.00065 -3.13505 D24 0.00427 -0.00008 -0.00025 -0.00171 -0.00196 0.00231 D25 3.12991 0.00005 -0.00012 0.00206 0.00193 3.13184 D26 -0.00807 -0.00008 -0.00213 0.00166 -0.00047 -0.00854 D27 -3.12404 0.00007 0.00063 -0.00059 0.00003 -3.12400 D28 0.01603 -0.00007 -0.00029 -0.00178 -0.00207 0.01396 D29 -3.13901 -0.00005 -0.00042 -0.00094 -0.00137 -3.14038 D30 0.91550 0.00003 0.00552 0.00249 0.00801 0.92351 D31 3.03093 0.00035 0.00667 0.00131 0.00798 3.03890 D32 -1.13683 -0.00009 0.00564 0.00083 0.00647 -1.13036 D33 3.04634 -0.00008 0.00578 0.00088 0.00666 3.05299 D34 -1.12142 0.00024 0.00692 -0.00030 0.00663 -1.11479 D35 0.99401 -0.00020 0.00589 -0.00078 0.00511 0.99912 D36 -1.14810 -0.00003 0.00545 0.00160 0.00705 -1.14106 D37 0.96733 0.00029 0.00659 0.00042 0.00701 0.97434 D38 3.08275 -0.00015 0.00556 -0.00006 0.00550 3.08826 D39 -1.05411 -0.00007 -0.00428 0.00068 -0.00360 -1.05771 D40 1.07436 -0.00023 -0.00227 -0.00187 -0.00413 1.07023 D41 3.13819 -0.00004 -0.00258 -0.00134 -0.00392 3.13427 D42 3.11972 -0.00006 -0.00542 0.00179 -0.00363 3.11609 D43 -1.03499 -0.00022 -0.00341 -0.00076 -0.00417 -1.03916 D44 1.02884 -0.00003 -0.00373 -0.00023 -0.00395 1.02489 D45 1.01200 0.00001 -0.00450 0.00206 -0.00245 1.00956 D46 3.14048 -0.00015 -0.00249 -0.00049 -0.00298 3.13750 D47 -1.07888 0.00004 -0.00281 0.00004 -0.00277 -1.08164 D48 -0.00397 -0.00001 -0.00870 -0.00240 -0.01109 -0.01506 D49 -3.12825 -0.00010 -0.01166 -0.00060 -0.01226 -3.14052 D50 2.07613 -0.00015 -0.00846 -0.00177 -0.01023 2.06590 D51 -1.04816 -0.00024 -0.01142 0.00003 -0.01140 -1.05956 D52 -2.10330 -0.00018 -0.00883 -0.00271 -0.01154 -2.11483 D53 1.05561 -0.00027 -0.01179 -0.00091 -0.01271 1.04290 D54 1.00783 0.00030 0.00230 -0.00401 -0.00170 1.00612 D55 3.10316 0.00030 0.00233 -0.00408 -0.00175 3.10141 D56 -1.09052 0.00034 0.00217 -0.00302 -0.00084 -1.09136 D57 -1.12884 -0.00028 -0.00071 -0.00113 -0.00183 -1.13067 D58 0.96649 -0.00028 -0.00068 -0.00119 -0.00188 0.96462 D59 3.05600 -0.00023 -0.00084 -0.00013 -0.00097 3.05503 D60 3.08887 -0.00007 0.00064 -0.00307 -0.00242 3.08645 D61 -1.09898 -0.00007 0.00067 -0.00313 -0.00247 -1.10145 D62 0.99052 -0.00003 0.00051 -0.00207 -0.00156 0.98896 D63 2.38872 -0.00013 -0.00364 -0.00340 -0.00704 2.38168 D64 -0.78081 -0.00029 -0.00661 -0.00098 -0.00759 -0.78839 D65 -1.74585 -0.00001 -0.00223 -0.00466 -0.00688 -1.75273 D66 1.36781 -0.00017 -0.00520 -0.00223 -0.00743 1.36038 D67 0.32740 -0.00009 -0.00347 -0.00276 -0.00623 0.32116 D68 -2.84213 -0.00025 -0.00644 -0.00034 -0.00678 -2.84891 D69 -0.01650 0.00018 0.00256 0.00108 0.00364 -0.01287 D70 3.13958 0.00016 0.00270 0.00018 0.00288 -3.14072 D71 3.10412 0.00001 0.00001 0.00032 0.00034 3.10446 D72 -0.02298 -0.00001 0.00015 -0.00058 -0.00042 -0.02340 D73 2.86526 -0.00001 -0.00048 0.00021 -0.00027 2.86499 D74 -0.27626 -0.00003 -0.00099 0.00016 -0.00083 -0.27709 D75 -0.29158 0.00001 -0.00062 0.00115 0.00053 -0.29105 D76 2.85008 -0.00001 -0.00112 0.00110 -0.00002 2.85006 D77 3.13201 -0.00003 -0.00074 -0.00009 -0.00083 3.13117 D78 -0.02817 -0.00003 -0.00039 -0.00078 -0.00117 -0.02934 D79 -0.00965 -0.00000 -0.00024 -0.00003 -0.00028 -0.00993 D80 3.11336 -0.00001 0.00011 -0.00073 -0.00062 3.11274 D81 -3.13509 0.00003 0.00066 0.00016 0.00082 -3.13427 D82 -0.00239 0.00002 0.00039 0.00058 0.00097 -0.00142 D83 0.00657 0.00000 0.00017 0.00011 0.00028 0.00684 D84 3.13927 -0.00000 -0.00010 0.00053 0.00042 3.13970 D85 0.00630 0.00000 0.00014 -0.00016 -0.00002 0.00628 D86 3.13823 0.00000 0.00032 -0.00031 0.00002 3.13824 D87 -3.11695 0.00000 -0.00022 0.00053 0.00032 -3.11663 D88 0.01498 0.00001 -0.00004 0.00039 0.00036 0.01533 D89 3.13782 0.00001 0.00035 0.00019 0.00054 3.13836 D90 0.00023 0.00001 0.00004 0.00030 0.00034 0.00056 D91 0.00587 0.00001 0.00017 0.00033 0.00049 0.00637 D92 -3.13172 0.00000 -0.00014 0.00043 0.00029 -3.13143 D93 -3.14085 -0.00001 -0.00042 -0.00012 -0.00054 -3.14140 D94 0.00444 -0.00001 -0.00013 -0.00046 -0.00059 0.00385 D95 -0.00326 -0.00001 -0.00011 -0.00023 -0.00034 -0.00360 D96 -3.14115 -0.00000 0.00018 -0.00057 -0.00039 -3.14154 D97 -0.00020 0.00000 0.00001 0.00002 0.00003 -0.00016 D98 -3.13286 0.00001 0.00029 -0.00039 -0.00011 -3.13297 D99 3.13768 -0.00000 -0.00029 0.00036 0.00008 3.13776 D100 0.00502 0.00000 -0.00001 -0.00006 -0.00007 0.00495 D101 -3.12528 -0.00003 -0.00106 0.00050 -0.00057 -3.12584 D102 0.01779 -0.00008 -0.00150 -0.00056 -0.00205 0.01574 D103 -0.00005 0.00006 0.00174 -0.00120 0.00053 0.00048 D104 -3.14017 0.00000 0.00131 -0.00226 -0.00095 -3.14112 D105 -0.01137 -0.00013 -0.00059 -0.00184 -0.00243 -0.01381 D106 3.12540 0.00005 0.00089 -0.00011 0.00078 3.12618 D107 -3.13619 -0.00022 -0.00348 -0.00010 -0.00357 -3.13976 D108 0.00059 -0.00005 -0.00200 0.00164 -0.00036 0.00023 D109 3.14083 -0.00002 -0.00057 0.00039 -0.00018 3.14065 D110 -0.00070 -0.00002 -0.00033 0.00017 -0.00016 -0.00086 D111 -0.00225 0.00003 -0.00015 0.00146 0.00131 -0.00094 D112 3.13941 0.00003 0.00010 0.00124 0.00134 3.14075 D113 -3.14063 -0.00003 -0.00068 0.00030 -0.00039 -3.14102 D114 0.00045 0.00002 0.00024 -0.00012 0.00012 0.00057 D115 0.00089 -0.00003 -0.00093 0.00052 -0.00041 0.00048 D116 -3.14121 0.00001 -0.00001 0.00010 0.00010 -3.14111 D117 -0.00035 0.00004 0.00070 -0.00012 0.00058 0.00023 D118 3.14134 0.00008 0.00131 -0.00004 0.00127 -3.14057 D119 -3.14143 -0.00000 -0.00024 0.00030 0.00007 -3.14136 D120 0.00027 0.00003 0.00037 0.00038 0.00076 0.00102 D121 3.13646 0.00017 0.00224 0.00072 0.00296 3.13942 D122 -0.00039 -0.00000 0.00079 -0.00099 -0.00020 -0.00059 D123 -0.00523 0.00013 0.00164 0.00064 0.00228 -0.00295 D124 3.14110 -0.00004 0.00019 -0.00107 -0.00088 3.14023 Item Value Threshold Converged? Maximum Force 0.001246 0.000002 NO RMS Force 0.000216 0.000001 NO Maximum Displacement 0.072533 0.000006 NO RMS Displacement 0.017610 0.000004 NO Predicted change in Energy=-3.037243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975533 7.948557 6.684484 2 9 0 -1.997748 10.816743 2.802595 3 9 0 2.385609 9.367500 -0.034073 4 8 0 1.072249 8.417174 4.476541 5 7 0 1.117060 11.188736 5.099824 6 7 0 2.118245 10.911462 5.959716 7 7 0 2.714859 12.587951 4.564600 8 7 0 -0.492754 7.384618 6.486092 9 7 0 3.779510 4.257233 11.978657 10 6 0 3.049517 11.775937 5.599320 11 6 0 1.489607 12.184611 4.277216 12 6 0 -0.110783 10.427352 5.119066 13 6 0 -0.060993 9.190172 4.182920 14 6 0 -1.361660 8.344278 4.375406 15 6 0 -1.382321 7.125315 3.446077 16 6 0 -1.482852 7.888630 5.802773 17 6 0 -2.190874 7.253402 8.039374 18 6 0 -0.867661 7.025523 7.762103 19 6 0 2.993903 4.726557 11.261783 20 6 0 0.124058 6.440823 8.674158 21 6 0 -0.113895 6.367215 10.054157 22 6 0 0.820987 5.803328 10.905894 23 6 0 2.024327 5.305749 10.386621 24 6 0 2.277568 5.380726 9.010751 25 6 0 1.332926 5.943920 8.167763 26 6 0 0.064976 9.647132 2.735264 27 6 0 1.181693 9.291059 1.978650 28 6 0 1.298122 9.726228 0.667953 29 6 0 0.336066 10.515442 0.058283 30 6 0 -0.782778 10.877589 0.800855 31 6 0 -0.897374 10.442655 2.110853 32 1 0 4.003503 11.824788 6.107249 33 1 0 0.844727 12.582727 3.506153 34 1 0 0.888183 7.973786 5.328308 35 1 0 -2.218142 8.983879 4.144542 36 1 0 -2.741223 7.035121 8.943359 37 1 0 -1.030608 6.769478 10.472674 38 1 0 0.629659 5.753521 11.972306 39 1 0 3.208856 4.995469 8.609677 40 1 0 1.523687 5.995551 7.101671 41 1 0 1.953442 8.674440 2.422217 42 1 0 0.461034 10.836721 -0.969583 43 1 0 -1.568343 11.492842 0.376247 44 1 0 -0.937028 11.084421 4.842910 45 1 0 -0.255542 10.100201 6.150110 46 1 0 -0.503327 6.500920 3.622290 47 1 0 -2.278728 6.526023 3.624650 48 1 0 -1.383562 7.439505 2.399505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924594 0.000000 3 F 8.711730 5.418561 0.000000 4 O 4.634561 4.240862 4.793085 0.000000 5 N 5.455202 3.888145 5.593122 2.841134 0.000000 6 N 5.937227 5.188235 6.195224 3.084702 1.348579 7 N 7.641888 5.333901 5.623833 4.483448 2.190258 8 N 2.553738 5.254774 7.397929 2.748401 4.357127 9 N 9.342630 12.672963 13.128727 8.995339 10.121893 10 C 7.219948 5.849496 6.162504 4.056046 2.080550 11 C 6.608825 4.025818 5.227441 3.795721 1.344337 12 C 4.098994 3.013022 5.823238 2.419343 1.444879 13 C 4.036580 2.881328 4.878558 1.402846 2.494550 14 C 2.844824 2.998571 5.876437 2.437099 3.841846 15 C 3.701801 3.797297 5.597869 2.958998 5.049077 16 C 1.734677 4.223746 7.156871 2.926908 4.259622 17 C 1.713084 6.337078 9.518096 4.969519 5.922013 18 C 2.540940 6.344066 8.766355 4.061387 5.325335 19 C 8.183343 11.557024 12.227212 7.959455 9.124255 20 C 3.979890 7.624040 9.461148 4.735506 6.025329 21 C 4.695136 8.713917 10.817652 6.059626 7.021946 22 C 6.069256 9.936954 11.611814 6.944919 7.924691 23 C 6.759353 10.201255 11.190138 6.746589 7.961337 24 C 6.292880 9.293536 9.885084 5.588549 7.097542 25 C 4.978102 7.976392 8.949813 4.450850 6.080045 26 C 5.265567 2.372205 3.623914 2.357846 3.012403 27 C 6.421037 3.621526 2.346552 2.648606 3.653366 28 C 7.590975 4.075375 1.343187 4.033607 4.670460 29 C 7.839779 3.615068 2.350942 4.946281 5.145912 30 C 6.928528 2.342396 3.607790 4.796398 4.710343 31 C 5.608687 1.352506 4.066281 3.684897 3.680833 32 H 8.004081 6.924732 6.809676 4.781557 3.122662 33 H 6.794977 3.419555 5.024460 4.283135 2.134751 34 H 4.094893 4.773912 5.739325 0.977743 3.231175 35 H 2.845495 2.282277 6.229166 3.355302 4.110661 36 H 2.447812 7.249994 10.598050 6.033664 6.849206 37 H 4.418523 8.726158 11.349536 6.564337 7.280785 38 H 6.765844 10.799217 12.660859 7.967273 8.775542 39 H 7.118551 9.732327 9.721461 5.775464 7.419652 40 H 4.922526 7.357068 7.939256 3.599912 5.580493 41 H 6.556571 4.510661 2.588525 2.250096 3.767068 42 H 8.873344 4.502815 2.595723 5.990664 6.114899 43 H 7.371296 2.555125 4.507680 5.765837 5.442064 44 H 4.168998 2.315094 6.145949 3.359408 2.072719 45 H 3.509057 3.841168 6.764366 2.719640 2.042559 46 H 4.193386 4.640208 5.471034 2.623779 5.175363 47 H 3.445537 4.377786 6.573909 3.940967 5.953857 48 H 4.599408 3.456218 4.883248 3.361685 5.253720 6 7 8 9 10 6 N 0.000000 7 N 2.261176 0.000000 8 N 4.419618 6.407464 0.000000 9 N 9.125032 11.202794 7.628961 0.000000 10 C 1.320784 1.357206 5.711194 9.887353 0.000000 11 C 2.201569 1.321558 5.643477 11.287125 2.085256 12 C 2.430971 3.599983 3.357514 10.012929 3.469412 13 C 3.296805 4.404082 2.958217 9.992841 4.285749 14 C 4.605454 5.887492 2.476073 10.047138 5.721252 15 C 5.736484 6.919420 3.178090 10.376671 6.775392 16 C 4.704258 6.421640 1.304319 8.889378 5.974522 17 C 6.022864 8.037269 2.305106 7.755028 7.339543 18 C 5.221566 7.348407 1.377573 6.858495 6.525975 19 C 8.193395 10.331101 6.482999 1.162477 9.042142 20 C 5.597463 7.835044 2.461470 5.389815 6.817359 21 C 6.511303 8.765537 3.729574 4.828491 7.688109 22 C 7.227765 9.477862 4.874530 3.506292 8.294464 23 C 7.143551 9.348970 5.086405 2.591260 8.113729 24 C 6.318484 8.479598 4.250196 3.510916 7.289204 25 C 5.492601 7.683468 2.869971 4.832556 6.599698 26 C 4.026355 4.360822 4.415738 11.326477 4.652109 27 C 4.399060 4.461753 5.172556 11.492963 4.772068 28 C 5.484536 5.037902 6.522356 12.806218 5.620237 29 C 6.177371 5.500985 7.197620 13.896683 6.297202 30 C 5.918693 5.415217 6.678839 13.769054 6.206349 31 C 4.911974 4.865326 5.353320 12.550149 5.433690 32 H 2.100030 2.150067 6.330479 9.580787 1.081882 33 H 3.230317 2.148890 6.139156 12.235608 3.145370 34 H 3.246794 5.021008 1.895936 8.148600 4.381914 35 H 5.080816 6.123748 3.319256 10.940127 6.136791 36 H 6.895112 8.931757 3.349018 7.710360 8.196988 37 H 6.887532 9.098818 4.069461 5.631748 8.090836 38 H 8.060489 10.292309 5.832566 3.487188 9.096163 39 H 6.573485 8.616988 4.890764 3.495806 7.420404 40 H 5.081706 7.163474 2.524773 5.647609 6.164258 41 H 4.188714 4.526050 4.915547 10.685120 4.573253 42 H 7.125105 6.226854 8.271265 14.898284 7.122700 43 H 6.715956 6.089942 7.440740 14.682285 6.977483 44 H 3.257586 3.959083 4.072588 10.944182 4.116174 45 H 2.515802 4.186410 2.746552 9.186614 3.746315 46 H 5.638181 6.949577 2.997065 9.654310 6.660117 47 H 6.634605 7.909892 3.480623 10.565940 7.736350 48 H 6.082125 6.927567 4.182912 11.337739 6.978227 11 12 13 14 15 11 C 0.000000 12 C 2.521491 0.000000 13 C 3.373413 1.552245 0.000000 14 C 4.784091 2.541047 1.563433 0.000000 15 C 5.876669 3.913969 2.559782 1.532955 0.000000 16 C 5.442268 2.965660 2.517860 1.503222 2.479268 17 C 7.212253 4.788417 4.812454 3.911811 4.665677 18 C 6.657127 4.373894 4.259926 3.667814 4.347748 19 C 10.328100 8.937064 8.908791 8.915212 9.273113 20 C 7.361313 5.346611 5.269192 4.930493 5.483661 21 C 8.353824 6.390606 6.514853 6.141164 6.771287 22 C 9.225357 7.465733 7.579379 7.339458 7.889935 23 C 9.215721 7.650925 7.610730 7.538718 7.942746 24 C 8.325869 6.805723 6.579415 6.596441 6.885054 25 C 7.355755 5.610705 5.325424 5.234929 5.573381 26 C 3.293325 2.514388 1.523282 2.534321 2.993240 27 C 3.708215 3.581044 2.532440 3.620702 3.663053 28 C 4.371166 4.721123 3.806513 4.767540 4.654837 29 C 4.681471 5.081236 4.350474 5.121892 5.091460 30 C 4.353977 4.393317 3.847949 4.419297 4.629926 31 C 3.664043 3.109390 2.561583 3.122011 3.608704 32 H 3.130203 4.456084 5.211945 6.625572 7.627187 33 H 1.081158 2.856594 3.575999 4.856768 5.894633 34 H 4.381502 2.657387 1.921574 2.471250 3.068857 35 H 4.899968 2.733912 2.167331 1.093595 2.154231 36 H 8.135728 5.749058 5.872790 4.948058 5.663467 37 H 8.605745 6.548835 6.808886 6.306050 7.044387 38 H 10.065429 8.328256 8.541787 8.269840 8.867156 39 H 8.567953 7.260147 6.919801 7.073414 7.230347 40 H 6.803174 5.122800 4.608245 4.612403 4.804645 41 H 3.997182 3.821874 2.724702 3.861846 3.817774 42 H 5.513952 6.129128 5.434328 6.172795 6.055622 43 H 5.004714 5.074849 4.697356 5.094061 5.341700 44 H 2.723781 1.091184 2.188881 2.811984 4.221841 45 H 3.301219 1.091346 2.176199 2.730629 4.175090 46 H 6.058470 4.220344 2.782453 2.168384 1.092497 47 H 6.829774 4.706765 3.511084 2.170415 1.092971 48 H 5.856358 4.235943 2.827471 2.173311 1.092717 16 17 18 19 20 16 C 0.000000 17 C 2.430472 0.000000 18 C 2.227642 1.371022 0.000000 19 C 7.735685 6.606874 5.696023 0.000000 20 C 3.594879 2.534195 1.468749 4.227354 0.000000 21 C 4.718369 3.026304 2.501008 3.715983 1.402297 22 C 5.974781 4.403517 3.772097 2.451052 2.423377 23 C 6.323231 5.202965 4.267237 1.428792 2.798562 24 C 5.542695 4.941403 3.762571 2.451166 2.423779 25 C 4.159769 3.761435 2.485359 3.716689 1.401681 26 C 3.859755 6.241185 5.745586 10.270939 6.749398 27 C 4.867291 7.229013 6.540706 10.502159 7.353385 28 C 6.121843 8.522078 7.893757 11.836453 8.733363 29 C 6.573261 8.984662 8.542677 12.887734 9.533141 30 C 5.868829 8.216667 7.956418 12.709426 9.082739 31 C 4.527262 6.855059 6.604112 11.469757 7.754673 32 H 6.759152 7.937316 7.035604 8.830254 7.115209 33 H 5.720719 7.626708 7.206101 11.246695 8.059195 34 H 2.419540 4.165264 3.147308 7.084114 3.758800 35 H 2.118950 4.262043 4.329631 9.795168 5.698285 36 H 3.489306 1.080611 2.214880 6.602744 2.938621 37 H 4.823381 2.738859 2.727509 4.581801 2.162389 38 H 6.861817 5.066854 4.646049 2.673789 3.406728 39 H 6.185566 5.880528 4.632224 2.674356 3.407226 40 H 3.782877 4.032300 2.686180 4.591123 2.151731 41 H 4.884032 7.123704 6.260346 9.736850 6.886396 42 H 7.637718 10.051572 9.619408 13.905245 10.603736 43 H 6.514970 8.779745 8.660183 13.604837 9.861159 44 H 3.381174 5.144533 5.000115 9.852745 6.112885 45 H 2.553033 3.926715 3.525174 8.097168 4.461610 46 H 2.764003 4.787972 4.188795 8.587248 5.091031 47 H 2.689672 4.475107 4.399901 9.453280 5.592689 48 H 3.434211 5.700396 5.403239 10.249988 6.530050 21 22 23 24 25 21 C 0.000000 22 C 1.384713 0.000000 23 C 2.410237 1.401877 0.000000 24 C 2.789435 2.427300 1.400988 0.000000 25 C 2.414736 2.789123 2.410109 1.385700 0.000000 26 C 8.022221 9.061212 9.012764 7.904399 6.695784 27 C 8.685691 9.591145 9.342735 8.120474 7.037850 28 C 10.068644 10.974163 10.701426 9.457536 8.399656 29 C 10.831793 11.836800 11.690410 10.501496 9.362490 30 C 10.315739 11.420683 11.437314 10.343288 9.115296 31 C 8.962094 10.091029 10.169193 9.127539 7.867593 32 H 7.894058 8.331469 8.045373 7.275652 6.779551 33 H 9.078981 10.035785 10.083982 9.177279 8.126666 34 H 5.091058 5.985388 5.830589 4.713251 3.518616 35 H 6.796935 8.066479 8.395876 7.541493 6.167475 36 H 2.929645 4.249494 5.271072 5.284867 4.288468 37 H 1.085050 2.132962 3.388589 3.874258 3.403006 38 H 2.146810 1.084584 2.158703 3.409602 3.873678 39 H 3.874131 3.409863 2.157988 1.084704 2.148014 40 H 3.396614 3.873352 3.393724 2.142647 1.084255 41 H 8.236727 9.027652 8.647822 7.373086 6.391563 42 H 11.909235 12.903161 12.727879 11.518453 10.401481 43 H 11.047598 12.204628 12.304268 11.256272 9.995781 44 H 7.077194 8.230452 8.537881 7.761228 6.529325 45 H 5.403409 6.499193 6.792098 6.072343 4.885573 46 H 6.445033 7.435814 7.319402 6.166338 4.933903 47 H 6.786035 7.946510 8.107379 7.147141 5.832904 48 H 7.832979 8.938443 8.942072 7.832689 6.548961 26 27 28 29 30 26 C 0.000000 27 C 1.395102 0.000000 28 C 2.408460 1.385949 0.000000 29 C 2.827310 2.429405 1.385680 0.000000 30 C 2.444310 2.786293 2.381898 1.390818 0.000000 31 C 1.396017 2.380373 2.723129 2.395770 1.385061 32 H 5.623564 5.606044 6.427206 7.194058 7.208570 33 H 3.133688 3.644433 4.052226 4.052186 3.588161 34 H 3.194000 3.611311 4.995800 5.876905 5.632230 35 H 2.763801 4.042812 5.000187 5.056400 4.102030 36 H 7.296424 8.305763 9.593785 10.026311 9.214143 37 H 8.327587 9.132420 10.502281 11.151663 10.511045 38 H 10.040021 10.615653 12.000736 12.833785 12.371434 39 H 8.125927 8.156716 9.439385 10.575887 10.559839 40 H 5.876001 6.101039 7.440535 8.452761 8.297852 41 H 2.147192 1.082851 2.147824 3.404905 3.869054 42 H 3.911250 3.405951 2.148356 1.084134 2.164068 43 H 3.411648 3.870174 3.379740 2.164067 1.084408 44 H 2.740799 3.988623 4.926545 4.983689 4.050281 45 H 3.459650 4.485693 5.710322 6.134557 5.431099 46 H 3.317896 3.650441 4.730322 5.433518 5.214770 47 H 4.003158 4.725385 5.637130 5.955803 5.398872 48 H 2.661693 3.191536 3.926679 4.230819 3.838886 31 32 33 34 35 31 C 0.000000 32 H 6.473026 0.000000 33 H 3.092198 4.161495 0.000000 34 H 4.431202 5.014198 4.956256 0.000000 35 H 2.829902 7.115606 4.768691 3.474312 0.000000 36 H 7.854566 8.745042 8.555593 5.207905 5.205758 37 H 9.134004 8.363932 9.265158 5.621087 6.808749 38 H 11.025791 9.090765 10.879341 7.009930 8.934152 39 H 9.421661 7.316639 9.444657 5.002328 8.080666 40 H 7.109609 6.412360 7.535225 2.731683 5.628144 41 H 3.369078 5.263734 4.204625 3.173493 4.523745 42 H 3.389639 7.975395 4.819541 6.931255 6.063439 43 H 2.135873 8.000003 4.099643 6.552953 4.573531 44 H 2.806701 5.153207 2.684491 3.639101 2.557586 45 H 4.104244 4.595161 3.789992 2.550511 3.019980 46 H 4.239928 7.404736 6.230499 2.648798 3.062421 47 H 4.420377 8.585257 6.815694 3.876570 2.512969 48 H 3.055913 7.873915 5.713377 3.744886 2.475231 36 37 38 39 40 36 H 0.000000 37 H 2.309886 0.000000 38 H 4.709550 2.457143 0.000000 39 H 6.298807 4.958924 4.305134 0.000000 40 H 4.760460 4.299657 4.957919 2.472659 0.000000 41 H 8.200765 8.794503 10.074144 7.307226 5.409105 42 H 11.089321 12.234897 13.905390 11.551320 9.471605 43 H 9.728430 11.159623 13.124010 11.525055 9.220206 44 H 6.038678 7.093781 9.038877 8.273587 6.087176 45 H 4.834828 5.511715 7.319506 6.641522 4.573759 46 H 5.797183 6.875893 8.459612 6.396931 4.058359 47 H 5.362998 6.965092 8.873490 7.570117 5.179714 48 H 6.695431 8.108611 9.926436 8.101226 5.713796 41 42 43 44 45 41 H 0.000000 42 H 4.290344 0.000000 43 H 4.953015 2.521929 0.000000 44 H 4.474659 5.983394 4.529508 0.000000 45 H 4.561753 7.193468 6.082795 1.772536 0.000000 46 H 3.492861 6.388620 6.048995 4.763034 4.405235 47 H 4.896204 6.869891 5.977129 4.905436 4.821408 48 H 3.558255 5.127803 4.534011 4.410785 4.734847 46 47 48 46 H 0.000000 47 H 1.775580 0.000000 48 H 1.775094 1.771089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302136 0.0727245 0.0656941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0686489445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.002982 0.004503 -0.006534 Rot= 1.000000 -0.000197 0.000068 0.000132 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 541 189. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75132307 A.U. after 9 cycles NFock= 9 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 0.000103794 -0.000014105 0.000042572 2 9 -0.000046675 0.000138190 0.000038836 3 9 -0.000089996 0.000032665 0.000046942 4 8 -0.000065621 0.000161213 -0.000160608 5 7 -0.000178219 -0.000272488 -0.000005460 6 7 0.000000415 0.000210868 -0.000147443 7 7 -0.000136257 -0.000052014 0.000199352 8 7 -0.000080130 -0.000207305 0.000146155 9 7 0.000084306 -0.000074033 -0.000181034 10 6 0.000368491 -0.000031840 0.000028055 11 6 -0.000030958 0.000132011 -0.000097555 12 6 0.000030281 0.000202319 0.000033370 13 6 0.000215729 -0.000196492 0.000136776 14 6 0.000022293 -0.000045637 0.000095230 15 6 -0.000066896 -0.000002732 -0.000007116 16 6 -0.000184906 -0.000001049 -0.000030070 17 6 -0.000028243 -0.000043278 0.000117566 18 6 -0.000079005 0.000082234 -0.000035032 19 6 -0.000226281 0.000156895 0.000346524 20 6 -0.000031607 0.000019654 -0.000007305 21 6 0.000025870 -0.000030375 0.000111512 22 6 -0.000132604 0.000051500 0.000032154 23 6 0.000210939 -0.000110795 -0.000214638 24 6 -0.000086608 0.000046019 -0.000073487 25 6 0.000118042 -0.000046142 -0.000046856 26 6 0.000072784 0.000054040 -0.000047168 27 6 -0.000013249 0.000010236 0.000049006 28 6 0.000137548 -0.000048650 -0.000150882 29 6 -0.000034044 0.000036909 0.000041364 30 6 -0.000011060 0.000003784 0.000034476 31 6 0.000077917 -0.000099980 -0.000122919 32 1 0.000019484 0.000002948 0.000020431 33 1 0.000001475 -0.000036222 -0.000017383 34 1 0.000056679 0.000062048 -0.000157130 35 1 0.000030662 -0.000090900 0.000000687 36 1 -0.000018242 -0.000006764 0.000014683 37 1 0.000005657 -0.000009082 0.000020499 38 1 -0.000017590 -0.000001124 0.000021286 39 1 0.000024592 -0.000011471 -0.000027574 40 1 0.000011047 -0.000009037 0.000003443 41 1 -0.000016202 0.000002645 0.000026872 42 1 0.000014646 -0.000005492 -0.000005318 43 1 -0.000009213 0.000000439 0.000007764 44 1 -0.000038026 -0.000000804 -0.000041990 45 1 -0.000057866 0.000032948 -0.000021753 46 1 0.000014821 0.000007968 0.000006219 47 1 0.000027958 0.000019769 0.000005919 48 1 0.000004068 -0.000019492 -0.000028975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368491 RMS 0.000097491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512065 RMS 0.000090884 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= -2.70D-05 DEPred=-3.04D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 3.5676D-01 1.3708D-01 Trust test= 8.88D-01 RLast= 4.57D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00331 0.00601 0.00716 0.00778 Eigenvalues --- 0.01095 0.01177 0.01307 0.01491 0.01646 Eigenvalues --- 0.01712 0.01752 0.01801 0.01958 0.02007 Eigenvalues --- 0.02080 0.02082 0.02141 0.02148 0.02171 Eigenvalues --- 0.02179 0.02183 0.02186 0.02211 0.02213 Eigenvalues --- 0.02219 0.02234 0.02238 0.02251 0.02252 Eigenvalues --- 0.02267 0.02270 0.02283 0.02381 0.02463 Eigenvalues --- 0.02503 0.02531 0.03224 0.04211 0.04511 Eigenvalues --- 0.05040 0.05398 0.05548 0.05625 0.05631 Eigenvalues --- 0.05908 0.06834 0.07318 0.09582 0.12713 Eigenvalues --- 0.15627 0.15867 0.15992 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16045 0.16152 0.16747 Eigenvalues --- 0.18020 0.18764 0.20706 0.21886 0.21976 Eigenvalues --- 0.22361 0.22833 0.23243 0.23531 0.23616 Eigenvalues --- 0.23820 0.24094 0.24543 0.24911 0.24976 Eigenvalues --- 0.24990 0.24999 0.24999 0.25157 0.25401 Eigenvalues --- 0.26191 0.27398 0.28838 0.29189 0.29569 Eigenvalues --- 0.30586 0.31615 0.33484 0.34386 0.34453 Eigenvalues --- 0.34513 0.34576 0.34606 0.34736 0.35328 Eigenvalues --- 0.35419 0.35425 0.35452 0.35481 0.35500 Eigenvalues --- 0.35640 0.35787 0.35856 0.35877 0.35971 Eigenvalues --- 0.37606 0.38752 0.41008 0.41715 0.42452 Eigenvalues --- 0.42987 0.43134 0.44622 0.45503 0.46237 Eigenvalues --- 0.46731 0.46762 0.46999 0.47087 0.47605 Eigenvalues --- 0.47750 0.48115 0.48336 0.49526 0.52233 Eigenvalues --- 0.52438 0.53829 0.54417 0.56715 0.59585 Eigenvalues --- 0.63389 0.64447 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.53077656D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72198 0.12044 2.90201 -0.87599 -0.60889 RFO-DIIS coefs: -0.45657 -0.80298 Iteration 1 RMS(Cart)= 0.00618142 RMS(Int)= 0.00001644 Iteration 2 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27806 0.00004 0.00036 -0.00067 -0.00031 3.27775 R2 3.23726 -0.00002 -0.00014 0.00034 0.00020 3.23746 R3 2.55587 0.00010 -0.00011 0.00036 0.00024 2.55611 R4 2.53826 -0.00011 0.00011 -0.00058 -0.00047 2.53779 R5 2.65099 -0.00020 0.00007 -0.00100 -0.00093 2.65006 R6 1.84767 -0.00018 -0.00019 0.00030 0.00011 1.84778 R7 2.54845 0.00009 0.00016 -0.00013 0.00003 2.54848 R8 2.54043 0.00007 -0.00010 0.00020 0.00010 2.54053 R9 2.73043 0.00001 0.00030 -0.00092 -0.00062 2.72980 R10 2.49592 0.00005 -0.00003 0.00010 0.00006 2.49598 R11 2.56475 -0.00004 0.00012 -0.00024 -0.00012 2.56462 R12 2.49738 0.00009 0.00024 -0.00043 -0.00019 2.49719 R13 2.46481 0.00009 -0.00002 0.00012 0.00011 2.46491 R14 2.60324 0.00005 0.00014 -0.00018 -0.00004 2.60320 R15 2.19676 -0.00002 0.00010 -0.00022 -0.00013 2.19664 R16 2.04446 0.00003 0.00005 -0.00000 0.00004 2.04450 R17 2.04309 -0.00000 -0.00005 0.00012 0.00007 2.04316 R18 2.93332 0.00012 0.00026 -0.00054 -0.00028 2.93304 R19 2.06204 0.00004 -0.00014 0.00024 0.00009 2.06213 R20 2.06234 -0.00002 -0.00015 0.00031 0.00016 2.06250 R21 2.95446 0.00044 0.00033 -0.00100 -0.00068 2.95378 R22 2.87859 0.00012 0.00009 -0.00011 -0.00002 2.87856 R23 2.89686 0.00001 -0.00005 -0.00005 -0.00011 2.89676 R24 2.84068 0.00032 0.00024 -0.00014 0.00010 2.84078 R25 2.06660 -0.00008 -0.00015 0.00028 0.00013 2.06673 R26 2.06452 0.00001 0.00002 -0.00001 0.00001 2.06453 R27 2.06542 -0.00003 -0.00010 0.00011 0.00001 2.06542 R28 2.06494 0.00002 0.00005 0.00002 0.00007 2.06501 R29 2.59086 -0.00005 -0.00002 -0.00004 -0.00006 2.59079 R30 2.04206 0.00002 0.00005 -0.00005 0.00000 2.04206 R31 2.77553 -0.00001 0.00002 -0.00011 -0.00009 2.77544 R32 2.70003 -0.00003 -0.00023 0.00037 0.00014 2.70016 R33 2.64996 0.00009 0.00022 -0.00032 -0.00010 2.64986 R34 2.64879 0.00009 0.00032 -0.00044 -0.00012 2.64867 R35 2.61673 -0.00010 -0.00007 -0.00006 -0.00014 2.61659 R36 2.05045 0.00000 -0.00005 0.00011 0.00006 2.05051 R37 2.64916 0.00011 0.00026 -0.00031 -0.00005 2.64912 R38 2.04957 0.00002 0.00001 0.00004 0.00005 2.04962 R39 2.64748 0.00006 0.00018 -0.00024 -0.00006 2.64742 R40 2.61859 -0.00008 -0.00011 0.00005 -0.00006 2.61853 R41 2.04979 0.00004 0.00004 0.00001 0.00005 2.04984 R42 2.04895 -0.00000 -0.00001 0.00005 0.00004 2.04898 R43 2.63636 -0.00000 0.00012 -0.00024 -0.00012 2.63624 R44 2.63809 0.00004 -0.00006 0.00011 0.00005 2.63814 R45 2.61906 0.00007 0.00003 0.00010 0.00012 2.61919 R46 2.04629 -0.00000 0.00002 -0.00002 0.00000 2.04629 R47 2.61856 0.00001 0.00010 -0.00011 -0.00000 2.61855 R48 2.62827 -0.00001 -0.00009 0.00016 0.00007 2.62833 R49 2.04872 0.00001 0.00004 -0.00006 -0.00002 2.04870 R50 2.61739 -0.00004 0.00005 -0.00017 -0.00011 2.61727 R51 2.04923 0.00000 -0.00002 0.00005 0.00003 2.04927 A1 1.56464 0.00017 0.00012 0.00011 0.00024 1.56489 A2 1.85473 0.00005 -0.00061 -0.00125 -0.00186 1.85287 A3 1.91425 -0.00015 -0.00015 -0.00022 -0.00037 1.91388 A4 2.11069 0.00016 -0.00027 0.00096 0.00068 2.11138 A5 2.25752 -0.00001 0.00040 -0.00065 -0.00026 2.25726 A6 1.78739 0.00023 0.00037 0.00028 0.00065 1.78804 A7 1.78421 0.00018 0.00024 0.00039 0.00064 1.78485 A8 1.95995 0.00007 -0.00012 0.00032 0.00020 1.96016 A9 2.01060 -0.00022 -0.00041 -0.00039 -0.00080 2.00981 A10 2.12138 0.00011 0.00020 0.00019 0.00039 2.12177 A11 2.15118 0.00012 0.00020 0.00019 0.00039 2.15157 A12 1.92832 -0.00003 -0.00005 -0.00006 -0.00013 1.92819 A13 2.14586 -0.00000 -0.00017 0.00012 -0.00007 2.14579 A14 2.20894 0.00003 0.00026 -0.00004 0.00021 2.20915 A15 1.96569 0.00003 -0.00032 0.00006 -0.00027 1.96542 A16 1.89946 -0.00001 0.00040 -0.00028 0.00013 1.89959 A17 1.85799 0.00002 0.00002 0.00040 0.00043 1.85842 A18 1.93007 -0.00003 0.00022 -0.00076 -0.00055 1.92952 A19 1.91251 -0.00001 -0.00001 0.00021 0.00020 1.91271 A20 1.89565 -0.00001 -0.00033 0.00043 0.00011 1.89575 A21 1.91650 0.00008 0.00019 0.00030 0.00047 1.91697 A22 1.92639 0.00012 -0.00025 -0.00061 -0.00088 1.92551 A23 1.87277 -0.00016 -0.00019 0.00025 0.00006 1.87283 A24 1.90741 -0.00003 0.00010 -0.00013 -0.00004 1.90737 A25 1.91422 -0.00006 -0.00010 0.00020 0.00011 1.91432 A26 1.92635 0.00004 0.00029 0.00001 0.00030 1.92664 A27 1.94637 -0.00015 -0.00024 -0.00036 -0.00062 1.94575 A28 1.92621 0.00051 0.00010 -0.00106 -0.00097 1.92523 A29 1.88507 -0.00013 0.00031 -0.00003 0.00028 1.88535 A30 1.91084 -0.00020 0.00053 -0.00042 0.00006 1.91090 A31 1.90343 0.00011 -0.00025 0.00078 0.00052 1.90395 A32 1.89082 -0.00014 -0.00039 0.00117 0.00078 1.89161 A33 1.92393 -0.00003 0.00014 -0.00084 -0.00070 1.92322 A34 1.92624 -0.00001 -0.00022 0.00061 0.00039 1.92664 A35 1.93052 0.00005 0.00001 0.00010 0.00010 1.93062 A36 1.89668 0.00001 0.00003 0.00011 0.00015 1.89683 A37 1.89624 -0.00001 0.00016 -0.00030 -0.00016 1.89608 A38 1.88937 -0.00001 -0.00010 0.00034 0.00023 1.88960 A39 1.98259 -0.00020 -0.00008 -0.00013 -0.00025 1.98235 A40 2.14306 -0.00015 -0.00048 0.00153 0.00099 2.14406 A41 2.15722 0.00034 0.00071 -0.00138 -0.00072 2.15650 A42 1.92790 -0.00012 -0.00015 -0.00006 -0.00021 1.92769 A43 2.10636 0.00006 0.00011 0.00003 0.00015 2.10651 A44 2.24867 0.00007 0.00004 0.00002 0.00006 2.24873 A45 1.98959 0.00008 0.00026 -0.00024 0.00001 1.98960 A46 2.08887 -0.00006 -0.00009 0.00010 0.00001 2.08888 A47 2.20465 -0.00003 -0.00016 0.00015 -0.00001 2.20464 A48 2.11463 0.00001 -0.00006 -0.00007 -0.00013 2.11450 A49 2.09337 -0.00005 -0.00012 0.00023 0.00012 2.09349 A50 2.07518 0.00004 0.00018 -0.00016 0.00001 2.07519 A51 2.10846 -0.00001 -0.00011 0.00016 0.00004 2.10850 A52 2.09842 0.00003 0.00019 -0.00030 -0.00011 2.09831 A53 2.07615 -0.00002 -0.00007 0.00013 0.00006 2.07621 A54 2.09005 -0.00002 -0.00017 0.00025 0.00008 2.09013 A55 2.09948 -0.00000 -0.00017 0.00034 0.00017 2.09965 A56 2.09362 0.00003 0.00034 -0.00059 -0.00025 2.09337 A57 2.09381 -0.00010 -0.00018 0.00003 -0.00015 2.09366 A58 2.09505 0.00007 -0.00020 0.00059 0.00039 2.09544 A59 2.09432 0.00003 0.00038 -0.00061 -0.00024 2.09408 A60 2.08975 -0.00000 -0.00028 0.00053 0.00025 2.09000 A61 2.09360 0.00002 0.00034 -0.00060 -0.00027 2.09333 A62 2.09984 -0.00001 -0.00006 0.00008 0.00002 2.09985 A63 2.10858 -0.00003 0.00001 -0.00016 -0.00015 2.10843 A64 2.08298 0.00003 0.00012 -0.00007 0.00005 2.08303 A65 2.09160 -0.00000 -0.00013 0.00023 0.00010 2.09169 A66 2.10022 -0.00007 0.00017 -0.00025 -0.00009 2.10013 A67 2.14006 0.00010 0.00000 -0.00004 -0.00006 2.14000 A68 2.04279 -0.00003 -0.00012 0.00028 0.00015 2.04294 A69 2.09439 0.00002 0.00007 -0.00010 -0.00003 2.09436 A70 2.08710 -0.00004 0.00007 -0.00039 -0.00034 2.08676 A71 2.10170 0.00002 -0.00012 0.00050 0.00037 2.10207 A72 2.06967 0.00003 -0.00002 0.00023 0.00020 2.06987 A73 2.07632 0.00001 0.00009 -0.00015 -0.00007 2.07625 A74 2.13719 -0.00004 -0.00006 -0.00008 -0.00013 2.13706 A75 2.06225 0.00002 0.00004 0.00010 0.00013 2.06239 A76 2.10122 -0.00002 0.00001 -0.00024 -0.00023 2.10099 A77 2.11972 0.00001 -0.00004 0.00014 0.00009 2.11981 A78 2.08262 0.00001 -0.00004 0.00001 -0.00003 2.08259 A79 2.11933 0.00001 -0.00004 0.00016 0.00012 2.11945 A80 2.08124 -0.00002 0.00008 -0.00017 -0.00009 2.08115 A81 2.08254 0.00006 -0.00007 0.00004 -0.00003 2.08251 A82 2.05352 -0.00008 -0.00005 0.00017 0.00012 2.05364 A83 2.14712 0.00002 0.00013 -0.00021 -0.00008 2.14704 A84 3.13638 0.00045 0.00144 0.01314 0.01458 3.15095 A85 3.14062 0.00009 0.00050 0.00424 0.00474 3.14536 D1 0.00109 0.00001 0.00008 0.00117 0.00125 0.00234 D2 3.11679 -0.00003 0.00036 0.00220 0.00254 3.11933 D3 0.00662 -0.00001 0.00009 -0.00096 -0.00088 0.00574 D4 -3.11299 0.00001 -0.00008 -0.00038 -0.00046 -3.11345 D5 1.27310 0.00007 -0.00055 0.00046 -0.00009 1.27301 D6 -0.83085 -0.00002 -0.00060 0.00082 0.00023 -0.83063 D7 -2.93060 -0.00004 -0.00067 0.00102 0.00034 -2.93026 D8 0.00330 -0.00002 0.00003 -0.00054 -0.00052 0.00278 D9 3.10783 0.00000 -0.00088 0.00167 0.00082 3.10865 D10 -0.00371 -0.00002 -0.00026 -0.00018 -0.00044 -0.00415 D11 -3.13376 -0.00000 0.00058 -0.00169 -0.00112 -3.13488 D12 -3.10419 -0.00005 0.00071 -0.00268 -0.00195 -3.10614 D13 0.04894 -0.00003 0.00154 -0.00419 -0.00264 0.04631 D14 -1.56967 0.00000 -0.00078 0.00078 -0.00001 -1.56967 D15 2.56682 0.00002 -0.00112 0.00191 0.00078 2.56761 D16 0.52663 0.00002 -0.00097 0.00134 0.00037 0.52700 D17 1.52679 0.00003 -0.00187 0.00350 0.00163 1.52842 D18 -0.61990 0.00005 -0.00221 0.00463 0.00242 -0.61748 D19 -2.66010 0.00005 -0.00206 0.00406 0.00200 -2.65809 D20 -0.00195 0.00006 0.00022 0.00112 0.00134 -0.00061 D21 3.13305 -0.00001 -0.00017 -0.00019 -0.00035 3.13270 D22 -0.00017 -0.00007 -0.00037 -0.00122 -0.00160 -0.00177 D23 -3.13505 0.00000 0.00003 0.00010 0.00013 -3.13492 D24 0.00231 0.00005 0.00037 0.00079 0.00116 0.00347 D25 3.13184 0.00003 -0.00050 0.00238 0.00187 3.13372 D26 -0.00854 -0.00001 -0.00022 -0.00104 -0.00125 -0.00979 D27 -3.12400 0.00003 -0.00042 -0.00213 -0.00258 -3.12659 D28 0.01396 0.00001 0.00029 0.00029 0.00056 0.01452 D29 -3.14038 -0.00001 0.00008 0.00117 0.00125 -3.13913 D30 0.92351 -0.00010 0.00048 0.00118 0.00166 0.92516 D31 3.03890 0.00008 0.00031 0.00052 0.00083 3.03974 D32 -1.13036 0.00008 0.00066 0.00058 0.00124 -1.12913 D33 3.05299 -0.00011 0.00093 0.00031 0.00124 3.05423 D34 -1.11479 0.00007 0.00076 -0.00035 0.00042 -1.11438 D35 0.99912 0.00007 0.00112 -0.00029 0.00082 0.99994 D36 -1.14106 -0.00014 0.00066 0.00050 0.00115 -1.13990 D37 0.97434 0.00004 0.00049 -0.00016 0.00033 0.97467 D38 3.08826 0.00004 0.00084 -0.00010 0.00074 3.08899 D39 -1.05771 0.00010 0.00211 0.00123 0.00334 -1.05437 D40 1.07023 0.00009 0.00260 -0.00029 0.00233 1.07255 D41 3.13427 0.00014 0.00238 0.00050 0.00289 3.13716 D42 3.11609 -0.00006 0.00202 0.00133 0.00334 3.11943 D43 -1.03916 -0.00006 0.00251 -0.00019 0.00233 -1.03683 D44 1.02489 -0.00002 0.00229 0.00060 0.00289 1.02777 D45 1.00956 0.00001 0.00190 0.00116 0.00305 1.01261 D46 3.13750 0.00000 0.00239 -0.00036 0.00204 3.13953 D47 -1.08164 0.00005 0.00217 0.00043 0.00260 -1.07904 D48 -0.01506 0.00008 0.00035 -0.00150 -0.00114 -0.01621 D49 -3.14052 0.00009 -0.00020 -0.00069 -0.00090 -3.14141 D50 2.06590 0.00005 0.00040 -0.00089 -0.00048 2.06541 D51 -1.05956 0.00006 -0.00016 -0.00007 -0.00023 -1.05979 D52 -2.11483 -0.00000 0.00063 -0.00092 -0.00028 -2.11511 D53 1.04290 0.00001 0.00008 -0.00010 -0.00003 1.04287 D54 1.00612 0.00020 0.00073 -0.00244 -0.00170 1.00442 D55 3.10141 0.00019 0.00075 -0.00245 -0.00172 3.09970 D56 -1.09136 0.00020 0.00047 -0.00157 -0.00111 -1.09247 D57 -1.13067 -0.00021 0.00045 -0.00056 -0.00010 -1.13077 D58 0.96462 -0.00022 0.00046 -0.00058 -0.00011 0.96451 D59 3.05503 -0.00021 0.00019 0.00030 0.00050 3.05553 D60 3.08645 0.00001 0.00080 -0.00219 -0.00139 3.08506 D61 -1.10145 0.00000 0.00081 -0.00221 -0.00141 -1.10286 D62 0.98896 0.00002 0.00054 -0.00133 -0.00080 0.98816 D63 2.38168 -0.00003 0.00128 -0.00048 0.00079 2.38247 D64 -0.78839 -0.00008 0.00156 0.00067 0.00222 -0.78617 D65 -1.75273 -0.00001 0.00133 -0.00192 -0.00059 -1.75332 D66 1.36038 -0.00006 0.00160 -0.00077 0.00084 1.36122 D67 0.32116 -0.00008 0.00107 -0.00053 0.00054 0.32170 D68 -2.84891 -0.00013 0.00135 0.00062 0.00197 -2.84694 D69 -0.01287 0.00000 -0.00022 0.00060 0.00038 -0.01248 D70 -3.14072 0.00003 -0.00000 -0.00035 -0.00036 -3.14108 D71 3.10446 -0.00001 -0.00004 -0.00004 -0.00008 3.10438 D72 -0.02340 0.00001 0.00017 -0.00099 -0.00082 -0.02422 D73 2.86499 0.00003 -0.00009 -0.00040 -0.00049 2.86450 D74 -0.27709 0.00001 -0.00009 -0.00013 -0.00022 -0.27732 D75 -0.29105 -0.00000 -0.00031 0.00059 0.00029 -0.29076 D76 2.85006 -0.00001 -0.00031 0.00086 0.00055 2.85061 D77 3.13117 -0.00001 -0.00005 0.00028 0.00023 3.13140 D78 -0.02934 -0.00001 0.00016 -0.00026 -0.00009 -0.02943 D79 -0.00993 -0.00000 -0.00005 0.00001 -0.00004 -0.00997 D80 3.11274 0.00000 0.00017 -0.00052 -0.00036 3.11238 D81 -3.13427 0.00001 0.00002 -0.00028 -0.00026 -3.13453 D82 -0.00142 0.00001 -0.00008 -0.00008 -0.00016 -0.00158 D83 0.00684 -0.00000 0.00002 -0.00001 0.00001 0.00685 D84 3.13970 -0.00000 -0.00008 0.00019 0.00010 3.13980 D85 0.00628 0.00000 0.00007 0.00000 0.00007 0.00636 D86 3.13824 0.00000 0.00013 -0.00023 -0.00010 3.13814 D87 -3.11663 -0.00000 -0.00015 0.00054 0.00039 -3.11624 D88 0.01533 -0.00000 -0.00009 0.00031 0.00022 0.01555 D89 3.13836 0.00000 0.00000 -0.00017 -0.00016 3.13820 D90 0.00056 -0.00000 -0.00006 -0.00002 -0.00007 0.00049 D91 0.00637 0.00000 -0.00005 0.00006 0.00001 0.00638 D92 -3.13143 -0.00000 -0.00010 0.00021 0.00010 -3.13133 D93 -3.14140 -0.00000 -0.00004 0.00017 0.00013 -3.14127 D94 0.00385 -0.00000 0.00008 -0.00011 -0.00003 0.00382 D95 -0.00360 0.00000 0.00002 0.00002 0.00004 -0.00357 D96 -3.14154 0.00000 0.00014 -0.00026 -0.00012 3.14153 D97 -0.00016 0.00000 -0.00001 -0.00000 -0.00001 -0.00017 D98 -3.13297 0.00000 0.00010 -0.00020 -0.00010 -3.13307 D99 3.13776 -0.00000 -0.00013 0.00028 0.00015 3.13791 D100 0.00495 0.00000 -0.00002 0.00008 0.00006 0.00500 D101 -3.12584 -0.00000 -0.00017 0.00026 0.00008 -3.12577 D102 0.01574 0.00001 0.00009 -0.00045 -0.00036 0.01538 D103 0.00048 -0.00002 0.00036 -0.00051 -0.00016 0.00033 D104 -3.14112 -0.00001 0.00062 -0.00122 -0.00059 3.14147 D105 -0.01381 0.00006 0.00044 -0.00091 -0.00047 -0.01428 D106 3.12618 -0.00001 0.00004 -0.00011 -0.00008 3.12610 D107 -3.13976 0.00007 -0.00012 -0.00012 -0.00023 -3.13999 D108 0.00023 0.00000 -0.00052 0.00068 0.00016 0.00039 D109 3.14065 0.00001 -0.00011 0.00011 -0.00000 3.14064 D110 -0.00086 0.00002 -0.00000 0.00019 0.00018 -0.00067 D111 -0.00094 -0.00000 -0.00040 0.00083 0.00044 -0.00050 D112 3.14075 0.00001 -0.00029 0.00091 0.00063 3.14137 D113 -3.14102 0.00000 -0.00010 0.00008 -0.00001 -3.14103 D114 0.00057 -0.00000 0.00004 0.00007 0.00012 0.00070 D115 0.00048 -0.00000 -0.00021 0.00000 -0.00020 0.00029 D116 -3.14111 -0.00001 -0.00006 -0.00001 -0.00006 -3.14117 D117 0.00023 -0.00001 0.00005 0.00014 0.00019 0.00042 D118 -3.14057 -0.00002 0.00007 0.00019 0.00025 -3.14032 D119 -3.14136 -0.00000 -0.00011 0.00015 0.00005 -3.14131 D120 0.00102 -0.00001 -0.00009 0.00020 0.00012 0.00114 D121 3.13942 -0.00006 -0.00008 0.00028 0.00020 3.13962 D122 -0.00059 0.00001 0.00032 -0.00050 -0.00018 -0.00077 D123 -0.00295 -0.00005 -0.00010 0.00024 0.00014 -0.00281 D124 3.14023 0.00002 0.00030 -0.00055 -0.00024 3.13998 Item Value Threshold Converged? Maximum Force 0.000512 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.024163 0.000006 NO RMS Displacement 0.006188 0.000004 NO Predicted change in Energy=-3.410048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978597 7.945114 6.681646 2 9 0 -1.996849 10.818523 2.805389 3 9 0 2.385685 9.371225 -0.033560 4 8 0 1.068384 8.409657 4.473494 5 7 0 1.117990 11.180238 5.103055 6 7 0 2.120131 10.900212 5.960964 7 7 0 2.715245 12.581388 4.571829 8 7 0 -0.495793 7.382734 6.483037 9 7 0 3.790847 4.265823 11.967197 10 6 0 3.051706 11.765276 5.602645 11 6 0 1.489999 12.178969 4.283585 12 6 0 -0.110455 10.420430 5.121403 13 6 0 -0.062587 9.185866 4.181952 14 6 0 -1.364217 8.341619 4.372239 15 6 0 -1.383808 7.122921 3.442631 16 6 0 -1.486355 7.885662 5.799484 17 6 0 -2.192738 7.253332 8.037698 18 6 0 -0.869623 7.025703 7.759921 19 6 0 2.996262 4.739344 11.263202 20 6 0 0.123209 6.443992 8.672599 21 6 0 -0.113878 6.373426 10.052854 22 6 0 0.822011 5.812634 10.905411 23 6 0 2.025668 5.315166 10.386830 24 6 0 2.277904 5.387198 9.010653 25 6 0 1.332293 5.947266 8.166722 26 6 0 0.064513 9.646433 2.735551 27 6 0 1.181056 9.290856 1.978565 28 6 0 1.298661 9.729351 0.669013 29 6 0 0.337940 10.521637 0.061230 30 6 0 -0.780786 10.883313 0.804272 31 6 0 -0.896506 10.445070 2.113004 32 1 0 4.006113 11.812438 6.109993 33 1 0 0.844831 12.579123 3.513770 34 1 0 0.881418 7.964970 5.324020 35 1 0 -2.219866 8.982095 4.140383 36 1 0 -2.742406 7.036310 8.942402 37 1 0 -1.030723 6.776001 10.470868 38 1 0 0.631494 5.765190 11.972103 39 1 0 3.209534 5.002105 8.610142 40 1 0 1.522481 5.996626 7.100399 41 1 0 1.951769 8.672356 2.421316 42 1 0 0.463911 10.845452 -0.965707 43 1 0 -1.565451 11.500683 0.381030 44 1 0 -0.936191 11.078923 4.846929 45 1 0 -0.255281 10.090835 6.151747 46 1 0 -0.504468 6.499285 3.619834 47 1 0 -2.279992 6.522977 3.620155 48 1 0 -1.383842 7.437263 2.396066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923990 0.000000 3 F 8.712251 5.418571 0.000000 4 O 4.633551 4.240385 4.793061 0.000000 5 N 5.453440 3.887458 5.591457 2.841641 0.000000 6 N 5.937088 5.187856 6.192144 3.085709 1.348595 7 N 7.639778 5.332151 5.623465 4.486107 2.190124 8 N 2.553436 5.251943 7.397503 2.745811 4.350825 9 N 9.343426 12.663887 13.117080 8.985475 10.102958 10 C 7.219587 5.848837 6.159698 4.058168 2.081134 11 C 6.606405 4.024175 5.227181 3.797570 1.344391 12 C 4.097291 3.013450 5.822816 2.419225 1.444549 13 C 4.036217 2.881296 4.878416 1.402352 2.493935 14 C 2.845489 2.998382 5.876472 2.435658 3.840990 15 C 3.702779 3.799918 5.598916 2.954930 5.047556 16 C 1.734512 4.222189 7.157094 2.925664 4.256977 17 C 1.713189 6.334510 9.518017 4.967450 5.915543 18 C 2.540820 6.340624 8.765664 4.058547 5.316926 19 C 8.183310 11.550852 12.224728 7.955378 9.108262 20 C 3.979757 7.619405 9.459636 4.731773 6.013590 21 C 4.694876 8.708055 10.815284 6.055844 7.008813 22 C 6.068961 9.930522 11.609037 6.940806 7.909875 23 C 6.759266 10.195382 11.187750 6.742389 7.946145 24 C 6.292696 9.288601 9.883415 5.584265 7.083363 25 C 4.978014 7.972216 8.948618 4.446679 6.067617 26 C 5.265613 2.372317 3.623749 2.357503 3.011220 27 C 6.421270 3.621669 2.346538 2.648373 3.651873 28 C 7.591456 4.075633 1.342939 4.033447 4.668880 29 C 7.840141 3.615217 2.350679 4.945916 5.144146 30 C 6.928702 2.342536 3.607619 4.795998 4.708827 31 C 5.608688 1.352635 4.066160 3.684510 3.679548 32 H 8.004321 6.924148 6.806508 4.784067 3.123276 33 H 6.791766 3.417113 5.024777 4.284330 2.134788 34 H 4.091853 4.771864 5.739689 0.977802 3.231523 35 H 2.847634 2.281319 6.227706 3.354286 4.110943 36 H 2.448005 7.247339 10.597974 6.031529 6.842177 37 H 4.418058 8.719802 11.346808 6.560760 7.268266 38 H 6.765631 10.792266 12.657671 7.963242 8.760323 39 H 7.118523 9.727913 9.720160 5.771290 7.405642 40 H 4.922567 7.354148 7.938917 3.595769 5.569814 41 H 6.556509 4.510558 2.589038 2.249626 3.765153 42 H 8.873829 4.503025 2.595277 5.990275 6.113082 43 H 7.371352 2.555184 4.507544 5.765396 5.440686 44 H 4.166337 2.315316 6.145752 3.358981 2.072565 45 H 3.507330 3.841966 6.763917 2.719371 2.042652 46 H 4.193618 4.641804 5.472506 2.617655 5.171425 47 H 3.447209 4.381293 6.575006 3.936924 5.952760 48 H 4.600800 3.460671 4.883915 3.357778 5.253267 6 7 8 9 10 6 N 0.000000 7 N 2.260578 0.000000 8 N 4.414551 6.402303 0.000000 9 N 9.103914 11.180207 7.626692 0.000000 10 C 1.320818 1.357140 5.706707 9.863856 0.000000 11 C 2.201338 1.321458 5.637804 11.267196 2.085664 12 C 2.431166 3.599493 3.351138 9.998212 3.469794 13 C 3.296684 4.404307 2.955324 9.983277 4.286088 14 C 4.605554 5.887061 2.475699 10.043416 5.721512 15 C 5.734764 6.918973 3.178071 10.373441 6.774283 16 C 4.703225 6.419534 1.304375 8.887789 5.973621 17 C 6.017757 8.030488 2.305069 7.756898 7.334257 18 C 5.214086 7.340357 1.377554 6.858432 6.518758 19 C 8.175428 10.312667 6.483204 1.162410 9.022677 20 C 5.585567 7.823209 2.461419 5.389839 6.805643 21 C 6.498165 8.751250 3.729365 4.832554 7.674460 22 C 7.212220 9.461217 4.874343 3.511979 8.277971 23 C 7.126706 9.332081 5.086472 2.591243 8.095992 24 C 6.302286 8.464679 4.250224 3.505372 7.272768 25 C 5.478844 7.671205 2.870063 4.828597 6.586358 26 C 4.025024 4.360305 4.413833 11.316353 4.651135 27 C 4.396748 4.461654 5.171365 11.481931 4.770330 28 C 5.481832 5.037142 6.521468 12.794925 5.617730 29 C 6.174657 5.499059 7.196348 13.885599 6.294319 30 C 5.916678 5.412963 6.677098 13.758703 6.204050 31 C 4.910606 4.863581 5.351230 12.540315 5.432212 32 H 2.100308 2.150250 6.326815 9.555343 1.081905 33 H 3.230153 2.148939 6.133210 12.216808 3.145798 34 H 3.248962 5.023945 1.891832 8.141270 4.385215 35 H 5.082250 6.123429 3.319399 10.937592 6.137897 36 H 6.889338 8.923887 3.348994 7.714168 8.190777 37 H 6.875771 9.084793 4.069039 5.638044 8.078285 38 H 8.044767 10.274563 5.832416 3.497090 9.079012 39 H 6.556875 8.602199 4.890952 3.485665 7.403406 40 H 5.069581 7.153702 2.525047 5.641533 6.152977 41 H 4.185785 4.526381 4.914393 10.673499 4.571309 42 H 7.122138 6.224651 8.270141 14.886909 7.119411 43 H 6.714145 6.087288 7.438828 14.672164 6.975200 44 H 3.257931 3.958038 4.066031 10.929842 4.116493 45 H 2.516758 4.186051 2.738870 9.171771 3.747190 46 H 5.633610 6.947289 2.996412 9.649692 6.656468 47 H 6.633299 7.909641 3.481184 10.565176 7.735565 48 H 6.080982 6.928093 4.182695 11.333225 6.977674 11 12 13 14 15 11 C 0.000000 12 C 2.521082 0.000000 13 C 3.373355 1.552097 0.000000 14 C 4.783270 2.540595 1.563074 0.000000 15 C 5.876189 3.913217 2.558899 1.532899 0.000000 16 C 5.439588 2.962759 2.516754 1.503277 2.479323 17 C 7.205403 4.782384 4.810302 3.912341 4.667549 18 C 6.648976 4.366038 4.256697 3.667786 4.348888 19 C 10.311737 8.924580 8.903495 8.914905 9.275116 20 C 7.349934 5.336446 5.264818 4.930165 5.484943 21 C 8.340338 6.379457 6.509988 6.140564 6.772703 22 C 9.210050 7.453592 7.574042 7.338781 7.891487 23 C 9.200453 7.638813 7.605500 7.538305 7.944456 24 C 8.312288 6.794405 6.574506 6.596100 6.886489 25 C 7.344233 5.600418 5.320960 5.234711 5.574621 26 C 3.292744 2.514354 1.523271 2.534276 2.994280 27 C 3.708067 3.580694 2.532309 3.620654 3.663599 28 C 4.370626 4.720908 3.806457 4.767662 4.656402 29 C 4.679986 5.081009 4.350295 5.121974 5.094072 30 C 4.352104 4.393315 3.847838 4.419387 4.633047 31 C 3.662409 3.109493 2.561555 3.122083 3.611378 32 H 3.130646 4.456582 5.212537 6.626222 7.626115 33 H 1.081193 2.856048 3.575481 4.855234 5.894237 34 H 4.382998 2.655965 1.919909 2.467920 3.062665 35 H 4.899348 2.735109 2.167280 1.093664 2.154618 36 H 8.128024 5.742776 5.870596 4.948700 5.665754 37 H 8.592356 6.538007 6.804057 6.305209 7.045646 38 H 10.049225 8.315879 8.536347 8.269147 8.868865 39 H 8.554722 7.249266 6.915164 7.073285 7.231860 40 H 6.793885 5.113995 4.604457 4.612469 4.805654 41 H 3.997201 3.820863 2.724182 3.861509 3.817055 42 H 5.512367 6.128903 5.434135 6.172917 6.058445 43 H 5.002577 5.074948 4.697232 5.094107 5.345204 44 H 2.722840 1.091233 2.188388 2.810937 4.221654 45 H 3.300960 1.091429 2.176279 2.730594 4.173895 46 H 6.056177 4.217265 2.780099 2.167827 1.092502 47 H 6.829584 4.706461 3.510481 2.170652 1.092975 48 H 5.857087 4.236539 2.827139 2.173362 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430725 0.000000 18 C 2.227825 1.370988 0.000000 19 C 7.735981 6.606794 5.696093 0.000000 20 C 3.594983 2.534115 1.468702 4.227467 0.000000 21 C 4.718232 3.026012 2.500831 3.715930 1.402246 22 C 5.974655 4.403192 3.771905 2.450986 2.423301 23 C 6.323409 5.202869 4.267235 1.428864 2.798604 24 C 5.542886 4.941228 3.762440 2.451475 2.423593 25 C 4.160045 3.761422 2.485346 3.716996 1.401618 26 C 3.859170 6.239783 5.743269 10.266232 6.745934 27 C 4.867142 7.228215 6.539135 10.498367 7.350766 28 C 6.121865 8.521623 7.892538 11.832957 8.731132 29 C 6.572973 8.983886 8.541055 12.883547 9.530424 30 C 5.868209 8.215402 7.954250 12.704474 9.079392 31 C 4.526436 6.853424 6.601551 11.464514 7.750919 32 H 6.758934 7.932670 7.029075 8.809314 7.103809 33 H 5.717297 7.619502 7.197890 11.231406 8.048235 34 H 2.416341 4.161841 3.143562 7.081745 3.755162 35 H 2.119627 4.263616 4.330321 9.795074 5.698504 36 H 3.489556 1.080612 2.214879 6.602611 2.938602 37 H 4.822943 2.738328 2.727185 4.581744 2.162305 38 H 6.861700 5.066596 4.645936 2.673393 3.406737 39 H 6.185958 5.880498 4.632207 2.674557 3.407101 40 H 3.783376 4.032455 2.686286 4.591484 2.151723 41 H 4.883810 7.122803 6.258788 9.733370 6.883878 42 H 7.637519 10.050991 9.617972 13.901208 10.601221 43 H 6.514159 8.778272 8.657809 13.599507 9.857577 44 H 3.377418 5.137613 4.991848 9.839868 6.102513 45 H 2.549984 3.919436 3.515490 8.083190 4.449429 46 H 2.763515 4.789192 4.189364 8.589154 5.091902 47 H 2.690026 4.478361 4.402220 9.457080 5.595427 48 H 3.434359 5.702294 5.404142 10.251350 6.530900 21 22 23 24 25 21 C 0.000000 22 C 1.384641 0.000000 23 C 2.410209 1.401852 0.000000 24 C 2.789167 2.427082 1.400954 0.000000 25 C 2.414646 2.789073 2.410228 1.385668 0.000000 26 C 8.017938 9.056403 9.008223 7.900449 6.692438 27 C 8.682304 9.587258 9.339079 8.117382 7.035322 28 C 10.065485 10.970493 10.698109 9.454955 8.397675 29 C 10.827944 11.832384 11.686479 10.498481 9.360161 30 C 10.311165 11.415505 11.432666 10.339611 9.112373 31 C 8.957233 10.085593 10.164212 9.123405 7.864178 32 H 7.880567 8.314577 8.026707 7.258391 6.766069 33 H 9.065838 10.021090 10.069677 9.164780 8.115979 34 H 5.087780 5.982308 5.827762 4.710239 3.515021 35 H 6.796886 8.066232 8.395774 7.541402 6.167611 36 H 2.929450 4.249219 5.270981 5.284671 4.288457 37 H 1.085084 2.132963 3.388603 3.874018 3.402901 38 H 2.146869 1.084611 2.158549 3.409359 3.873654 39 H 3.873888 3.409616 2.157815 1.084730 2.148019 40 H 3.396564 3.873323 3.393850 2.142695 1.084276 41 H 8.233611 9.024092 8.644397 7.370074 6.389019 42 H 11.905526 12.898874 12.724121 11.515680 10.399403 43 H 11.042645 12.199036 12.299300 11.252399 9.992716 44 H 7.065377 8.217681 8.525491 7.750015 6.519275 45 H 5.390525 6.485436 6.778323 6.059255 4.873364 46 H 6.446095 7.437114 7.320926 6.167598 4.934836 47 H 6.789259 7.949966 8.110820 7.149957 5.835351 48 H 7.833963 8.939472 8.943174 7.833512 6.549653 26 27 28 29 30 26 C 0.000000 27 C 1.395038 0.000000 28 C 2.408438 1.386014 0.000000 29 C 2.827143 2.429371 1.385677 0.000000 30 C 2.444226 2.786343 2.382021 1.390853 0.000000 31 C 1.396046 2.380451 2.723255 2.395725 1.385000 32 H 5.622691 5.604286 6.424470 7.190911 7.206133 33 H 3.132921 3.644530 4.052135 4.050953 3.586054 34 H 3.192933 3.611069 4.995620 5.876127 5.630965 35 H 2.762840 4.041665 4.998883 5.054904 4.100636 36 H 7.294967 8.304911 9.593313 10.025530 9.212846 37 H 8.323104 9.128837 10.498794 11.147358 10.505977 38 H 10.034910 10.611463 11.996647 12.828830 12.365685 39 H 8.122300 8.153889 9.437151 10.573324 10.556650 40 H 5.873556 6.099320 7.439493 8.451554 8.296141 41 H 2.146930 1.082853 2.148105 3.405039 3.869112 42 H 3.911071 3.405849 2.148208 1.084124 2.164147 43 H 3.411567 3.870239 3.379894 2.164186 1.084425 44 H 2.740685 3.988412 4.926549 4.983663 4.050369 45 H 3.459792 4.485363 5.710147 6.134485 5.431359 46 H 3.318168 3.650701 4.732013 5.436234 5.217609 47 H 4.004398 4.725973 5.638868 5.958926 5.402716 48 H 2.663346 3.191992 3.928384 4.234307 3.843533 31 32 33 34 35 31 C 0.000000 32 H 6.471576 0.000000 33 H 3.090078 4.161957 0.000000 34 H 4.429733 5.018414 4.956687 0.000000 35 H 2.828753 7.117093 4.766930 3.471815 0.000000 36 H 7.852877 8.739362 8.547578 5.204537 5.207544 37 H 9.128745 8.351805 9.251764 5.617827 6.808520 38 H 11.019887 9.073125 10.863637 7.007033 8.933900 39 H 9.417974 7.298350 9.432710 4.999729 8.080683 40 H 7.107339 6.401016 7.526778 2.727795 5.628488 41 H 3.369012 5.261822 4.204948 3.173600 4.522574 42 H 3.389617 7.971687 4.818343 6.930523 6.061924 43 H 2.135776 7.997533 4.097139 6.551456 4.572120 44 H 2.806723 5.153615 2.683273 3.637034 2.558069 45 H 4.104644 4.596209 3.789558 2.548827 3.022331 46 H 4.241869 7.401069 6.228666 2.640674 3.062336 47 H 4.423613 8.584451 6.815624 3.870014 2.514261 48 H 3.060151 7.873184 5.714452 3.739357 2.475497 36 37 38 39 40 36 H 0.000000 37 H 2.309508 0.000000 38 H 4.709357 2.457318 0.000000 39 H 6.298728 4.958709 4.304808 0.000000 40 H 4.760586 4.299575 4.957916 2.472760 0.000000 41 H 8.199786 8.791286 10.070366 7.304401 5.407184 42 H 11.088763 12.230684 13.900507 11.549027 9.470679 43 H 9.726919 11.154075 13.117753 11.521730 9.218453 44 H 6.031420 7.081861 9.025603 8.262960 6.078893 45 H 4.827387 5.499476 7.305760 6.629013 4.563215 46 H 5.798835 6.876785 8.461070 6.398322 4.059004 47 H 5.366903 6.968283 8.877276 7.572841 5.181500 48 H 6.697834 8.109525 9.927633 8.102088 5.714271 41 42 43 44 45 41 H 0.000000 42 H 4.290454 0.000000 43 H 4.953084 2.522169 0.000000 44 H 4.473866 5.983438 4.529691 0.000000 45 H 4.560622 7.193389 6.083206 1.772711 0.000000 46 H 3.491674 6.391723 6.052233 4.760801 4.401353 47 H 4.895391 6.873349 5.981643 4.905855 4.820583 48 H 3.557021 5.131419 4.539244 4.412347 4.735001 46 47 48 46 H 0.000000 47 H 1.775682 0.000000 48 H 1.775024 1.771270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301850 0.0728458 0.0657529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7869975430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.004191 -0.000217 -0.000443 Rot= 1.000000 -0.000004 0.000017 -0.000120 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 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2010 58. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3138 1527. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75131483 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000049388 0.000079717 0.000085143 2 9 0.000037216 0.000135162 -0.000014641 3 9 0.000068869 -0.000027870 -0.000034383 4 8 0.000169146 0.000100781 -0.000049676 5 7 0.000175168 0.000022835 0.000028025 6 7 0.000007997 -0.000072475 -0.000013399 7 7 0.000125669 0.000023295 -0.000097185 8 7 -0.000092754 -0.000184463 0.000197017 9 7 -0.000088345 0.000128534 0.000400376 10 6 -0.000092405 0.000067907 0.000052258 11 6 -0.000059024 0.000125254 -0.000013192 12 6 -0.000082411 0.000144597 0.000039122 13 6 0.000088413 -0.000077036 -0.000073413 14 6 -0.000181903 -0.000113972 0.000082138 15 6 -0.000064060 -0.000026860 -0.000036442 16 6 -0.000219608 -0.000091007 0.000005268 17 6 -0.000056816 -0.000070520 0.000001549 18 6 -0.000060661 0.000077472 -0.000045354 19 6 0.000249227 -0.000292582 -0.000828663 20 6 -0.000063848 0.000025775 -0.000001742 21 6 -0.000079535 0.000016775 0.000143536 22 6 -0.000108575 0.000064310 0.000026956 23 6 -0.000186397 0.000157804 0.000378516 24 6 0.000159150 -0.000046635 -0.000086094 25 6 0.000113067 -0.000065044 -0.000024068 26 6 -0.000038969 0.000116383 -0.000028426 27 6 0.000010655 0.000033081 0.000026117 28 6 -0.000011635 0.000008013 -0.000016404 29 6 -0.000056187 0.000030927 0.000044440 30 6 -0.000021476 0.000030377 0.000001085 31 6 0.000030817 -0.000157136 -0.000070063 32 1 -0.000007018 -0.000015219 -0.000001051 33 1 0.000014161 0.000010823 0.000035968 34 1 0.000282475 -0.000010412 -0.000028734 35 1 0.000040616 -0.000163382 0.000068804 36 1 -0.000027144 -0.000008863 -0.000001233 37 1 0.000016924 -0.000030824 0.000013874 38 1 -0.000042721 0.000016598 0.000000951 39 1 0.000010583 -0.000002399 -0.000036779 40 1 0.000025486 -0.000028785 0.000026940 41 1 -0.000008319 -0.000018197 -0.000010705 42 1 0.000000494 0.000004610 -0.000014093 43 1 0.000009209 0.000000102 -0.000002413 44 1 -0.000002791 0.000015938 -0.000002467 45 1 -0.000028175 0.000070922 -0.000096187 46 1 -0.000018987 -0.000029695 -0.000022531 47 1 0.000025996 0.000039797 -0.000000637 48 1 -0.000010962 -0.000014416 -0.000008106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828663 RMS 0.000117000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857393 RMS 0.000139473 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 8.23D-06 DEPred=-3.41D-07 R=-2.41D+01 Trust test=-2.41D+01 RLast= 2.04D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00328 0.00577 0.00746 0.00797 Eigenvalues --- 0.01055 0.01177 0.01267 0.01472 0.01591 Eigenvalues --- 0.01712 0.01785 0.01801 0.02002 0.02070 Eigenvalues --- 0.02080 0.02141 0.02146 0.02151 0.02173 Eigenvalues --- 0.02182 0.02184 0.02198 0.02211 0.02219 Eigenvalues --- 0.02233 0.02238 0.02240 0.02252 0.02260 Eigenvalues --- 0.02266 0.02270 0.02337 0.02451 0.02470 Eigenvalues --- 0.02522 0.02816 0.04171 0.04438 0.04970 Eigenvalues --- 0.05225 0.05425 0.05555 0.05627 0.05891 Eigenvalues --- 0.06634 0.06863 0.07793 0.09555 0.12701 Eigenvalues --- 0.15296 0.15811 0.15992 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16012 0.16071 0.16244 0.16796 Eigenvalues --- 0.18145 0.18663 0.20719 0.21222 0.22026 Eigenvalues --- 0.22217 0.22437 0.23012 0.23452 0.23536 Eigenvalues --- 0.23825 0.24306 0.24510 0.24836 0.24990 Eigenvalues --- 0.24999 0.24999 0.25120 0.25297 0.25717 Eigenvalues --- 0.26400 0.27428 0.29052 0.29185 0.29400 Eigenvalues --- 0.30305 0.31162 0.33519 0.34384 0.34469 Eigenvalues --- 0.34533 0.34567 0.34606 0.34747 0.35306 Eigenvalues --- 0.35367 0.35419 0.35453 0.35481 0.35499 Eigenvalues --- 0.35640 0.35796 0.35858 0.35905 0.35977 Eigenvalues --- 0.36155 0.38549 0.41052 0.41706 0.42458 Eigenvalues --- 0.42961 0.43168 0.44621 0.45541 0.46632 Eigenvalues --- 0.46731 0.46852 0.47030 0.47114 0.47600 Eigenvalues --- 0.47741 0.48115 0.48536 0.49743 0.52225 Eigenvalues --- 0.52469 0.53789 0.54459 0.56565 0.59577 Eigenvalues --- 0.63442 0.64563 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.79247874D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42792 0.70005 0.00741 3.00000 -1.04036 RFO-DIIS coefs: -0.72085 -0.47015 -0.90401 Iteration 1 RMS(Cart)= 0.00379098 RMS(Int)= 0.00001344 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27775 0.00007 0.00006 -0.00012 -0.00005 3.27770 R2 3.23746 -0.00008 -0.00006 0.00001 -0.00005 3.23740 R3 2.55611 -0.00000 -0.00008 0.00001 -0.00007 2.55604 R4 2.53779 0.00008 0.00019 -0.00013 0.00006 2.53784 R5 2.65006 0.00030 0.00045 -0.00048 -0.00003 2.65003 R6 1.84778 -0.00007 -0.00006 0.00021 0.00015 1.84793 R7 2.54848 -0.00003 -0.00002 -0.00001 -0.00004 2.54844 R8 2.54053 0.00012 -0.00006 0.00004 -0.00002 2.54051 R9 2.72980 0.00022 0.00015 -0.00002 0.00013 2.72993 R10 2.49598 0.00002 -0.00002 0.00002 -0.00000 2.49598 R11 2.56462 0.00004 0.00002 0.00004 0.00006 2.56469 R12 2.49719 0.00005 0.00006 -0.00002 0.00003 2.49723 R13 2.46491 0.00010 -0.00011 0.00023 0.00012 2.46504 R14 2.60320 0.00004 -0.00008 0.00015 0.00007 2.60327 R15 2.19664 0.00013 0.00002 0.00003 0.00005 2.19669 R16 2.04450 -0.00001 -0.00002 0.00002 0.00000 2.04450 R17 2.04316 -0.00003 -0.00000 -0.00003 -0.00004 2.04312 R18 2.93304 0.00027 -0.00010 0.00021 0.00011 2.93315 R19 2.06213 0.00001 0.00002 -0.00007 -0.00005 2.06208 R20 2.06250 -0.00011 0.00004 -0.00014 -0.00009 2.06241 R21 2.95378 0.00085 -0.00022 0.00046 0.00023 2.95401 R22 2.87856 0.00016 0.00008 -0.00011 -0.00002 2.87854 R23 2.89676 0.00007 0.00008 -0.00010 -0.00002 2.89673 R24 2.84078 0.00036 -0.00043 0.00066 0.00023 2.84101 R25 2.06673 -0.00014 -0.00001 -0.00012 -0.00013 2.06659 R26 2.06453 -0.00000 0.00000 0.00001 0.00002 2.06455 R27 2.06542 -0.00004 0.00003 -0.00010 -0.00007 2.06536 R28 2.06501 0.00000 -0.00007 0.00011 0.00004 2.06505 R29 2.59079 -0.00002 0.00010 -0.00013 -0.00004 2.59075 R30 2.04206 0.00001 -0.00002 0.00004 0.00003 2.04209 R31 2.77544 0.00004 0.00001 0.00000 0.00001 2.77545 R32 2.70016 -0.00009 0.00002 -0.00015 -0.00013 2.70003 R33 2.64986 0.00012 -0.00004 0.00017 0.00013 2.64999 R34 2.64867 0.00018 -0.00007 0.00027 0.00019 2.64887 R35 2.61659 -0.00003 0.00010 -0.00016 -0.00006 2.61653 R36 2.05051 -0.00002 -0.00001 -0.00001 -0.00003 2.05049 R37 2.64912 0.00018 -0.00008 0.00025 0.00017 2.64929 R38 2.04962 0.00001 -0.00003 0.00004 0.00001 2.04963 R39 2.64742 0.00005 -0.00003 0.00012 0.00009 2.64751 R40 2.61853 -0.00007 0.00007 -0.00014 -0.00007 2.61847 R41 2.04984 0.00002 -0.00004 0.00007 0.00003 2.04987 R42 2.04898 -0.00002 -0.00000 0.00000 -0.00000 2.04898 R43 2.63624 0.00004 0.00004 -0.00002 0.00002 2.63626 R44 2.63814 0.00002 -0.00001 0.00001 0.00001 2.63815 R45 2.61919 0.00004 -0.00007 0.00009 0.00003 2.61921 R46 2.04629 0.00000 -0.00002 0.00005 0.00003 2.04633 R47 2.61855 0.00003 -0.00004 0.00009 0.00005 2.61860 R48 2.62833 -0.00004 -0.00000 -0.00002 -0.00002 2.62831 R49 2.04870 0.00001 -0.00001 0.00003 0.00002 2.04872 R50 2.61727 -0.00001 0.00004 -0.00003 0.00001 2.61728 R51 2.04927 -0.00001 -0.00001 -0.00000 -0.00001 2.04926 A1 1.56489 0.00012 -0.00031 0.00046 0.00016 1.56504 A2 1.85287 0.00048 0.00131 -0.00212 -0.00081 1.85206 A3 1.91388 -0.00000 0.00017 -0.00009 0.00008 1.91397 A4 2.11138 -0.00002 -0.00015 0.00015 -0.00001 2.11137 A5 2.25726 0.00003 -0.00002 -0.00004 -0.00006 2.25719 A6 1.78804 -0.00001 -0.00030 0.00022 -0.00008 1.78796 A7 1.78485 -0.00006 -0.00026 0.00019 -0.00006 1.78478 A8 1.96016 0.00004 -0.00026 0.00027 0.00002 1.96018 A9 2.00981 0.00007 0.00033 -0.00026 0.00007 2.00988 A10 2.12177 -0.00005 -0.00015 0.00008 -0.00007 2.12170 A11 2.15157 -0.00002 -0.00017 0.00018 0.00000 2.15158 A12 1.92819 0.00001 0.00005 -0.00005 -0.00001 1.92818 A13 2.14579 0.00000 0.00009 -0.00015 -0.00008 2.14571 A14 2.20915 -0.00001 -0.00009 0.00020 0.00009 2.20924 A15 1.96542 0.00013 0.00013 -0.00018 -0.00006 1.96536 A16 1.89959 -0.00006 -0.00020 0.00032 0.00013 1.89972 A17 1.85842 -0.00002 -0.00006 0.00018 0.00013 1.85854 A18 1.92952 -0.00001 0.00010 -0.00005 0.00004 1.92956 A19 1.91271 -0.00003 -0.00004 -0.00002 -0.00006 1.91265 A20 1.89575 -0.00000 0.00005 -0.00024 -0.00018 1.89557 A21 1.91697 -0.00004 -0.00030 0.00050 0.00018 1.91716 A22 1.92551 0.00030 -0.00025 0.00017 -0.00010 1.92541 A23 1.87283 -0.00014 0.00049 -0.00073 -0.00023 1.87260 A24 1.90737 0.00005 -0.00035 0.00050 0.00014 1.90750 A25 1.91432 -0.00006 0.00005 -0.00027 -0.00022 1.91410 A26 1.92664 -0.00012 0.00041 -0.00019 0.00022 1.92687 A27 1.94575 -0.00017 0.00048 -0.00074 -0.00028 1.94546 A28 1.92523 0.00078 -0.00090 0.00094 0.00002 1.92526 A29 1.88535 -0.00021 0.00029 -0.00003 0.00027 1.88562 A30 1.91090 -0.00033 -0.00015 0.00049 0.00030 1.91120 A31 1.90395 0.00013 0.00027 -0.00041 -0.00015 1.90380 A32 1.89161 -0.00021 0.00010 -0.00026 -0.00016 1.89144 A33 1.92322 0.00006 0.00029 -0.00029 -0.00001 1.92322 A34 1.92664 -0.00004 -0.00013 0.00007 -0.00006 1.92658 A35 1.93062 0.00002 0.00001 0.00000 0.00000 1.93062 A36 1.89683 -0.00001 -0.00012 0.00015 0.00004 1.89687 A37 1.89608 -0.00003 0.00006 0.00003 0.00006 1.89614 A38 1.88960 -0.00000 -0.00007 0.00004 -0.00004 1.88956 A39 1.98235 -0.00015 0.00043 -0.00053 -0.00014 1.98220 A40 2.14406 -0.00033 -0.00005 0.00022 0.00011 2.14417 A41 2.15650 0.00048 -0.00018 0.00029 0.00005 2.15655 A42 1.92769 -0.00006 0.00020 -0.00029 -0.00010 1.92759 A43 2.10651 0.00001 -0.00014 0.00015 0.00002 2.10653 A44 2.24873 0.00005 -0.00005 0.00014 0.00009 2.24882 A45 1.98960 0.00005 -0.00001 0.00007 0.00005 1.98965 A46 2.08888 -0.00004 -0.00007 0.00008 0.00001 2.08889 A47 2.20464 -0.00001 0.00007 -0.00014 -0.00007 2.20457 A48 2.11450 0.00003 0.00011 -0.00023 -0.00011 2.11439 A49 2.09349 -0.00006 -0.00006 0.00006 0.00000 2.09349 A50 2.07519 0.00003 -0.00005 0.00016 0.00011 2.07530 A51 2.10850 -0.00006 0.00001 -0.00010 -0.00009 2.10842 A52 2.09831 0.00006 -0.00002 0.00013 0.00011 2.09842 A53 2.07621 0.00000 0.00001 -0.00003 -0.00002 2.07620 A54 2.09013 -0.00002 0.00003 -0.00011 -0.00008 2.09005 A55 2.09965 -0.00004 -0.00002 -0.00009 -0.00011 2.09953 A56 2.09337 0.00006 -0.00000 0.00020 0.00020 2.09357 A57 2.09366 0.00015 0.00015 -0.00011 0.00005 2.09370 A58 2.09544 -0.00024 -0.00012 -0.00014 -0.00027 2.09518 A59 2.09408 0.00009 -0.00003 0.00025 0.00022 2.09430 A60 2.09000 -0.00008 -0.00002 -0.00016 -0.00018 2.08982 A61 2.09333 0.00007 0.00000 0.00020 0.00020 2.09353 A62 2.09985 0.00001 0.00002 -0.00004 -0.00002 2.09983 A63 2.10843 0.00004 0.00006 -0.00005 0.00002 2.10845 A64 2.08303 0.00002 -0.00010 0.00025 0.00015 2.08318 A65 2.09169 -0.00006 0.00004 -0.00021 -0.00017 2.09153 A66 2.10013 -0.00007 0.00009 -0.00011 -0.00005 2.10009 A67 2.14000 0.00014 0.00001 0.00008 0.00007 2.14007 A68 2.04294 -0.00007 -0.00005 0.00003 -0.00003 2.04291 A69 2.09436 0.00004 0.00001 0.00001 0.00002 2.09437 A70 2.08676 -0.00001 0.00017 -0.00018 -0.00002 2.08674 A71 2.10207 -0.00002 -0.00015 0.00017 0.00001 2.10207 A72 2.06987 -0.00000 -0.00009 0.00007 -0.00002 2.06986 A73 2.07625 0.00003 -0.00000 0.00005 0.00005 2.07630 A74 2.13706 -0.00002 0.00009 -0.00013 -0.00003 2.13703 A75 2.06239 0.00001 -0.00008 0.00012 0.00003 2.06242 A76 2.10099 -0.00000 0.00011 -0.00010 0.00001 2.10100 A77 2.11981 -0.00000 -0.00002 -0.00002 -0.00005 2.11976 A78 2.08259 0.00001 0.00004 -0.00007 -0.00003 2.08255 A79 2.11945 -0.00001 -0.00005 0.00001 -0.00004 2.11941 A80 2.08115 0.00000 0.00001 0.00006 0.00007 2.08122 A81 2.08251 0.00006 0.00002 -0.00007 -0.00005 2.08246 A82 2.05364 -0.00011 -0.00003 0.00004 0.00001 2.05364 A83 2.14704 0.00004 0.00001 0.00003 0.00004 2.14708 A84 3.15095 -0.00086 -0.00843 -0.00203 -0.01046 3.14049 A85 3.14536 -0.00023 -0.00383 0.00131 -0.00252 3.14284 D1 0.00234 -0.00004 -0.00174 0.00116 -0.00058 0.00176 D2 3.11933 -0.00012 -0.00040 0.00031 -0.00011 3.11922 D3 0.00574 0.00003 0.00123 -0.00039 0.00083 0.00657 D4 -3.11345 0.00003 0.00057 -0.00036 0.00022 -3.11323 D5 1.27301 0.00008 0.00080 0.00008 0.00088 1.27389 D6 -0.83063 -0.00015 0.00162 -0.00098 0.00065 -0.82998 D7 -2.93026 -0.00009 0.00098 -0.00040 0.00058 -2.92968 D8 0.00278 0.00001 0.00040 -0.00029 0.00010 0.00288 D9 3.10865 0.00003 -0.00015 0.00044 0.00033 3.10898 D10 -0.00415 0.00002 0.00043 -0.00049 -0.00006 -0.00421 D11 -3.13488 0.00001 0.00020 -0.00009 0.00009 -3.13480 D12 -3.10614 0.00000 0.00095 -0.00130 -0.00032 -3.10646 D13 0.04631 -0.00001 0.00073 -0.00091 -0.00017 0.04614 D14 -1.56967 0.00002 0.00011 0.00010 0.00021 -1.56946 D15 2.56761 -0.00001 0.00005 0.00007 0.00010 2.56771 D16 0.52700 0.00004 0.00010 0.00009 0.00019 0.52718 D17 1.52842 0.00004 -0.00050 0.00099 0.00050 1.52892 D18 -0.61748 0.00002 -0.00056 0.00095 0.00039 -0.61710 D19 -2.65809 0.00006 -0.00051 0.00097 0.00047 -2.65762 D20 -0.00061 -0.00004 -0.00111 0.00099 -0.00012 -0.00072 D21 3.13270 0.00001 0.00027 -0.00029 -0.00003 3.13267 D22 -0.00177 0.00005 0.00136 -0.00127 0.00008 -0.00169 D23 -3.13492 -0.00000 -0.00005 0.00003 -0.00001 -3.13493 D24 0.00347 -0.00004 -0.00101 0.00100 -0.00001 0.00346 D25 3.13372 -0.00003 -0.00076 0.00059 -0.00017 3.13355 D26 -0.00979 0.00004 0.00174 -0.00160 0.00016 -0.00964 D27 -3.12659 0.00013 0.00046 -0.00074 -0.00031 -3.12690 D28 0.01452 -0.00001 -0.00079 0.00130 0.00051 0.01503 D29 -3.13913 -0.00005 -0.00099 0.00130 0.00031 -3.13882 D30 0.92516 -0.00019 0.00046 -0.00051 -0.00005 0.92511 D31 3.03974 0.00019 -0.00031 0.00034 0.00003 3.03977 D32 -1.12913 0.00004 0.00001 0.00025 0.00025 -1.12888 D33 3.05423 -0.00019 0.00037 -0.00026 0.00011 3.05434 D34 -1.11438 0.00019 -0.00040 0.00058 0.00019 -1.11419 D35 0.99994 0.00004 -0.00008 0.00049 0.00041 1.00035 D36 -1.13990 -0.00022 0.00047 -0.00060 -0.00013 -1.14004 D37 0.97467 0.00016 -0.00030 0.00024 -0.00005 0.97462 D38 3.08899 0.00001 0.00002 0.00015 0.00017 3.08916 D39 -1.05437 0.00005 0.00066 0.00020 0.00085 -1.05352 D40 1.07255 0.00005 0.00006 0.00097 0.00105 1.07361 D41 3.13716 0.00012 -0.00014 0.00117 0.00103 3.13819 D42 3.11943 -0.00012 0.00146 -0.00084 0.00060 3.12003 D43 -1.03683 -0.00012 0.00087 -0.00007 0.00080 -1.03603 D44 1.02777 -0.00005 0.00067 0.00012 0.00078 1.02856 D45 1.01261 -0.00001 0.00137 -0.00071 0.00065 1.01326 D46 3.13953 -0.00001 0.00078 0.00006 0.00085 3.14038 D47 -1.07904 0.00006 0.00057 0.00026 0.00083 -1.07822 D48 -0.01621 0.00017 0.00242 0.00065 0.00309 -0.01312 D49 -3.14141 0.00018 0.00312 0.00022 0.00333 -3.13808 D50 2.06541 0.00001 0.00237 0.00067 0.00305 2.06846 D51 -1.05979 0.00002 0.00306 0.00024 0.00329 -1.05650 D52 -2.11511 -0.00004 0.00222 0.00100 0.00322 -2.11190 D53 1.04287 -0.00003 0.00291 0.00056 0.00346 1.04633 D54 1.00442 0.00032 -0.00052 0.00073 0.00022 1.00464 D55 3.09970 0.00031 -0.00055 0.00078 0.00023 3.09993 D56 -1.09247 0.00029 -0.00074 0.00089 0.00014 -1.09232 D57 -1.13077 -0.00033 0.00046 -0.00030 0.00017 -1.13059 D58 0.96451 -0.00033 0.00043 -0.00025 0.00018 0.96469 D59 3.05553 -0.00035 0.00024 -0.00014 0.00010 3.05563 D60 3.08506 0.00004 0.00030 -0.00002 0.00028 3.08534 D61 -1.10286 0.00004 0.00027 0.00003 0.00030 -1.10256 D62 0.98816 0.00002 0.00008 0.00013 0.00021 0.98837 D63 2.38247 -0.00005 0.00046 0.00046 0.00092 2.38339 D64 -0.78617 -0.00015 0.00192 -0.00049 0.00142 -0.78475 D65 -1.75332 0.00003 0.00028 0.00049 0.00077 -1.75254 D66 1.36122 -0.00007 0.00174 -0.00046 0.00128 1.36250 D67 0.32170 -0.00013 0.00055 0.00012 0.00067 0.32237 D68 -2.84694 -0.00022 0.00201 -0.00083 0.00118 -2.84577 D69 -0.01248 -0.00002 -0.00052 -0.00040 -0.00093 -0.01341 D70 -3.14108 0.00002 -0.00031 -0.00040 -0.00071 3.14139 D71 3.10438 -0.00002 0.00018 -0.00044 -0.00026 3.10412 D72 -0.02422 0.00002 0.00039 -0.00044 -0.00005 -0.02427 D73 2.86450 0.00003 0.00040 -0.00041 -0.00001 2.86448 D74 -0.27732 0.00001 0.00034 -0.00023 0.00011 -0.27721 D75 -0.29076 -0.00001 0.00017 -0.00041 -0.00024 -0.29100 D76 2.85061 -0.00003 0.00011 -0.00023 -0.00012 2.85049 D77 3.13140 -0.00002 -0.00006 0.00023 0.00016 3.13156 D78 -0.02943 -0.00000 0.00002 0.00022 0.00023 -0.02919 D79 -0.00997 0.00000 -0.00000 0.00005 0.00004 -0.00993 D80 3.11238 0.00001 0.00007 0.00004 0.00011 3.11250 D81 -3.13453 0.00002 0.00009 -0.00027 -0.00018 -3.13471 D82 -0.00158 0.00001 0.00016 -0.00040 -0.00024 -0.00182 D83 0.00685 -0.00000 0.00003 -0.00010 -0.00006 0.00679 D84 3.13980 -0.00001 0.00010 -0.00022 -0.00012 3.13967 D85 0.00636 -0.00000 -0.00005 0.00005 -0.00001 0.00635 D86 3.13814 0.00001 0.00003 0.00003 0.00005 3.13820 D87 -3.11624 -0.00002 -0.00014 0.00006 -0.00008 -3.11632 D88 0.01555 -0.00000 -0.00006 0.00004 -0.00002 0.01553 D89 3.13820 0.00002 0.00011 -0.00005 0.00006 3.13826 D90 0.00049 0.00001 0.00010 -0.00010 -0.00000 0.00049 D91 0.00638 0.00001 0.00004 -0.00004 0.00000 0.00638 D92 -3.13133 -0.00001 0.00003 -0.00009 -0.00006 -3.13140 D93 -3.14127 -0.00002 -0.00009 0.00001 -0.00009 -3.14136 D94 0.00382 -0.00001 -0.00006 0.00007 0.00001 0.00383 D95 -0.00357 -0.00001 -0.00007 0.00006 -0.00002 -0.00358 D96 3.14153 0.00000 -0.00005 0.00012 0.00007 -3.14158 D97 -0.00017 0.00000 0.00001 0.00004 0.00005 -0.00012 D98 -3.13307 0.00001 -0.00005 0.00017 0.00011 -3.13296 D99 3.13791 -0.00001 -0.00003 -0.00002 -0.00004 3.13787 D100 0.00500 0.00000 -0.00009 0.00011 0.00002 0.00502 D101 -3.12577 -0.00000 0.00020 -0.00010 0.00008 -3.12568 D102 0.01538 0.00002 0.00044 -0.00005 0.00041 0.01579 D103 0.00033 -0.00001 -0.00045 0.00031 -0.00015 0.00018 D104 3.14147 0.00001 -0.00020 0.00037 0.00018 -3.14154 D105 -0.01428 0.00007 0.00017 0.00049 0.00065 -0.01363 D106 3.12610 -0.00001 -0.00014 -0.00006 -0.00022 3.12588 D107 -3.13999 0.00008 0.00081 0.00007 0.00089 -3.13910 D108 0.00039 -0.00000 0.00050 -0.00048 0.00002 0.00041 D109 3.14064 0.00001 0.00018 -0.00011 0.00007 3.14071 D110 -0.00067 0.00001 0.00007 0.00009 0.00016 -0.00051 D111 -0.00050 -0.00001 -0.00010 -0.00017 -0.00026 -0.00076 D112 3.14137 -0.00001 -0.00022 0.00004 -0.00017 3.14120 D113 -3.14103 0.00000 0.00020 -0.00014 0.00006 -3.14097 D114 0.00070 -0.00001 -0.00011 0.00011 0.00001 0.00070 D115 0.00029 -0.00000 0.00031 -0.00035 -0.00003 0.00025 D116 -3.14117 -0.00001 -0.00000 -0.00010 -0.00009 -3.14126 D117 0.00042 -0.00001 -0.00028 0.00018 -0.00010 0.00032 D118 -3.14032 -0.00002 -0.00040 0.00017 -0.00024 -3.14055 D119 -3.14131 -0.00000 0.00002 -0.00007 -0.00004 -3.14135 D120 0.00114 -0.00001 -0.00010 -0.00009 -0.00018 0.00096 D121 3.13962 -0.00007 -0.00044 -0.00030 -0.00075 3.13887 D122 -0.00077 0.00001 -0.00013 0.00024 0.00011 -0.00067 D123 -0.00281 -0.00006 -0.00033 -0.00029 -0.00061 -0.00342 D124 3.13998 0.00002 -0.00001 0.00025 0.00024 3.14022 Item Value Threshold Converged? Maximum Force 0.000857 0.000002 NO RMS Force 0.000139 0.000001 NO Maximum Displacement 0.020708 0.000006 NO RMS Displacement 0.003792 0.000004 NO Predicted change in Energy=-4.927221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979217 7.941592 6.680295 2 9 0 -1.992742 10.826500 2.809702 3 9 0 2.380861 9.367675 -0.037104 4 8 0 1.068062 8.407511 4.471087 5 7 0 1.118867 11.177629 5.103481 6 7 0 2.121498 10.896331 5.960371 7 7 0 2.715892 12.579308 4.572981 8 7 0 -0.495879 7.381760 6.482314 9 7 0 3.786746 4.276007 11.978156 10 6 0 3.052875 11.761828 5.602586 11 6 0 1.490411 12.177344 4.285018 12 6 0 -0.109854 10.418136 5.121839 13 6 0 -0.062827 9.184412 4.181147 14 6 0 -1.364621 8.340137 4.371186 15 6 0 -1.384077 7.122048 3.440799 16 6 0 -1.486799 7.883637 5.798383 17 6 0 -2.193310 7.249868 8.036315 18 6 0 -0.869744 7.024304 7.759111 19 6 0 2.997935 4.744072 11.264046 20 6 0 0.123508 6.444032 8.672256 21 6 0 -0.114202 6.373333 10.052465 22 6 0 0.822142 5.814089 10.905488 23 6 0 2.026825 5.318377 10.387364 24 6 0 2.279737 5.390519 9.011271 25 6 0 1.333629 5.949008 8.166907 26 6 0 0.063947 9.646638 2.735259 27 6 0 1.178384 9.288449 1.976385 28 6 0 1.295891 9.728487 0.667327 29 6 0 0.337152 10.525050 0.061955 30 6 0 -0.779382 10.889497 0.806914 31 6 0 -0.895040 10.449560 2.115088 32 1 0 4.007594 11.808217 6.109418 33 1 0 0.844668 12.578530 3.516250 34 1 0 0.880472 7.961676 5.320964 35 1 0 -2.220356 8.980503 4.139672 36 1 0 -2.743142 7.031922 8.940713 37 1 0 -1.031857 6.774492 10.470028 38 1 0 0.631093 5.766502 11.972083 39 1 0 3.212090 5.006736 8.611145 40 1 0 1.524288 5.998355 7.100669 41 1 0 1.947414 8.666460 2.417211 42 1 0 0.462970 10.850047 -0.964639 43 1 0 -1.562279 11.510416 0.385609 44 1 0 -0.935639 11.077038 4.848597 45 1 0 -0.254271 10.087549 6.151871 46 1 0 -0.504785 6.498266 3.617776 47 1 0 -2.280314 6.522092 3.617795 48 1 0 -1.383974 7.437068 2.394412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927202 0.000000 3 F 8.711349 5.418568 0.000000 4 O 4.634452 4.240310 4.792613 0.000000 5 N 5.454591 3.881601 5.594120 2.841840 0.000000 6 N 5.938524 5.182525 6.194656 3.085761 1.348576 7 N 7.640906 5.324728 5.628474 4.486604 2.190120 8 N 2.553346 5.253085 7.397452 2.746472 4.349391 9 N 9.342488 12.663806 13.125093 8.989808 10.100055 10 C 7.220927 5.842371 6.163577 4.058475 2.081053 11 C 6.607308 4.016677 5.231433 3.797979 1.344380 12 C 4.098207 3.009652 5.824245 2.419417 1.444618 13 C 4.036790 2.881299 4.878405 1.402338 2.493995 14 C 2.845653 3.002460 5.875159 2.435666 3.841266 15 C 3.702763 3.806799 5.595838 2.954132 5.047472 16 C 1.734485 4.224764 7.156401 2.926342 4.257085 17 C 1.713161 6.336403 9.517785 4.968656 5.916024 18 C 2.540696 6.341488 8.765774 4.059490 5.315737 19 C 8.182986 11.548971 12.225976 7.955470 9.103522 20 C 3.979635 7.619323 9.460247 4.732574 6.011143 21 C 4.694600 8.707308 10.816230 6.057014 7.006723 22 C 6.068678 9.929229 11.610250 6.941746 7.906889 23 C 6.758999 10.193984 11.188910 6.742723 7.941955 24 C 6.292695 9.287810 9.884386 5.584234 7.078777 25 C 4.978056 7.972096 8.949289 4.446780 6.063759 26 C 5.266055 2.372254 3.623797 2.357282 3.010857 27 C 6.420782 3.621610 2.346564 2.647973 3.653939 28 C 7.591135 4.075600 1.342970 4.033047 4.670205 29 C 7.840599 3.615162 2.350760 4.945568 5.143338 30 C 6.930081 2.342514 3.607692 4.795775 4.706044 31 C 5.610242 1.352598 4.066194 3.684354 3.676465 32 H 8.005761 6.917798 6.810451 4.784327 3.123187 33 H 6.792236 3.408771 5.029493 4.284742 2.134716 34 H 4.092113 4.771689 5.739067 0.977880 3.232102 35 H 2.847802 2.286554 6.226279 3.354378 4.111775 36 H 2.448003 7.249222 10.597752 6.032834 6.842978 37 H 4.417737 8.719097 11.347734 6.562294 7.267259 38 H 6.765233 10.790613 12.659018 7.964347 8.757621 39 H 7.118556 9.727110 9.721160 5.770807 7.400352 40 H 4.922848 7.354786 7.939385 3.595396 5.565788 41 H 6.555227 4.510504 2.589062 2.249159 3.769417 42 H 8.874276 4.502969 2.595391 5.989928 6.112249 43 H 7.373418 2.555243 4.507591 5.765228 5.436691 44 H 4.166816 2.310266 6.147452 3.359123 2.072698 45 H 3.508518 3.839065 6.765024 2.719582 2.042768 46 H 4.193450 4.647645 5.469790 2.616716 5.171073 47 H 3.447078 4.389036 6.571315 3.936309 5.952790 48 H 4.600884 3.468618 4.879907 3.356608 5.253100 6 7 8 9 10 6 N 0.000000 7 N 2.260656 0.000000 8 N 4.413082 6.401213 0.000000 9 N 9.100301 11.177126 7.628293 0.000000 10 C 1.320817 1.357173 5.705486 9.860221 0.000000 11 C 2.201379 1.321477 5.636584 11.264486 2.085649 12 C 2.431201 3.599548 3.349550 9.995915 3.469795 13 C 3.296601 4.404558 2.955073 9.985239 4.286159 14 C 4.605721 5.887434 2.475896 10.045881 5.721764 15 C 5.734327 6.919051 3.179176 10.379009 6.774025 16 C 4.703444 6.419778 1.304440 8.889031 5.973889 17 C 6.018622 8.031057 2.305122 7.755194 7.335072 18 C 5.213022 7.339366 1.377593 6.858306 6.517797 19 C 8.169909 10.307319 6.482986 1.162437 9.016876 20 C 5.582943 7.820878 2.461467 5.389677 6.803162 21 C 6.496238 8.749189 3.729421 4.829540 7.672528 22 C 7.209140 9.458072 4.874346 3.507875 8.274814 23 C 7.121854 9.327539 5.086355 2.591230 8.091041 24 C 6.296587 8.459748 4.250260 3.509361 7.267080 25 C 5.474079 7.667322 2.870145 4.831390 6.581825 26 C 4.024499 4.360113 4.414011 11.319631 4.650729 27 C 4.398510 4.464974 5.171269 11.487539 4.772908 28 C 5.482864 5.039614 6.521628 12.801123 5.619453 29 C 6.173577 5.497975 7.196890 13.890503 6.293121 30 C 5.913820 5.408850 6.677930 13.761701 6.200454 31 C 4.907678 4.859619 5.351951 12.542407 5.428695 32 H 2.100264 2.150283 6.325649 9.551180 1.081905 33 H 3.230141 2.148990 6.131967 12.214399 3.145788 34 H 3.249798 5.025014 1.891925 8.145476 4.386319 35 H 5.083015 6.124189 3.319303 10.938893 6.138636 36 H 6.890633 8.924776 3.349076 7.711067 8.192003 37 H 6.875334 9.083869 4.069141 5.633455 8.077781 38 H 8.042211 10.271682 5.832384 3.489951 9.076313 39 H 6.550063 8.596327 4.890981 3.492987 7.396488 40 H 5.064297 7.149690 2.525321 5.645802 6.148044 41 H 4.190061 4.533021 4.913775 10.680397 4.577113 42 H 7.120998 6.223442 8.270762 14.892328 7.118103 43 H 6.710089 6.081066 7.439948 14.674328 6.969915 44 H 3.258033 3.958087 4.064172 10.926369 4.116513 45 H 2.516958 4.186122 2.736579 9.167848 3.747284 46 H 5.632769 6.947247 2.997702 9.656688 6.655937 47 H 6.633067 7.909761 3.482629 10.571175 7.735446 48 H 6.080369 6.928036 4.183624 11.339170 6.977217 11 12 13 14 15 11 C 0.000000 12 C 2.521097 0.000000 13 C 3.373570 1.552156 0.000000 14 C 4.783596 2.540866 1.563197 0.000000 15 C 5.876343 3.913277 2.558742 1.532886 0.000000 16 C 5.439667 2.962664 2.516976 1.503399 2.479671 17 C 7.205695 4.782560 4.810794 3.912618 4.667972 18 C 6.647818 4.364715 4.256644 3.668018 4.349933 19 C 10.306939 8.920766 8.902379 8.914881 9.276853 20 C 7.347595 5.334175 5.264453 4.930410 5.486407 21 C 8.338152 6.377423 6.509776 6.140749 6.774015 22 C 9.206966 7.450937 7.573574 7.338934 7.893019 23 C 9.196293 7.635358 7.604604 7.538391 7.946210 24 C 8.307918 6.790785 6.573533 6.596361 6.888533 25 C 7.340695 5.597248 5.320170 5.235031 5.576562 26 C 3.292571 2.514196 1.523258 2.534563 2.994681 27 C 3.711181 3.581848 2.532273 3.619565 3.661149 28 C 4.372920 4.721696 3.806450 4.767013 4.654879 29 C 4.679140 5.080716 4.350292 5.122436 5.095060 30 C 4.348301 4.391927 3.847884 4.421060 4.636450 31 C 3.658444 3.107741 2.561597 3.124124 3.615107 32 H 3.130639 4.456570 5.212572 6.626442 7.625734 33 H 1.081175 2.855929 3.575705 4.855497 5.894590 34 H 4.383727 2.656048 1.919396 2.466933 3.060748 35 H 4.900072 2.735994 2.167540 1.093595 2.154446 36 H 8.128581 5.743209 5.871182 4.948972 5.666060 37 H 8.591099 6.536769 6.804172 6.305382 7.046624 38 H 10.046308 8.313396 8.535943 8.269227 8.870244 39 H 8.549688 7.245262 6.913967 7.073550 7.234071 40 H 6.790356 5.110836 4.603640 4.613005 4.807902 41 H 4.002982 3.823053 2.724116 3.859285 3.812056 42 H 5.511466 6.128613 5.434143 6.173392 6.059492 43 H 4.996910 5.072918 4.697315 5.096525 5.350114 44 H 2.722868 1.091207 2.188452 2.811152 4.221959 45 H 3.300953 1.091379 2.176249 2.730781 4.173795 46 H 6.056232 4.217056 2.779945 2.167818 1.092511 47 H 6.829746 4.706613 3.510351 2.170571 1.092939 48 H 5.857192 4.236627 2.826847 2.173371 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.430877 0.000000 18 C 2.227929 1.370966 0.000000 19 C 7.735838 6.606534 5.695873 0.000000 20 C 3.595094 2.534056 1.468706 4.227242 0.000000 21 C 4.718289 3.025866 2.500815 3.715888 1.402313 22 C 5.974677 4.403018 3.771841 2.451036 2.423271 23 C 6.323359 5.202656 4.267085 1.428794 2.798448 24 C 5.543021 4.941242 3.762497 2.451265 2.423663 25 C 4.160230 3.761461 2.485440 3.716727 1.401719 26 C 3.859497 6.240265 5.743475 10.265654 6.745974 27 C 4.866659 7.228201 6.539198 10.498704 7.351066 28 C 6.121648 8.521741 7.892781 11.833504 8.731610 29 C 6.573467 8.984458 8.541548 12.883568 9.530878 30 C 5.869445 8.216467 7.954931 12.703778 9.079701 31 C 4.527781 6.854521 6.602122 11.463476 7.751009 32 H 6.759248 7.933643 7.028210 8.802940 7.101320 33 H 5.717158 7.619379 7.196562 11.226916 8.045902 34 H 2.416194 4.162685 3.144279 7.082151 3.755982 35 H 2.119562 4.263761 4.330267 9.794622 5.698395 36 H 3.489707 1.080626 2.214918 6.602432 2.938600 37 H 4.823012 2.738232 2.727224 4.581735 2.162419 38 H 6.861655 5.066350 4.645827 2.673691 3.406692 39 H 6.186094 5.880513 4.632269 2.674461 3.407183 40 H 3.783765 4.032648 2.686541 4.591141 2.151905 41 H 4.882515 7.122264 6.258510 9.734229 6.884141 42 H 7.638040 10.051581 9.618537 13.901429 10.601790 43 H 6.515930 8.779737 8.658716 13.598507 9.857923 44 H 3.376934 5.137170 4.989999 9.835520 6.099747 45 H 2.549767 3.919622 3.513617 8.078610 4.446378 46 H 2.763810 4.789521 4.190533 8.591373 5.093668 47 H 2.690433 4.478900 4.403683 9.459726 5.597502 48 H 3.434677 5.702730 5.405072 10.252988 6.532223 21 22 23 24 25 21 C 0.000000 22 C 1.384609 0.000000 23 C 2.410205 1.401943 0.000000 24 C 2.789436 2.427355 1.401000 0.000000 25 C 2.414870 2.789202 2.410114 1.385634 0.000000 26 C 8.017965 9.056265 9.007855 7.900164 6.692336 27 C 8.682843 9.587856 9.339481 8.117664 7.035519 28 C 10.066093 10.971185 10.698713 9.455545 8.398189 29 C 10.828240 11.832607 11.686681 10.498920 9.360736 30 C 10.311082 11.415158 11.432287 10.339654 9.112779 31 C 8.956968 10.085011 10.163508 9.123072 7.864251 32 H 7.878756 8.311376 8.021365 7.252109 6.761189 33 H 9.063444 10.017935 10.065760 9.160905 8.112845 34 H 5.089137 5.983515 5.828342 4.710325 3.515050 35 H 6.796642 8.065931 8.395438 7.541306 6.167608 36 H 2.929344 4.249083 5.270827 5.284742 4.288536 37 H 1.085070 2.132912 3.388605 3.874275 3.403133 38 H 2.146776 1.084615 2.158754 3.409663 3.873788 39 H 3.874173 3.409939 2.157992 1.084746 2.147986 40 H 3.396816 3.873450 3.393712 2.142561 1.084274 41 H 8.234427 9.025137 8.645189 7.370472 6.389074 42 H 11.905909 12.899217 12.724504 11.516331 10.400162 43 H 11.042403 12.198421 12.298705 11.252390 9.993205 44 H 7.062566 8.214278 8.521521 7.746160 6.515938 45 H 5.387918 6.482130 6.774054 6.054706 4.869222 46 H 6.447742 7.439058 7.323149 6.170126 4.937210 47 H 6.791107 7.952167 8.113411 7.152909 5.838101 48 H 7.835153 8.940885 8.944813 7.835430 6.551441 26 27 28 29 30 26 C 0.000000 27 C 1.395048 0.000000 28 C 2.408470 1.386028 0.000000 29 C 2.827155 2.429382 1.385702 0.000000 30 C 2.444262 2.786371 2.382055 1.390840 0.000000 31 C 1.396049 2.380443 2.723259 2.395695 1.385006 32 H 5.622253 5.606748 6.426116 7.189609 7.202481 33 H 3.132964 3.647901 4.054961 4.050495 3.582020 34 H 3.192441 3.610441 4.995050 5.875650 5.630621 35 H 2.762997 4.040554 4.998065 5.055121 4.102186 36 H 7.295488 8.304948 9.593444 10.026092 9.213898 37 H 8.323260 9.129464 10.499402 11.147594 10.505844 38 H 10.034742 10.612146 11.997367 12.828927 12.365093 39 H 8.121917 8.154083 9.437743 10.573822 10.556739 40 H 5.873616 6.099398 7.440022 8.452441 8.297078 41 H 2.146939 1.082869 2.148134 3.405075 3.869155 42 H 3.911094 3.405881 2.148248 1.084134 2.164115 43 H 3.411618 3.870264 3.379908 2.164149 1.084421 44 H 2.740696 3.989705 4.927610 4.983637 4.049048 45 H 3.459610 4.486173 5.710705 6.134188 5.430232 46 H 3.318816 3.648609 4.730953 5.437620 5.221039 47 H 4.004650 4.723299 5.636974 5.959766 5.406299 48 H 2.663616 3.188736 3.926207 4.235359 3.847719 31 32 33 34 35 31 C 0.000000 32 H 6.468110 0.000000 33 H 3.085831 4.161971 0.000000 34 H 4.429407 5.019604 4.957178 0.000000 35 H 2.830817 7.117811 4.767475 3.471109 0.000000 36 H 7.853973 8.740804 8.547634 5.205537 5.207713 37 H 9.128519 8.351609 9.250039 5.619544 6.808261 38 H 11.019096 9.070498 10.860500 7.008450 8.933490 39 H 9.417622 7.290515 9.428399 4.999341 8.080617 40 H 7.107910 6.395614 7.523871 2.726991 5.628771 41 H 3.369016 5.267578 4.210490 3.172832 4.520597 42 H 3.389587 7.970240 4.817853 6.930065 6.062130 43 H 2.135819 7.992132 4.090865 6.551208 4.574551 44 H 2.804897 5.153624 2.683117 3.636876 2.559010 45 H 4.103322 4.596302 3.789346 2.548997 3.023241 46 H 4.245361 7.400367 6.229040 2.638438 3.062198 47 H 4.427428 8.584235 6.815883 3.868301 2.513908 48 H 3.064667 7.872561 5.714892 3.737330 2.475410 36 37 38 39 40 36 H 0.000000 37 H 2.309452 0.000000 38 H 4.709135 2.457157 0.000000 39 H 6.298793 4.958982 4.305195 0.000000 40 H 4.760775 4.299866 4.958048 2.472554 0.000000 41 H 8.199335 8.792238 10.071645 7.304642 5.406717 42 H 11.089330 12.230955 13.900701 11.549787 9.471774 43 H 9.728369 11.153736 13.116777 11.521802 9.219639 44 H 6.031206 7.079664 9.022223 8.258874 6.075861 45 H 4.827938 5.497952 7.302753 6.624074 4.559057 46 H 5.799025 6.878041 8.462869 6.401059 4.061722 47 H 5.367270 6.969608 8.879264 7.576038 5.184564 48 H 6.698174 8.110398 9.928901 8.104202 5.716356 41 42 43 44 45 41 H 0.000000 42 H 4.290517 0.000000 43 H 4.953125 2.522081 0.000000 44 H 4.475993 5.983422 4.527556 0.000000 45 H 4.562301 7.193090 6.081547 1.772533 0.000000 46 H 3.486502 6.393206 6.056967 4.760852 4.400835 47 H 4.890132 6.874264 5.987151 4.906176 4.820671 48 H 3.551066 5.132529 4.545245 4.412868 4.734952 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.775089 1.771235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302854 0.0728474 0.0657500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8131851329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000510 -0.001396 0.002440 Rot= 1.000000 0.000069 0.000011 -0.000012 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3521 3344. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1331 708. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75131889 A.U. after 8 cycles NFock= 8 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 -0.000016015 0.000043111 0.000035728 2 9 -0.000043989 0.000055314 -0.000023044 3 9 0.000042929 -0.000018426 -0.000025672 4 8 0.000069621 0.000029273 0.000118139 5 7 0.000090012 -0.000023955 0.000027916 6 7 0.000008624 -0.000030899 -0.000022357 7 7 0.000113193 -0.000005006 -0.000070998 8 7 -0.000129972 -0.000166750 0.000148656 9 7 0.000082718 -0.000006201 0.000018025 10 6 -0.000055763 0.000073820 0.000039173 11 6 -0.000043498 0.000126263 0.000017375 12 6 -0.000045096 0.000107576 0.000058173 13 6 0.000063315 0.000020289 -0.000122388 14 6 -0.000103647 -0.000103074 0.000080692 15 6 -0.000067535 -0.000036830 -0.000025720 16 6 -0.000159151 -0.000084185 0.000046968 17 6 -0.000047116 0.000007555 -0.000000581 18 6 -0.000023442 0.000003491 -0.000092171 19 6 -0.000143216 -0.000012163 -0.000019748 20 6 -0.000014416 0.000002404 -0.000022804 21 6 -0.000021544 0.000004425 0.000058220 22 6 -0.000034834 0.000011533 0.000059582 23 6 0.000067262 0.000005373 -0.000033474 24 6 0.000030001 -0.000008952 -0.000031186 25 6 0.000043393 -0.000025009 -0.000034993 26 6 -0.000056435 0.000123725 -0.000063968 27 6 -0.000001954 -0.000000362 -0.000002254 28 6 -0.000010823 0.000012646 -0.000008674 29 6 -0.000033931 0.000014533 0.000025960 30 6 -0.000017044 0.000020544 0.000006815 31 6 0.000064403 -0.000133266 -0.000059225 32 1 -0.000003410 -0.000010704 -0.000005625 33 1 0.000018789 0.000023203 0.000023421 34 1 0.000388273 0.000013318 -0.000038330 35 1 0.000006555 -0.000076917 0.000038192 36 1 -0.000017449 0.000002141 -0.000008073 37 1 0.000013178 -0.000021208 0.000012778 38 1 -0.000014791 0.000002483 0.000000344 39 1 0.000001256 -0.000001748 -0.000017207 40 1 -0.000000522 -0.000011235 0.000023928 41 1 -0.000009753 0.000004788 -0.000014930 42 1 0.000003583 0.000001999 -0.000007647 43 1 0.000004714 0.000001372 0.000001383 44 1 0.000027484 0.000022168 -0.000008327 45 1 -0.000001910 0.000065490 -0.000065392 46 1 -0.000028975 -0.000030134 -0.000032369 47 1 0.000009355 0.000019462 0.000003201 48 1 -0.000002424 -0.000011275 0.000012484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388273 RMS 0.000061806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777951 RMS 0.000125932 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= -4.06D-06 DEPred=-4.93D-06 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.7838D-01 4.2807D-02 Trust test= 8.24D-01 RLast= 1.43D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00330 0.00577 0.00722 0.00819 Eigenvalues --- 0.01030 0.01175 0.01265 0.01517 0.01569 Eigenvalues --- 0.01716 0.01800 0.01824 0.02030 0.02070 Eigenvalues --- 0.02080 0.02137 0.02145 0.02155 0.02174 Eigenvalues --- 0.02183 0.02183 0.02205 0.02212 0.02218 Eigenvalues --- 0.02232 0.02236 0.02241 0.02251 0.02262 Eigenvalues --- 0.02265 0.02270 0.02372 0.02471 0.02507 Eigenvalues --- 0.02739 0.02894 0.04172 0.04468 0.05011 Eigenvalues --- 0.05394 0.05559 0.05619 0.05640 0.05904 Eigenvalues --- 0.06830 0.07387 0.08497 0.09563 0.12722 Eigenvalues --- 0.15679 0.15719 0.15891 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16013 0.16023 0.16235 0.16836 Eigenvalues --- 0.18477 0.18815 0.20349 0.21803 0.22029 Eigenvalues --- 0.22293 0.22726 0.22926 0.23479 0.23587 Eigenvalues --- 0.23851 0.24066 0.24578 0.24873 0.24985 Eigenvalues --- 0.24998 0.25000 0.25095 0.25767 0.25812 Eigenvalues --- 0.26277 0.27471 0.29123 0.29335 0.30179 Eigenvalues --- 0.30411 0.32037 0.33452 0.34409 0.34424 Eigenvalues --- 0.34497 0.34549 0.34584 0.34759 0.35328 Eigenvalues --- 0.35399 0.35419 0.35452 0.35481 0.35495 Eigenvalues --- 0.35643 0.35786 0.35860 0.35906 0.36004 Eigenvalues --- 0.37309 0.38999 0.41135 0.41733 0.42460 Eigenvalues --- 0.42939 0.43168 0.45371 0.45549 0.46594 Eigenvalues --- 0.46736 0.46843 0.47017 0.47089 0.47610 Eigenvalues --- 0.47754 0.48117 0.48404 0.49895 0.52074 Eigenvalues --- 0.52668 0.53744 0.54477 0.56537 0.59633 Eigenvalues --- 0.63389 0.64474 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.92007976D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60578 0.17429 0.37284 -0.04756 2.95050 RFO-DIIS coefs: -0.98328 -0.70907 -0.49957 -0.86392 Iteration 1 RMS(Cart)= 0.00077961 RMS(Int)= 0.00000983 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00006 -0.00007 -0.00003 -0.00009 3.27761 R2 3.23740 -0.00007 0.00004 -0.00006 -0.00003 3.23737 R3 2.55604 0.00004 0.00003 -0.00002 0.00001 2.55605 R4 2.53784 0.00005 0.00002 -0.00005 -0.00003 2.53782 R5 2.65003 0.00036 0.00017 -0.00009 0.00008 2.65012 R6 1.84793 -0.00011 -0.00003 0.00015 0.00012 1.84805 R7 2.54844 -0.00002 -0.00002 -0.00004 -0.00005 2.54839 R8 2.54051 0.00013 -0.00001 0.00005 0.00005 2.54055 R9 2.72993 0.00019 -0.00008 0.00010 0.00002 2.72995 R10 2.49598 0.00003 0.00001 0.00000 0.00001 2.49599 R11 2.56469 0.00000 -0.00005 0.00007 0.00002 2.56470 R12 2.49723 0.00005 -0.00002 -0.00000 -0.00002 2.49721 R13 2.46504 0.00003 -0.00009 0.00016 0.00007 2.46510 R14 2.60327 -0.00001 -0.00010 0.00007 -0.00004 2.60324 R15 2.19669 0.00007 -0.00004 0.00005 0.00002 2.19670 R16 2.04450 -0.00001 -0.00001 0.00001 -0.00000 2.04450 R17 2.04312 -0.00002 0.00003 -0.00004 -0.00001 2.04311 R18 2.93315 0.00027 -0.00018 0.00028 0.00011 2.93326 R19 2.06208 -0.00001 0.00006 -0.00009 -0.00003 2.06205 R20 2.06241 -0.00008 0.00011 -0.00013 -0.00002 2.06239 R21 2.95401 0.00076 -0.00033 0.00053 0.00020 2.95422 R22 2.87854 0.00018 0.00005 0.00009 0.00014 2.87868 R23 2.89673 0.00007 0.00006 -0.00002 0.00004 2.89677 R24 2.84101 0.00025 -0.00035 0.00036 0.00001 2.84102 R25 2.06659 -0.00006 0.00010 -0.00013 -0.00003 2.06656 R26 2.06455 -0.00001 -0.00001 0.00001 0.00001 2.06455 R27 2.06536 -0.00002 0.00007 -0.00010 -0.00003 2.06532 R28 2.06505 -0.00002 -0.00006 0.00006 0.00000 2.06505 R29 2.59075 0.00002 0.00007 -0.00005 0.00002 2.59077 R30 2.04209 0.00000 -0.00003 0.00003 0.00000 2.04209 R31 2.77545 0.00004 -0.00001 0.00002 0.00000 2.77546 R32 2.70003 -0.00003 0.00013 -0.00018 -0.00005 2.69998 R33 2.64999 0.00008 -0.00013 0.00019 0.00006 2.65005 R34 2.64887 0.00006 -0.00019 0.00025 0.00005 2.64892 R35 2.61653 -0.00000 0.00008 -0.00010 -0.00003 2.61651 R36 2.05049 -0.00001 0.00002 -0.00003 -0.00001 2.05048 R37 2.64929 0.00006 -0.00017 0.00023 0.00007 2.64935 R38 2.04963 0.00000 -0.00002 0.00002 0.00001 2.04963 R39 2.64751 0.00003 -0.00010 0.00013 0.00003 2.64754 R40 2.61847 -0.00002 0.00008 -0.00010 -0.00002 2.61845 R41 2.04987 0.00001 -0.00004 0.00005 0.00001 2.04989 R42 2.04898 -0.00002 0.00001 -0.00001 -0.00000 2.04898 R43 2.63626 0.00004 -0.00002 0.00003 0.00001 2.63627 R44 2.63815 0.00001 0.00001 -0.00000 0.00001 2.63816 R45 2.61921 0.00003 -0.00004 0.00007 0.00003 2.61925 R46 2.04633 -0.00002 -0.00003 0.00003 -0.00000 2.04632 R47 2.61860 0.00000 -0.00007 0.00008 0.00002 2.61861 R48 2.62831 -0.00003 0.00004 -0.00005 -0.00001 2.62829 R49 2.04872 0.00001 -0.00002 0.00003 0.00001 2.04873 R50 2.61728 -0.00001 -0.00001 -0.00001 -0.00001 2.61727 R51 2.04926 -0.00000 0.00001 -0.00001 -0.00000 2.04926 A1 1.56504 0.00005 -0.00023 0.00021 -0.00001 1.56503 A2 1.85206 0.00063 0.00102 -0.00068 0.00034 1.85240 A3 1.91397 -0.00004 0.00003 -0.00001 0.00002 1.91399 A4 2.11137 -0.00001 0.00010 -0.00001 0.00008 2.11144 A5 2.25719 0.00005 -0.00010 0.00004 -0.00008 2.25712 A6 1.78796 0.00002 -0.00009 0.00006 -0.00003 1.78793 A7 1.78478 -0.00004 -0.00007 0.00003 -0.00003 1.78475 A8 1.96018 0.00003 -0.00011 0.00003 -0.00007 1.96011 A9 2.00988 0.00004 0.00010 -0.00006 0.00004 2.00992 A10 2.12170 -0.00003 -0.00002 -0.00002 -0.00004 2.12166 A11 2.15158 -0.00002 -0.00007 0.00008 0.00001 2.15159 A12 1.92818 0.00002 0.00004 -0.00002 0.00000 1.92818 A13 2.14571 0.00001 0.00012 -0.00014 -0.00004 2.14567 A14 2.20924 -0.00003 -0.00010 0.00016 0.00004 2.20929 A15 1.96536 0.00014 0.00013 -0.00009 0.00003 1.96540 A16 1.89972 -0.00008 -0.00027 0.00026 0.00000 1.89973 A17 1.85854 -0.00005 -0.00003 0.00012 0.00010 1.85865 A18 1.92956 -0.00001 -0.00005 0.00003 -0.00003 1.92954 A19 1.91265 -0.00003 0.00004 -0.00006 -0.00002 1.91263 A20 1.89557 0.00001 0.00017 -0.00027 -0.00009 1.89548 A21 1.91716 -0.00015 -0.00023 0.00024 -0.00001 1.91715 A22 1.92541 0.00036 -0.00004 0.00024 0.00019 1.92559 A23 1.87260 -0.00008 0.00041 -0.00024 0.00018 1.87278 A24 1.90750 0.00009 -0.00028 0.00028 -0.00001 1.90750 A25 1.91410 0.00005 0.00015 -0.00032 -0.00017 1.91393 A26 1.92687 -0.00028 0.00003 -0.00021 -0.00017 1.92669 A27 1.94546 -0.00010 0.00041 -0.00038 0.00000 1.94547 A28 1.92526 0.00078 -0.00050 0.00054 0.00003 1.92529 A29 1.88562 -0.00026 -0.00006 0.00008 0.00003 1.88565 A30 1.91120 -0.00040 -0.00029 0.00041 0.00008 1.91128 A31 1.90380 0.00014 0.00029 -0.00031 -0.00003 1.90377 A32 1.89144 -0.00016 0.00024 -0.00036 -0.00012 1.89132 A33 1.92322 0.00008 0.00007 -0.00006 0.00001 1.92323 A34 1.92658 -0.00003 0.00003 -0.00003 0.00000 1.92658 A35 1.93062 0.00000 0.00003 -0.00002 -0.00001 1.93061 A36 1.89687 -0.00002 -0.00009 0.00009 0.00001 1.89689 A37 1.89614 -0.00003 -0.00003 0.00005 -0.00000 1.89613 A38 1.88956 0.00000 0.00002 -0.00002 -0.00001 1.88955 A39 1.98220 -0.00007 0.00030 -0.00021 0.00005 1.98226 A40 2.14417 -0.00033 0.00016 0.00008 0.00018 2.14435 A41 2.15655 0.00040 -0.00029 0.00013 -0.00022 2.15632 A42 1.92759 -0.00003 0.00016 -0.00015 -0.00000 1.92759 A43 2.10653 -0.00000 -0.00010 0.00005 -0.00005 2.10648 A44 2.24882 0.00003 -0.00006 0.00011 0.00006 2.24888 A45 1.98965 0.00003 -0.00007 0.00010 0.00003 1.98968 A46 2.08889 -0.00003 -0.00002 -0.00001 -0.00003 2.08886 A47 2.20457 0.00000 0.00010 -0.00010 -0.00000 2.20457 A48 2.11439 0.00005 0.00010 -0.00014 -0.00004 2.11435 A49 2.09349 -0.00004 0.00000 -0.00001 -0.00000 2.09349 A50 2.07530 -0.00000 -0.00010 0.00015 0.00004 2.07534 A51 2.10842 -0.00001 0.00007 -0.00009 -0.00002 2.10840 A52 2.09842 0.00003 -0.00010 0.00014 0.00003 2.09845 A53 2.07620 -0.00002 0.00004 -0.00005 -0.00001 2.07618 A54 2.09005 -0.00002 0.00009 -0.00012 -0.00004 2.09001 A55 2.09953 -0.00001 0.00008 -0.00010 -0.00002 2.09952 A56 2.09357 0.00002 -0.00017 0.00022 0.00005 2.09362 A57 2.09370 -0.00002 0.00009 -0.00015 -0.00005 2.09365 A58 2.09518 -0.00001 0.00011 -0.00012 -0.00001 2.09516 A59 2.09430 0.00003 -0.00020 0.00027 0.00007 2.09437 A60 2.08982 -0.00002 0.00014 -0.00018 -0.00004 2.08978 A61 2.09353 0.00002 -0.00017 0.00023 0.00006 2.09359 A62 2.09983 -0.00001 0.00003 -0.00005 -0.00002 2.09981 A63 2.10845 0.00001 0.00001 -0.00002 -0.00001 2.10843 A64 2.08318 0.00000 -0.00013 0.00019 0.00006 2.08324 A65 2.09153 -0.00001 0.00012 -0.00016 -0.00005 2.09148 A66 2.10009 -0.00002 0.00005 0.00001 0.00004 2.10013 A67 2.14007 0.00008 -0.00003 0.00004 -0.00001 2.14007 A68 2.04291 -0.00006 0.00003 -0.00005 -0.00003 2.04288 A69 2.09437 0.00003 -0.00002 0.00004 0.00002 2.09439 A70 2.08674 -0.00001 0.00007 -0.00010 -0.00004 2.08670 A71 2.10207 -0.00002 -0.00002 0.00006 0.00003 2.10210 A72 2.06986 0.00000 -0.00002 0.00004 0.00002 2.06987 A73 2.07630 0.00001 -0.00005 0.00006 0.00001 2.07632 A74 2.13703 -0.00001 0.00007 -0.00010 -0.00003 2.13699 A75 2.06242 -0.00000 -0.00006 0.00009 0.00003 2.06245 A76 2.10100 -0.00000 0.00004 -0.00006 -0.00002 2.10098 A77 2.11976 0.00000 0.00002 -0.00003 -0.00001 2.11975 A78 2.08255 0.00001 0.00004 -0.00007 -0.00003 2.08252 A79 2.11941 -0.00001 0.00000 -0.00001 -0.00001 2.11941 A80 2.08122 -0.00000 -0.00004 0.00008 0.00004 2.08126 A81 2.08246 0.00006 0.00004 -0.00008 -0.00005 2.08241 A82 2.05364 -0.00010 0.00001 -0.00000 0.00000 2.05364 A83 2.14708 0.00004 -0.00004 0.00008 0.00004 2.14713 A84 3.14049 0.00008 0.00026 0.00077 0.00103 3.14152 A85 3.14284 -0.00006 -0.00070 -0.00144 -0.00213 3.14071 D1 0.00176 -0.00001 -0.00049 -0.00026 -0.00075 0.00101 D2 3.11922 -0.00011 -0.00002 -0.00036 -0.00040 3.11881 D3 0.00657 -0.00001 0.00011 0.00051 0.00062 0.00719 D4 -3.11323 0.00002 0.00015 0.00027 0.00043 -3.11280 D5 1.27389 0.00002 0.00032 -0.00046 -0.00014 1.27375 D6 -0.82998 -0.00022 0.00087 -0.00111 -0.00024 -0.83022 D7 -2.92968 -0.00005 0.00061 -0.00085 -0.00025 -2.92993 D8 0.00288 -0.00000 0.00010 -0.00001 0.00007 0.00296 D9 3.10898 0.00002 0.00004 0.00058 0.00066 3.10964 D10 -0.00421 0.00003 0.00032 0.00020 0.00052 -0.00370 D11 -3.13480 0.00002 -0.00014 0.00002 -0.00013 -3.13492 D12 -3.10646 0.00001 0.00030 -0.00046 -0.00014 -3.10660 D13 0.04614 -0.00001 -0.00016 -0.00063 -0.00078 0.04536 D14 -1.56946 0.00002 0.00020 0.00027 0.00047 -1.56899 D15 2.56771 -0.00001 0.00038 0.00011 0.00048 2.56819 D16 0.52718 0.00004 0.00030 0.00022 0.00053 0.52771 D17 1.52892 0.00005 0.00019 0.00099 0.00118 1.53010 D18 -0.61710 0.00001 0.00037 0.00083 0.00119 -0.61591 D19 -2.65762 0.00007 0.00029 0.00094 0.00124 -2.65638 D20 -0.00072 -0.00003 -0.00048 -0.00018 -0.00065 -0.00137 D21 3.13267 0.00002 0.00017 0.00006 0.00023 3.13290 D22 -0.00169 0.00004 0.00067 0.00029 0.00095 -0.00074 D23 -3.13493 0.00000 0.00000 0.00005 0.00005 -3.13488 D24 0.00346 -0.00004 -0.00056 -0.00028 -0.00084 0.00262 D25 3.13355 -0.00003 -0.00007 -0.00010 -0.00017 3.13338 D26 -0.00964 0.00002 0.00072 -0.00008 0.00066 -0.00898 D27 -3.12690 0.00014 0.00031 0.00003 0.00031 -3.12659 D28 0.01503 -0.00003 -0.00065 0.00049 -0.00017 0.01486 D29 -3.13882 -0.00006 -0.00056 0.00028 -0.00028 -3.13909 D30 0.92511 -0.00018 0.00055 -0.00041 0.00015 0.92526 D31 3.03977 0.00023 0.00014 0.00022 0.00036 3.04013 D32 -1.12888 -0.00002 0.00010 -0.00006 0.00004 -1.12884 D33 3.05434 -0.00018 0.00027 -0.00011 0.00016 3.05450 D34 -1.11419 0.00022 -0.00014 0.00051 0.00037 -1.11382 D35 1.00035 -0.00003 -0.00018 0.00023 0.00005 1.00040 D36 -1.14004 -0.00019 0.00048 -0.00046 0.00001 -1.14002 D37 0.97462 0.00022 0.00007 0.00016 0.00023 0.97485 D38 3.08916 -0.00004 0.00003 -0.00012 -0.00009 3.08907 D39 -1.05352 0.00001 -0.00010 -0.00014 -0.00024 -1.05376 D40 1.07361 -0.00002 -0.00064 0.00050 -0.00012 1.07349 D41 3.13819 0.00007 -0.00065 0.00042 -0.00023 3.13797 D42 3.12003 -0.00008 0.00043 -0.00077 -0.00034 3.11969 D43 -1.03603 -0.00012 -0.00010 -0.00012 -0.00022 -1.03625 D44 1.02856 -0.00003 -0.00011 -0.00021 -0.00033 1.02823 D45 1.01326 -0.00003 0.00041 -0.00042 -0.00002 1.01324 D46 3.14038 -0.00006 -0.00012 0.00022 0.00011 3.14049 D47 -1.07822 0.00003 -0.00013 0.00014 -0.00000 -1.07822 D48 -0.01312 0.00014 -0.00057 0.00019 -0.00038 -0.01350 D49 -3.13808 0.00012 -0.00027 -0.00029 -0.00056 -3.13864 D50 2.06846 -0.00006 -0.00054 0.00015 -0.00038 2.06808 D51 -1.05650 -0.00008 -0.00023 -0.00033 -0.00056 -1.05706 D52 -2.11190 -0.00009 -0.00078 0.00016 -0.00061 -2.11251 D53 1.04633 -0.00011 -0.00047 -0.00032 -0.00079 1.04553 D54 1.00464 0.00032 -0.00062 0.00055 -0.00006 1.00458 D55 3.09993 0.00032 -0.00064 0.00061 -0.00004 3.09989 D56 -1.09232 0.00030 -0.00059 0.00054 -0.00006 -1.09238 D57 -1.13059 -0.00032 -0.00001 -0.00017 -0.00016 -1.13075 D58 0.96469 -0.00032 -0.00003 -0.00011 -0.00014 0.96455 D59 3.05563 -0.00034 0.00001 -0.00017 -0.00016 3.05547 D60 3.08534 0.00003 -0.00027 0.00022 -0.00005 3.08529 D61 -1.10256 0.00003 -0.00029 0.00027 -0.00002 -1.10258 D62 0.98837 0.00001 -0.00024 0.00021 -0.00004 0.98833 D63 2.38339 -0.00008 -0.00045 0.00003 -0.00043 2.38296 D64 -0.78475 -0.00020 0.00005 -0.00009 -0.00005 -0.78480 D65 -1.75254 0.00004 -0.00054 0.00019 -0.00035 -1.75289 D66 1.36250 -0.00008 -0.00004 0.00007 0.00004 1.36254 D67 0.32237 -0.00012 -0.00025 -0.00016 -0.00041 0.32197 D68 -2.84577 -0.00024 0.00026 -0.00028 -0.00002 -2.84579 D69 -0.01341 0.00003 0.00028 -0.00067 -0.00039 -0.01381 D70 3.14139 0.00006 0.00017 -0.00045 -0.00028 3.14111 D71 3.10412 -0.00001 0.00022 -0.00041 -0.00019 3.10393 D72 -0.02427 0.00002 0.00011 -0.00018 -0.00007 -0.02433 D73 2.86448 0.00002 0.00018 -0.00021 -0.00003 2.86446 D74 -0.27721 0.00000 0.00012 -0.00013 -0.00002 -0.27722 D75 -0.29100 -0.00001 0.00029 -0.00045 -0.00015 -0.29115 D76 2.85049 -0.00003 0.00023 -0.00037 -0.00014 2.85035 D77 3.13156 -0.00002 -0.00006 0.00010 0.00003 3.13159 D78 -0.02919 -0.00001 -0.00012 0.00019 0.00007 -0.02913 D79 -0.00993 0.00000 -0.00000 0.00002 0.00002 -0.00992 D80 3.11250 0.00001 -0.00006 0.00012 0.00006 3.11255 D81 -3.13471 0.00002 0.00010 -0.00013 -0.00004 -3.13475 D82 -0.00182 0.00001 0.00018 -0.00025 -0.00007 -0.00190 D83 0.00679 -0.00000 0.00003 -0.00006 -0.00003 0.00676 D84 3.13967 -0.00001 0.00011 -0.00018 -0.00006 3.13961 D85 0.00635 -0.00000 -0.00003 0.00002 -0.00002 0.00633 D86 3.13820 0.00001 -0.00004 0.00009 0.00004 3.13824 D87 -3.11632 -0.00001 0.00002 -0.00008 -0.00006 -3.11638 D88 0.01553 -0.00000 0.00001 -0.00001 0.00000 0.01553 D89 3.13826 0.00001 0.00002 0.00006 0.00009 3.13835 D90 0.00049 0.00000 0.00006 -0.00003 0.00003 0.00051 D91 0.00638 0.00000 0.00003 -0.00000 0.00003 0.00641 D92 -3.13140 -0.00001 0.00007 -0.00009 -0.00003 -3.13143 D93 -3.14136 -0.00001 0.00001 -0.00010 -0.00009 -3.14145 D94 0.00383 -0.00000 -0.00005 0.00001 -0.00004 0.00379 D95 -0.00358 -0.00000 -0.00003 -0.00001 -0.00004 -0.00362 D96 -3.14158 0.00000 -0.00009 0.00010 0.00002 -3.14157 D97 -0.00012 0.00000 -0.00002 0.00005 0.00004 -0.00008 D98 -3.13296 0.00001 -0.00009 0.00017 0.00007 -3.13289 D99 3.13787 -0.00001 0.00003 -0.00006 -0.00002 3.13785 D100 0.00502 0.00000 -0.00004 0.00006 0.00002 0.00504 D101 -3.12568 -0.00001 0.00008 -0.00012 -0.00006 -3.12574 D102 0.01579 -0.00001 -0.00004 0.00001 -0.00002 0.01576 D103 0.00018 0.00001 -0.00021 0.00033 0.00011 0.00029 D104 -3.14154 0.00001 -0.00033 0.00046 0.00015 -3.14139 D105 -0.01363 0.00002 -0.00037 0.00043 0.00006 -0.01357 D106 3.12588 0.00000 0.00006 -0.00001 0.00003 3.12591 D107 -3.13910 0.00000 -0.00010 -0.00003 -0.00012 -3.13922 D108 0.00041 -0.00002 0.00033 -0.00048 -0.00014 0.00026 D109 3.14071 0.00000 0.00007 -0.00008 -0.00001 3.14070 D110 -0.00051 -0.00000 -0.00004 0.00002 -0.00002 -0.00053 D111 -0.00076 -0.00000 0.00016 -0.00022 -0.00005 -0.00080 D112 3.14120 -0.00000 0.00005 -0.00012 -0.00006 3.14115 D113 -3.14097 -0.00001 0.00008 -0.00014 -0.00006 -3.14103 D114 0.00070 -0.00000 -0.00005 0.00004 -0.00000 0.00070 D115 0.00025 -0.00000 0.00018 -0.00024 -0.00005 0.00020 D116 -3.14126 -0.00000 0.00005 -0.00005 0.00001 -3.14125 D117 0.00032 -0.00000 -0.00007 0.00010 0.00003 0.00035 D118 -3.14055 0.00000 -0.00005 0.00011 0.00006 -3.14050 D119 -3.14135 -0.00000 0.00004 -0.00009 -0.00003 -3.14138 D120 0.00096 -0.00000 0.00007 -0.00008 -0.00000 0.00095 D121 3.13887 -0.00001 0.00022 -0.00017 0.00005 3.13892 D122 -0.00067 0.00001 -0.00019 0.00027 0.00007 -0.00059 D123 -0.00342 -0.00001 0.00020 -0.00018 0.00002 -0.00340 D124 3.14022 0.00001 -0.00021 0.00026 0.00004 3.14027 Item Value Threshold Converged? Maximum Force 0.000778 0.000002 NO RMS Force 0.000126 0.000001 NO Maximum Displacement 0.003201 0.000006 NO RMS Displacement 0.000780 0.000004 NO Predicted change in Energy=-1.302640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979027 7.942850 6.680893 2 9 0 -1.993105 10.825067 2.809373 3 9 0 2.381447 9.368014 -0.036860 4 8 0 1.068541 8.407658 4.471702 5 7 0 1.119158 11.178202 5.103038 6 7 0 2.122121 10.897060 5.959549 7 7 0 2.715502 12.580606 4.572354 8 7 0 -0.495884 7.382123 6.482642 9 7 0 3.787472 4.275764 11.977086 10 6 0 3.052889 11.763312 5.601987 11 6 0 1.489950 12.178516 4.284928 12 6 0 -0.109474 10.418552 5.121724 13 6 0 -0.062387 9.184458 4.181427 14 6 0 -1.364415 8.340350 4.371495 15 6 0 -1.384054 7.122195 3.441168 16 6 0 -1.486835 7.884079 5.798747 17 6 0 -2.193390 7.250203 8.036577 18 6 0 -0.869842 7.024504 7.759347 19 6 0 2.997238 4.742636 11.263757 20 6 0 0.123289 6.443802 8.672353 21 6 0 -0.114457 6.372923 10.052578 22 6 0 0.821758 5.813316 10.905484 23 6 0 2.026328 5.317401 10.387197 24 6 0 2.279290 5.389723 9.011106 25 6 0 1.333298 5.948570 8.166866 26 6 0 0.064292 9.646460 2.735382 27 6 0 1.178934 9.288651 1.976619 28 6 0 1.296280 9.728432 0.667443 29 6 0 0.337130 10.524355 0.061861 30 6 0 -0.779654 10.888356 0.806652 31 6 0 -0.895128 10.448640 2.114909 32 1 0 4.007762 11.809852 6.108508 33 1 0 0.843811 12.579585 3.516440 34 1 0 0.881260 7.962043 5.321834 35 1 0 -2.220042 8.980806 4.139915 36 1 0 -2.743350 7.032050 8.940850 37 1 0 -1.032023 6.774178 10.470228 38 1 0 0.630674 5.765555 11.972068 39 1 0 3.211536 5.005772 8.610871 40 1 0 1.523968 5.997992 7.100635 41 1 0 1.948223 8.667124 2.417644 42 1 0 0.462821 10.849166 -0.964813 43 1 0 -1.562872 11.508722 0.385129 44 1 0 -0.935347 11.077239 4.848302 45 1 0 -0.253913 10.088298 6.151846 46 1 0 -0.504838 6.498300 3.618152 47 1 0 -2.280362 6.522386 3.618204 48 1 0 -1.383933 7.437164 2.394765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926244 0.000000 3 F 8.711716 5.418556 0.000000 4 O 4.634585 4.240386 4.793030 0.000000 5 N 5.454562 3.882240 5.593632 2.842017 0.000000 6 N 5.938806 5.183037 6.193719 3.085586 1.348550 7 N 7.640836 5.325505 5.628250 4.487327 2.190132 8 N 2.553374 5.252470 7.397750 2.746458 4.349929 9 N 9.342520 12.663151 13.124132 8.988656 10.100302 10 C 7.221079 5.843034 6.163188 4.059014 2.081014 11 C 6.607063 4.017557 5.231782 3.798926 1.344404 12 C 4.098103 3.010031 5.824029 2.419492 1.444629 13 C 4.036795 2.881284 4.878521 1.402382 2.494079 14 C 2.845751 3.001548 5.875472 2.435948 3.841444 15 C 3.703138 3.805439 5.596372 2.954596 5.047680 16 C 1.734437 4.223988 7.156814 2.926625 4.257518 17 C 1.713145 6.335884 9.518122 4.968725 5.916739 18 C 2.540686 6.340997 8.766058 4.059440 5.316512 19 C 8.182894 11.548857 12.226090 7.955142 9.104842 20 C 3.979626 7.618998 9.460480 4.732410 6.012180 21 C 4.694539 8.707176 10.816509 6.056882 7.007885 22 C 6.068612 9.929154 11.610486 6.941546 7.908149 23 C 6.758939 10.193804 11.189037 6.742413 7.943191 24 C 6.292714 9.287508 9.884479 5.583909 7.079929 25 C 4.978094 7.971694 8.949432 4.446510 6.064812 26 C 5.266036 2.372229 3.623819 2.357531 3.010776 27 C 6.421060 3.621586 2.346579 2.648352 3.653556 28 C 7.591320 4.075602 1.342956 4.033447 4.669873 29 C 7.840450 3.615141 2.350766 4.945913 5.143204 30 C 6.929644 2.342512 3.607702 4.796069 4.706213 31 C 5.609798 1.352602 4.066178 3.684572 3.676754 32 H 8.006033 6.918418 6.809775 4.784671 3.123137 33 H 6.791699 3.409746 5.030354 4.285790 2.134709 34 H 4.092582 4.771932 5.739593 0.977943 3.232359 35 H 2.847803 2.285419 6.226482 3.354602 4.111740 36 H 2.447960 7.248783 10.598092 6.032918 6.843854 37 H 4.417655 8.719064 11.348069 6.562237 7.268407 38 H 6.765138 10.790637 12.659276 7.964166 8.758935 39 H 7.118590 9.726760 9.721186 5.770441 7.401475 40 H 4.922969 7.354277 7.939531 3.595163 5.566762 41 H 6.555735 4.510458 2.589116 2.249514 3.768846 42 H 8.874109 4.502958 2.595387 5.990287 6.112108 43 H 7.372760 2.555278 4.507589 5.765501 5.437021 44 H 4.166463 2.310773 6.147145 3.359175 2.072698 45 H 3.508431 3.839238 6.764911 2.719618 2.042844 46 H 4.193891 4.646501 5.470376 2.617197 5.171435 47 H 3.447595 4.387457 6.571876 3.936732 5.952990 48 H 4.601189 3.467113 4.880478 3.357104 5.253149 6 7 8 9 10 6 N 0.000000 7 N 2.260693 0.000000 8 N 4.413883 6.402064 0.000000 9 N 9.100864 11.178085 7.627943 0.000000 10 C 1.320822 1.357182 5.706502 9.861282 0.000000 11 C 2.201392 1.321464 5.637276 11.265053 2.085621 12 C 2.431242 3.599552 3.349823 9.995800 3.469808 13 C 3.296483 4.404919 2.954983 9.984438 4.286423 14 C 4.605932 5.887770 2.475780 10.045288 5.722180 15 C 5.734554 6.919551 3.179147 10.378283 6.774627 16 C 4.704092 6.420362 1.304475 8.888764 5.974635 17 C 6.019738 8.031890 2.305134 7.755359 7.336131 18 C 5.214193 7.340428 1.377574 6.858241 6.519074 19 C 8.171744 10.309608 6.482889 1.162445 9.019348 20 C 5.584455 7.822398 2.461433 5.389609 6.804917 21 C 6.497922 8.750820 3.729398 4.829788 7.674382 22 C 7.210941 9.459969 4.874306 3.508256 8.276924 23 C 7.123611 9.329603 5.086273 2.591213 8.093320 24 C 6.298211 8.461772 4.250221 3.508925 7.269332 25 C 5.475587 7.669088 2.870120 4.831049 6.583831 26 C 4.024166 4.360343 4.413953 11.318814 4.650828 27 C 4.397762 4.464958 5.171471 11.486638 4.772729 28 C 5.482161 5.039586 6.521776 12.800221 5.619265 29 C 6.173153 5.498124 7.196803 13.889649 6.293119 30 C 5.913774 5.409283 6.677654 13.760946 6.200740 31 C 4.907762 4.860140 5.351637 12.541678 5.429080 32 H 2.100243 2.150295 6.326736 9.552550 1.081903 33 H 3.230131 2.148996 6.132434 12.214791 3.145764 34 H 3.249730 5.025663 1.892170 8.144145 4.386810 35 H 5.083058 6.124145 3.319168 10.938414 6.138713 36 H 6.891971 8.925766 3.349095 7.711516 8.193243 37 H 6.876992 9.085343 4.069138 5.633846 8.079464 38 H 8.044075 10.273616 5.832342 3.490683 9.078444 39 H 6.551611 8.598475 4.890947 3.492280 7.398844 40 H 5.065643 7.151417 2.525378 5.645290 6.149997 41 H 4.189027 4.532861 4.914173 10.679411 4.576757 42 H 7.120559 6.223559 8.270677 14.891463 7.118074 43 H 6.710250 6.081634 7.439553 14.673627 6.970342 44 H 3.258135 3.957898 4.064245 10.926329 4.116402 45 H 2.517262 4.186146 2.737035 9.167975 3.747393 46 H 5.633129 6.948060 2.997754 9.655847 6.656829 47 H 6.633364 7.910188 3.482602 10.570564 7.736036 48 H 6.080377 6.928366 4.183587 11.338376 6.977622 11 12 13 14 15 11 C 0.000000 12 C 2.521083 0.000000 13 C 3.374144 1.552212 0.000000 14 C 4.783974 2.540992 1.563304 0.000000 15 C 5.876922 3.913412 2.558850 1.532905 0.000000 16 C 5.440137 2.962944 2.517094 1.503402 2.479760 17 C 7.206257 4.783044 4.810894 3.912601 4.667890 18 C 6.648613 4.365178 4.256630 3.667914 4.349785 19 C 10.308652 8.921449 8.902275 8.914642 9.276364 20 C 7.348756 5.334771 5.264417 4.930267 5.486128 21 C 8.339354 6.378124 6.509828 6.140673 6.773775 22 C 9.208367 7.451662 7.573589 7.338818 7.892704 23 C 9.197842 7.636007 7.604502 7.538171 7.945773 24 C 8.309485 6.791363 6.573376 6.596118 6.888088 25 C 7.342086 5.597787 5.320022 5.234797 5.576165 26 C 3.293160 2.514150 1.523332 2.534560 2.994621 27 C 3.711649 3.581669 2.532373 3.619852 3.661604 28 C 4.373399 4.721550 3.806569 4.767187 4.655127 29 C 4.679694 5.080636 4.350375 5.122312 5.094790 30 C 4.349026 4.392005 3.847967 4.420677 4.635724 31 C 3.659241 3.107908 2.561661 3.123668 3.614312 32 H 3.130613 4.456578 5.212720 6.626835 7.626304 33 H 1.081168 2.855828 3.576351 4.855769 5.895096 34 H 4.384556 2.656320 1.919713 2.467654 3.061682 35 H 4.900043 2.735975 2.167642 1.093577 2.154428 36 H 8.129241 5.743816 5.871332 4.948951 5.665891 37 H 8.592157 6.537512 6.804313 6.305388 7.046469 38 H 10.047714 8.314170 8.536002 8.269139 8.869941 39 H 8.551369 7.245788 6.913752 7.073263 7.233569 40 H 6.791778 5.111318 4.603463 4.612765 4.807507 41 H 4.003328 3.822782 2.724173 3.859778 3.812935 42 H 5.511982 6.128530 5.434232 6.173259 6.059201 43 H 4.997677 5.073083 4.697397 5.095987 5.349109 44 H 2.722548 1.091190 2.188470 2.811050 4.221817 45 H 3.300826 1.091367 2.176272 2.730968 4.174059 46 H 6.057114 4.217276 2.780016 2.167844 1.092515 47 H 6.830196 4.706743 3.510450 2.170576 1.092923 48 H 5.857674 4.236653 2.826956 2.173382 1.092779 16 17 18 19 20 16 C 0.000000 17 C 2.430823 0.000000 18 C 2.227891 1.370976 0.000000 19 C 7.735755 6.606451 5.695798 0.000000 20 C 3.595067 2.534066 1.468708 4.227165 0.000000 21 C 4.718272 3.025862 2.500815 3.715836 1.402344 22 C 5.974648 4.402997 3.771825 2.451006 2.423271 23 C 6.323292 5.202610 4.267036 1.428768 2.798397 24 C 5.542992 4.941250 3.762505 2.451246 2.423671 25 C 4.160208 3.761482 2.485464 3.716680 1.401747 26 C 3.859558 6.240340 5.743473 10.265615 6.745971 27 C 4.867013 7.228480 6.539403 10.498734 7.351218 28 C 6.121900 8.521946 7.892935 11.833566 8.731740 29 C 6.573414 8.984414 8.541489 12.883591 9.530856 30 C 5.869140 8.216242 7.954713 12.703773 9.079572 31 C 4.527445 6.854316 6.601896 11.463438 7.750869 32 H 6.760048 7.934868 7.029641 8.805867 7.103303 33 H 5.717396 7.619615 7.197068 11.228354 8.046764 34 H 2.416898 4.162933 3.144329 7.081553 3.755736 35 H 2.119464 4.263763 4.330178 9.794448 5.698296 36 H 3.489641 1.080628 2.214958 6.602398 2.938664 37 H 4.823014 2.738253 2.727241 4.581681 2.162464 38 H 6.861624 5.066321 4.645807 2.673703 3.406696 39 H 6.186064 5.880519 4.632280 2.674503 3.407196 40 H 3.783804 4.032712 2.686625 4.591081 2.151964 41 H 4.883098 7.122712 6.258872 9.734257 6.884397 42 H 7.637974 10.051518 9.618472 13.901471 10.601768 43 H 6.515450 8.779362 8.658383 13.598495 9.857720 44 H 3.376945 5.137507 4.990305 9.836183 6.100231 45 H 2.550169 3.920276 3.514294 8.079463 4.447200 46 H 2.764000 4.789473 4.190420 8.590819 5.093375 47 H 2.690476 4.478761 4.403493 9.459125 5.597154 48 H 3.434737 5.702651 5.404935 10.252520 6.531968 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410198 1.401978 0.000000 24 C 2.789511 2.427447 1.401016 0.000000 25 C 2.414949 2.789264 2.410091 1.385624 0.000000 26 C 8.018064 9.056341 9.007808 7.900047 6.692218 27 C 8.683055 9.588021 9.339525 8.117661 7.035561 28 C 10.066299 10.971362 10.698775 9.455550 8.398218 29 C 10.828331 11.832705 11.686673 10.498829 9.360623 30 C 10.311100 11.415207 11.432232 10.339496 9.112563 31 C 8.956981 10.085045 10.163428 9.122889 7.864013 32 H 7.880899 8.313846 8.024037 7.254704 6.763448 33 H 9.064327 10.019024 10.067023 9.162209 8.113964 34 H 5.088879 5.983118 5.827796 4.709782 3.514629 35 H 6.796626 8.065882 8.395280 7.541112 6.167415 36 H 2.929414 4.249128 5.270841 5.284798 4.288594 37 H 1.085065 2.132887 3.388599 3.874345 3.403212 38 H 2.146755 1.084618 2.158820 3.409762 3.873853 39 H 3.874255 3.410046 2.158047 1.084753 2.147973 40 H 3.396907 3.873510 3.393680 2.142523 1.084272 41 H 8.234696 9.025329 8.645260 7.370529 6.389227 42 H 11.906003 12.899324 12.724508 11.516251 10.400054 43 H 11.042369 12.198441 12.298625 11.252193 9.992924 44 H 7.063211 8.214972 8.522125 7.746656 6.516354 45 H 5.388800 6.483025 6.774891 6.055501 4.869999 46 H 6.447477 7.438701 7.322657 6.169625 4.936775 47 H 6.790777 7.951753 8.112881 7.152395 5.837647 48 H 7.834940 8.940598 8.944398 7.834998 6.551061 26 27 28 29 30 26 C 0.000000 27 C 1.395054 0.000000 28 C 2.408503 1.386045 0.000000 29 C 2.827164 2.429382 1.385710 0.000000 30 C 2.444290 2.786386 2.382081 1.390833 0.000000 31 C 1.396054 2.380427 2.723257 2.395662 1.384999 32 H 5.622206 5.606356 6.425701 7.189435 7.202652 33 H 3.133836 3.648781 4.055933 4.051520 3.583134 34 H 3.192872 3.610951 4.995571 5.876125 5.631058 35 H 2.762968 4.040750 4.998153 5.054918 4.101720 36 H 7.295604 8.305244 9.593662 10.026066 9.213706 37 H 8.323446 9.129748 10.499677 11.147759 10.505944 38 H 10.034868 10.612341 11.997582 12.829083 12.365219 39 H 8.121730 8.154006 9.437678 10.573672 10.556526 40 H 5.873449 6.099428 7.440026 8.452271 8.296780 41 H 2.146917 1.082869 2.148164 3.405091 3.869171 42 H 3.911108 3.405884 2.148245 1.084140 2.164109 43 H 3.411652 3.870279 3.379924 2.164137 1.084420 44 H 2.740591 3.989461 4.927375 4.983462 4.049056 45 H 3.459582 4.486090 5.710629 6.134118 5.430249 46 H 3.318750 3.649079 4.731222 5.437392 5.220407 47 H 4.004574 4.723743 5.637206 5.959412 5.405427 48 H 2.663524 3.189222 3.926460 4.235002 3.846814 31 32 33 34 35 31 C 0.000000 32 H 6.468389 0.000000 33 H 3.086928 4.161958 0.000000 34 H 4.429796 5.019911 4.958079 0.000000 35 H 2.830298 7.117893 4.767298 3.471726 0.000000 36 H 7.853820 8.742258 8.547929 5.205762 5.207733 37 H 9.128624 8.353565 9.250766 5.619398 6.808337 38 H 11.019208 9.073014 10.861587 7.008064 8.933479 39 H 9.417379 7.293236 9.429846 4.998749 8.080370 40 H 7.107585 6.397755 7.525054 2.726665 5.628557 41 H 3.368990 5.266964 4.211227 3.173306 4.520956 42 H 3.389562 7.970032 4.818832 6.930549 6.061911 43 H 2.135836 7.992479 4.091941 6.551624 4.573910 44 H 2.805030 5.153559 2.682592 3.637134 2.558766 45 H 4.103397 4.596466 3.789046 2.549215 3.023255 46 H 4.244673 7.401217 6.229866 2.639384 3.062189 47 H 4.426538 8.584836 6.816192 3.869214 2.513891 48 H 3.063697 7.872907 5.715373 3.738226 2.475371 36 37 38 39 40 36 H 0.000000 37 H 2.309575 0.000000 38 H 4.709175 2.457113 0.000000 39 H 6.298838 4.959059 4.305318 0.000000 40 H 4.760848 4.299967 4.958110 2.472489 0.000000 41 H 8.199789 8.792566 10.071844 7.304623 5.406909 42 H 11.089277 12.231118 13.900869 11.549650 9.471609 43 H 9.728026 11.153786 13.116889 11.521552 9.219260 44 H 6.031698 7.080377 9.022996 8.259315 6.076183 45 H 4.828716 5.498843 7.303669 6.624818 4.559788 46 H 5.798875 6.877862 8.462518 6.400494 4.061287 47 H 5.366999 6.969361 8.878850 7.575473 5.184134 48 H 6.698012 8.110271 9.928628 8.103702 5.715970 41 42 43 44 45 41 H 0.000000 42 H 4.290541 0.000000 43 H 4.953139 2.522061 0.000000 44 H 4.475682 5.983243 4.527679 0.000000 45 H 4.562171 7.193015 6.081612 1.772452 0.000000 46 H 3.487481 6.392962 6.056088 4.760808 4.401211 47 H 4.891030 6.873872 5.985909 4.906005 4.820951 48 H 3.551983 5.132155 4.544034 4.412621 4.735095 46 47 48 46 H 0.000000 47 H 1.775687 0.000000 48 H 1.775091 1.771216 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302540 0.0728438 0.0657489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7548945027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000666 0.000101 0.000019 Rot= 1.000000 0.000000 -0.000009 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3488 3411. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1156. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75132000 A.U. after 7 cycles NFock= 7 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 -0.000038067 -0.000012168 0.000006881 2 9 -0.000043386 0.000073338 -0.000027864 3 9 0.000048937 -0.000020391 -0.000029318 4 8 0.000043775 0.000027252 0.000106451 5 7 0.000046938 0.000011804 0.000025111 6 7 -0.000003601 0.000022383 0.000018801 7 7 0.000067123 0.000073926 0.000027573 8 7 -0.000176715 -0.000201151 0.000141660 9 7 0.000011885 -0.000064651 0.000030917 10 6 0.000007028 -0.000018027 -0.000041003 11 6 -0.000021071 0.000039079 -0.000037408 12 6 -0.000037360 0.000065363 0.000049491 13 6 0.000033591 0.000032773 -0.000108330 14 6 -0.000079426 -0.000088606 0.000102706 15 6 -0.000051906 -0.000025478 -0.000012436 16 6 -0.000057985 -0.000042544 0.000036537 17 6 -0.000034999 0.000039517 0.000022392 18 6 -0.000025032 -0.000012235 -0.000081603 19 6 0.000002479 0.000098024 -0.000048736 20 6 -0.000013759 -0.000002454 -0.000011158 21 6 -0.000011235 0.000008681 0.000030046 22 6 -0.000015596 -0.000006039 0.000033116 23 6 -0.000008493 -0.000038658 0.000000382 24 6 0.000024865 -0.000019323 -0.000012634 25 6 0.000023094 -0.000010521 -0.000021812 26 6 -0.000034457 0.000084813 -0.000052854 27 6 -0.000002227 0.000001730 0.000002875 28 6 -0.000027694 0.000017055 0.000010649 29 6 -0.000022035 0.000008513 0.000013603 30 6 -0.000011861 0.000015220 0.000007595 31 6 0.000062007 -0.000126074 -0.000035002 32 1 -0.000002453 -0.000004614 -0.000003255 33 1 0.000016427 0.000026557 0.000018728 34 1 0.000342453 0.000059062 -0.000107801 35 1 0.000009750 -0.000070471 0.000025953 36 1 -0.000010117 0.000010227 -0.000003270 37 1 0.000009894 -0.000015113 0.000008144 38 1 -0.000008849 -0.000001422 -0.000001733 39 1 -0.000002767 -0.000003284 -0.000009167 40 1 -0.000006118 -0.000005461 0.000022469 41 1 -0.000004394 0.000004078 -0.000015064 42 1 0.000003489 0.000001816 -0.000004374 43 1 0.000003499 0.000001054 0.000004117 44 1 0.000022048 0.000034231 -0.000018385 45 1 0.000003163 0.000059800 -0.000053057 46 1 -0.000029917 -0.000029052 -0.000030609 47 1 0.000001164 0.000012510 0.000006219 48 1 -0.000002089 -0.000011068 0.000014459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342453 RMS 0.000053863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766560 RMS 0.000119359 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.10D-06 DEPred=-1.30D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-03 DXNew= 1.7838D-01 1.3604D-02 Trust test= 8.48D-01 RLast= 4.53D-03 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00329 0.00563 0.00714 0.00823 Eigenvalues --- 0.00952 0.01168 0.01248 0.01518 0.01569 Eigenvalues --- 0.01743 0.01802 0.01967 0.02069 0.02077 Eigenvalues --- 0.02115 0.02144 0.02149 0.02172 0.02183 Eigenvalues --- 0.02183 0.02199 0.02213 0.02215 0.02218 Eigenvalues --- 0.02235 0.02239 0.02250 0.02256 0.02265 Eigenvalues --- 0.02269 0.02323 0.02431 0.02480 0.02509 Eigenvalues --- 0.02883 0.04171 0.04395 0.05013 0.05095 Eigenvalues --- 0.05411 0.05575 0.05626 0.05904 0.06237 Eigenvalues --- 0.06965 0.07408 0.08444 0.09571 0.12726 Eigenvalues --- 0.15544 0.15692 0.15851 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16008 0.16017 0.16035 0.16222 0.16864 Eigenvalues --- 0.18557 0.18841 0.20807 0.21837 0.22026 Eigenvalues --- 0.22244 0.22719 0.22904 0.23407 0.23595 Eigenvalues --- 0.23799 0.24007 0.24577 0.24912 0.24983 Eigenvalues --- 0.25000 0.25003 0.25151 0.25646 0.25809 Eigenvalues --- 0.26114 0.27298 0.29154 0.29387 0.29921 Eigenvalues --- 0.30455 0.32147 0.33476 0.34348 0.34433 Eigenvalues --- 0.34504 0.34550 0.34585 0.34762 0.35327 Eigenvalues --- 0.35410 0.35420 0.35453 0.35481 0.35494 Eigenvalues --- 0.35647 0.35791 0.35863 0.35911 0.36019 Eigenvalues --- 0.37752 0.39051 0.41050 0.41730 0.42452 Eigenvalues --- 0.42930 0.43144 0.45395 0.45550 0.46399 Eigenvalues --- 0.46720 0.46778 0.46988 0.47115 0.47615 Eigenvalues --- 0.47749 0.48112 0.48368 0.49889 0.52325 Eigenvalues --- 0.52495 0.53699 0.54406 0.56441 0.59531 Eigenvalues --- 0.63386 0.64109 1.26451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.69861631D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96932 0.00558 0.01747 0.12650 -0.05499 RFO-DIIS coefs: 2.94273 -0.94806 -0.70452 -0.51544 -0.83858 Iteration 1 RMS(Cart)= 0.00060497 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27761 0.00007 -0.00011 0.00004 -0.00007 3.27755 R2 3.23737 -0.00006 0.00006 -0.00009 -0.00004 3.23733 R3 2.55605 0.00004 0.00005 -0.00004 0.00001 2.55606 R4 2.53782 0.00006 -0.00006 0.00001 -0.00005 2.53777 R5 2.65012 0.00026 -0.00004 0.00009 0.00005 2.65016 R6 1.84805 -0.00019 0.00003 0.00004 0.00007 1.84811 R7 2.54839 0.00000 -0.00003 -0.00004 -0.00007 2.54832 R8 2.54055 0.00011 0.00003 0.00004 0.00007 2.54063 R9 2.72995 0.00017 -0.00014 0.00016 0.00003 2.72998 R10 2.49599 0.00002 0.00002 -0.00001 0.00000 2.49600 R11 2.56470 -0.00001 -0.00005 0.00008 0.00003 2.56473 R12 2.49721 0.00006 -0.00007 0.00003 -0.00004 2.49716 R13 2.46510 0.00002 -0.00002 0.00010 0.00008 2.46518 R14 2.60324 0.00000 -0.00006 0.00002 -0.00004 2.60320 R15 2.19670 0.00005 -0.00004 0.00007 0.00003 2.19673 R16 2.04450 -0.00000 -0.00001 -0.00000 -0.00001 2.04449 R17 2.04311 -0.00001 0.00003 -0.00004 -0.00002 2.04310 R18 2.93326 0.00023 -0.00012 0.00026 0.00015 2.93340 R19 2.06205 0.00001 0.00005 -0.00010 -0.00004 2.06201 R20 2.06239 -0.00007 0.00007 -0.00010 -0.00003 2.06236 R21 2.95422 0.00069 -0.00019 0.00042 0.00022 2.95444 R22 2.87868 0.00014 0.00000 0.00015 0.00016 2.87884 R23 2.89677 0.00006 0.00002 0.00001 0.00003 2.89680 R24 2.84102 0.00025 -0.00014 0.00011 -0.00002 2.84100 R25 2.06656 -0.00005 0.00007 -0.00012 -0.00005 2.06651 R26 2.06455 -0.00001 -0.00000 0.00001 0.00001 2.06456 R27 2.06532 -0.00001 0.00004 -0.00007 -0.00004 2.06529 R28 2.06505 -0.00002 -0.00002 0.00002 -0.00000 2.06505 R29 2.59077 0.00001 0.00003 0.00001 0.00003 2.59080 R30 2.04209 0.00000 -0.00002 0.00002 0.00000 2.04210 R31 2.77546 0.00004 -0.00002 0.00003 0.00002 2.77548 R32 2.69998 -0.00001 0.00009 -0.00016 -0.00007 2.69991 R33 2.65005 0.00005 -0.00009 0.00016 0.00007 2.65011 R34 2.64892 0.00003 -0.00012 0.00018 0.00006 2.64898 R35 2.61651 0.00002 0.00002 -0.00004 -0.00002 2.61649 R36 2.05048 -0.00001 0.00002 -0.00004 -0.00002 2.05046 R37 2.64935 0.00004 -0.00010 0.00017 0.00008 2.64943 R38 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64754 0.00001 -0.00007 0.00010 0.00003 2.64757 R40 2.61845 -0.00000 0.00004 -0.00005 -0.00001 2.61844 R41 2.04989 0.00000 -0.00001 0.00002 0.00001 2.04990 R42 2.04898 -0.00002 0.00001 -0.00002 -0.00001 2.04897 R43 2.63627 0.00003 -0.00004 0.00006 0.00002 2.63629 R44 2.63816 0.00001 0.00001 -0.00001 0.00001 2.63816 R45 2.61925 0.00001 -0.00000 0.00003 0.00003 2.61928 R46 2.04632 -0.00001 -0.00001 0.00002 0.00001 2.04633 R47 2.61861 -0.00001 -0.00004 0.00006 0.00003 2.61864 R48 2.62829 -0.00002 0.00003 -0.00005 -0.00002 2.62827 R49 2.04873 0.00001 -0.00002 0.00003 0.00002 2.04874 R50 2.61727 -0.00001 -0.00002 0.00001 -0.00001 2.61726 R51 2.04926 -0.00000 0.00001 -0.00001 -0.00001 2.04925 A1 1.56503 0.00007 -0.00007 0.00005 -0.00002 1.56502 A2 1.85240 0.00053 0.00029 0.00005 0.00034 1.85274 A3 1.91399 -0.00005 -0.00000 0.00004 0.00003 1.91402 A4 2.11144 -0.00001 0.00014 -0.00011 0.00002 2.11146 A5 2.25712 0.00006 -0.00011 0.00009 -0.00003 2.25709 A6 1.78793 0.00003 -0.00003 -0.00002 -0.00005 1.78788 A7 1.78475 -0.00003 -0.00000 -0.00005 -0.00005 1.78470 A8 1.96011 0.00004 0.00000 -0.00011 -0.00010 1.96001 A9 2.00992 0.00003 0.00003 0.00004 0.00007 2.00998 A10 2.12166 -0.00002 -0.00000 -0.00006 -0.00006 2.12159 A11 2.15159 -0.00001 -0.00002 0.00001 -0.00000 2.15158 A12 1.92818 0.00001 0.00002 -0.00000 0.00000 1.92819 A13 2.14567 0.00002 0.00008 -0.00013 -0.00007 2.14559 A14 2.20929 -0.00003 -0.00004 0.00013 0.00007 2.20935 A15 1.96540 0.00014 0.00007 -0.00005 0.00002 1.96542 A16 1.89973 -0.00008 -0.00014 0.00016 0.00003 1.89975 A17 1.85865 -0.00005 0.00002 0.00009 0.00012 1.85876 A18 1.92954 -0.00001 -0.00010 0.00007 -0.00004 1.92950 A19 1.91263 -0.00002 0.00004 -0.00005 -0.00001 1.91261 A20 1.89548 0.00001 0.00011 -0.00023 -0.00012 1.89536 A21 1.91715 -0.00012 -0.00004 0.00007 0.00002 1.91716 A22 1.92559 0.00033 -0.00001 0.00006 0.00004 1.92563 A23 1.87278 -0.00011 0.00015 -0.00002 0.00014 1.87292 A24 1.90750 0.00007 -0.00010 0.00012 0.00002 1.90751 A25 1.91393 0.00004 0.00005 -0.00022 -0.00017 1.91376 A26 1.92669 -0.00022 -0.00002 -0.00002 -0.00004 1.92665 A27 1.94547 -0.00009 0.00014 -0.00012 -0.00001 1.94545 A28 1.92529 0.00077 -0.00021 0.00013 -0.00009 1.92520 A29 1.88565 -0.00026 -0.00007 0.00017 0.00011 1.88576 A30 1.91128 -0.00040 -0.00014 0.00028 0.00010 1.91138 A31 1.90377 0.00014 0.00017 -0.00017 -0.00000 1.90377 A32 1.89132 -0.00015 0.00018 -0.00029 -0.00011 1.89122 A33 1.92323 0.00008 -0.00006 0.00011 0.00004 1.92327 A34 1.92658 -0.00003 0.00008 -0.00010 -0.00001 1.92656 A35 1.93061 0.00000 0.00003 -0.00005 -0.00004 1.93058 A36 1.89689 -0.00002 -0.00003 0.00004 0.00002 1.89691 A37 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0.98833 0.00001 -0.00024 0.00022 -0.00002 0.98831 D63 2.38296 -0.00007 -0.00037 0.00022 -0.00015 2.38282 D64 -0.78480 -0.00020 -0.00013 0.00001 -0.00013 -0.78493 D65 -1.75289 0.00005 -0.00050 0.00034 -0.00016 -1.75304 D66 1.36254 -0.00008 -0.00027 0.00013 -0.00014 1.36240 D67 0.32197 -0.00011 -0.00028 0.00012 -0.00016 0.32181 D68 -2.84579 -0.00024 -0.00005 -0.00009 -0.00015 -2.84594 D69 -0.01381 0.00005 0.00014 0.00010 0.00023 -0.01357 D70 3.14111 0.00007 0.00002 0.00015 0.00017 3.14129 D71 3.10393 -0.00000 0.00005 -0.00017 -0.00011 3.10382 D72 -0.02433 0.00002 -0.00006 -0.00011 -0.00017 -0.02451 D73 2.86446 0.00002 0.00004 -0.00027 -0.00024 2.86422 D74 -0.27722 -0.00000 0.00003 -0.00028 -0.00025 -0.27747 D75 -0.29115 -0.00000 0.00015 -0.00033 -0.00018 -0.29133 D76 2.85035 -0.00002 0.00015 -0.00034 -0.00018 2.85017 D77 3.13159 -0.00002 0.00001 -0.00002 -0.00002 3.13157 D78 -0.02913 -0.00001 -0.00008 0.00013 0.00004 -0.02908 D79 -0.00992 -0.00000 0.00001 -0.00002 -0.00001 -0.00993 D80 3.11255 0.00001 -0.00008 0.00013 0.00005 3.11260 D81 -3.13475 0.00002 0.00001 -0.00001 0.00000 -3.13474 D82 -0.00190 0.00001 0.00007 -0.00011 -0.00005 -0.00195 D83 0.00676 0.00000 0.00000 -0.00001 -0.00000 0.00676 D84 3.13961 -0.00001 0.00006 -0.00012 -0.00006 3.13955 D85 0.00633 0.00000 -0.00002 0.00007 0.00005 0.00638 D86 3.13824 0.00000 -0.00003 0.00008 0.00004 3.13828 D87 -3.11638 -0.00001 0.00006 -0.00007 -0.00001 -3.11639 D88 0.01553 -0.00000 0.00004 -0.00006 -0.00002 0.01550 D89 3.13835 0.00000 0.00001 -0.00010 -0.00009 3.13825 D90 0.00051 -0.00000 0.00003 -0.00011 -0.00008 0.00044 D91 0.00641 -0.00000 0.00003 -0.00011 -0.00008 0.00633 D92 -3.13143 -0.00001 0.00005 -0.00011 -0.00006 -3.13149 D93 -3.14145 -0.00000 0.00000 0.00008 0.00008 -3.14137 D94 0.00379 0.00000 -0.00005 0.00011 0.00007 0.00386 D95 -0.00362 0.00000 -0.00002 0.00008 0.00006 -0.00356 D96 -3.14157 0.00001 -0.00007 0.00011 0.00005 -3.14152 D97 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00010 D98 -3.13289 0.00001 -0.00004 0.00008 0.00003 -3.13286 D99 3.13785 -0.00000 0.00004 -0.00006 -0.00001 3.13784 D100 0.00504 0.00000 -0.00000 0.00005 0.00004 0.00509 D101 -3.12574 -0.00001 0.00007 -0.00009 -0.00003 -3.12577 D102 0.01576 -0.00001 -0.00006 0.00011 0.00005 0.01582 D103 0.00029 0.00000 -0.00014 0.00020 0.00006 0.00035 D104 -3.14139 0.00001 -0.00028 0.00040 0.00014 -3.14125 D105 -0.01357 0.00003 -0.00022 0.00034 0.00011 -0.01346 D106 3.12591 0.00000 0.00001 -0.00001 -0.00001 3.12590 D107 -3.13922 0.00001 -0.00002 0.00004 0.00003 -3.13919 D108 0.00026 -0.00001 0.00020 -0.00031 -0.00010 0.00016 D109 3.14070 0.00000 0.00005 -0.00003 0.00002 3.14072 D110 -0.00053 0.00000 0.00001 -0.00002 -0.00001 -0.00054 D111 -0.00080 -0.00000 0.00015 -0.00022 -0.00006 -0.00087 D112 3.14115 -0.00000 0.00012 -0.00021 -0.00008 3.14106 D113 -3.14103 -0.00000 0.00004 -0.00007 -0.00003 -3.14106 D114 0.00070 -0.00000 -0.00002 -0.00002 -0.00003 0.00067 D115 0.00020 -0.00000 0.00007 -0.00008 -0.00001 0.00019 D116 -3.14125 -0.00000 0.00001 -0.00003 -0.00001 -3.14126 D117 0.00035 -0.00000 -0.00002 -0.00001 -0.00003 0.00032 D118 -3.14050 -0.00000 -0.00001 -0.00001 -0.00002 -3.14052 D119 -3.14138 -0.00000 0.00003 -0.00007 -0.00003 -3.14142 D120 0.00095 -0.00000 0.00004 -0.00007 -0.00002 0.00093 D121 3.13892 -0.00001 0.00009 -0.00013 -0.00004 3.13888 D122 -0.00059 0.00001 -0.00013 0.00022 0.00009 -0.00051 D123 -0.00340 -0.00001 0.00008 -0.00013 -0.00005 -0.00345 D124 3.14027 0.00001 -0.00014 0.00021 0.00008 3.14035 Item Value Threshold Converged? Maximum Force 0.000767 0.000002 NO RMS Force 0.000119 0.000001 NO Maximum Displacement 0.003962 0.000006 NO RMS Displacement 0.000605 0.000004 NO Predicted change in Energy=-6.879593D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978940 7.943310 6.681190 2 9 0 -1.993067 10.824686 2.809076 3 9 0 2.381780 9.367774 -0.036768 4 8 0 1.068687 8.407638 4.472092 5 7 0 1.119108 11.178499 5.102786 6 7 0 2.122279 10.897248 5.958963 7 7 0 2.714696 12.582035 4.572758 8 7 0 -0.495807 7.382323 6.482735 9 7 0 3.786404 4.273667 11.976826 10 6 0 3.052605 11.764121 5.601749 11 6 0 1.489269 12.179636 4.285333 12 6 0 -0.109473 10.418741 5.121567 13 6 0 -0.062249 9.184362 4.181524 14 6 0 -1.364407 8.340234 4.371586 15 6 0 -1.383973 7.121974 3.441370 16 6 0 -1.486877 7.884252 5.798913 17 6 0 -2.193217 7.250772 8.036854 18 6 0 -0.869746 7.024767 7.759439 19 6 0 2.997225 4.742191 11.263390 20 6 0 0.123370 6.443849 8.672340 21 6 0 -0.114173 6.373258 10.052651 22 6 0 0.821996 5.813433 10.905449 23 6 0 2.026333 5.317070 10.386941 24 6 0 2.279100 5.389063 9.010779 25 6 0 1.333132 5.948119 8.166660 26 6 0 0.064459 9.646292 2.735371 27 6 0 1.179174 9.288522 1.976677 28 6 0 1.296575 9.728167 0.667443 29 6 0 0.337339 10.523936 0.061764 30 6 0 -0.779525 10.887899 0.806432 31 6 0 -0.895020 10.448258 2.114707 32 1 0 4.007565 11.810654 6.108096 33 1 0 0.842756 12.580881 3.517264 34 1 0 0.881818 7.962431 5.322569 35 1 0 -2.220060 8.980591 4.139956 36 1 0 -2.743180 7.032647 8.941135 37 1 0 -1.031533 6.774845 10.470415 38 1 0 0.631067 5.765861 11.972070 39 1 0 3.211129 5.004728 8.610391 40 1 0 1.523617 5.997265 7.100388 41 1 0 1.948448 8.667052 2.417815 42 1 0 0.463063 10.848655 -0.964944 43 1 0 -1.562759 11.508154 0.384786 44 1 0 -0.935384 11.077254 4.847934 45 1 0 -0.254096 10.088724 6.151725 46 1 0 -0.504716 6.498131 3.618365 47 1 0 -2.280242 6.522158 3.618458 48 1 0 -1.383908 7.436878 2.394949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926209 0.000000 3 F 8.711910 5.418552 0.000000 4 O 4.634544 4.240528 4.793318 0.000000 5 N 5.454521 3.882258 5.593575 2.842180 0.000000 6 N 5.938838 5.182965 6.193175 3.085288 1.348515 7 N 7.640729 5.325588 5.629390 4.488326 2.190147 8 N 2.553437 5.252373 7.397733 2.746197 4.350076 9 N 9.342372 12.663561 13.124380 8.988701 10.101663 10 C 7.221033 5.842977 6.163227 4.059315 2.080944 11 C 6.606926 4.017698 5.232944 3.799965 1.344441 12 C 4.098051 3.010039 5.824027 2.419589 1.444644 13 C 4.036784 2.881378 4.878618 1.402407 2.494175 14 C 2.845793 3.001525 5.875656 2.436101 3.841646 15 C 3.703370 3.805373 5.596602 2.954802 5.047882 16 C 1.734402 4.223921 7.156991 2.926653 4.257677 17 C 1.713124 6.335818 9.518176 4.968489 5.916696 18 C 2.540677 6.340925 8.766011 4.059126 5.316656 19 C 8.182803 11.548818 12.225726 7.954653 9.105297 20 C 3.979622 7.618983 9.460355 4.732037 6.012497 21 C 4.694539 8.707172 10.816344 6.056443 7.008031 22 C 6.068596 9.929174 11.610271 6.941099 7.908420 23 C 6.758882 10.193795 11.188756 6.741969 7.943658 24 C 6.292706 9.287547 9.884270 5.583599 7.080647 25 C 4.978089 7.971714 8.949298 4.446235 6.065477 26 C 5.266110 2.372227 3.623852 2.357739 3.010746 27 C 6.421211 3.621574 2.346594 2.648633 3.653516 28 C 7.591502 4.075622 1.342932 4.033743 4.669821 29 C 7.840545 3.615102 2.350778 4.946168 5.143104 30 C 6.929705 2.342491 3.607716 4.796315 4.706157 31 C 5.609835 1.352610 4.066167 3.684770 3.676762 32 H 8.006000 6.918328 6.809567 4.784771 3.123052 33 H 6.791381 3.409934 5.032276 4.287038 2.134695 34 H 4.092881 4.772328 5.739980 0.977978 3.232291 35 H 2.847758 2.285488 6.226705 3.354764 4.111920 36 H 2.447905 7.248750 10.598150 6.032684 6.843850 37 H 4.417683 8.719053 11.347902 6.561769 7.268347 38 H 6.765120 10.790656 12.659028 7.963679 8.759104 39 H 7.118569 9.726810 9.720976 5.770215 7.402385 40 H 4.922990 7.354347 7.939507 3.595108 5.567695 41 H 6.555862 4.510434 2.589164 2.249739 3.768851 42 H 8.874220 4.502930 2.595379 5.990551 6.112000 43 H 7.372814 2.555284 4.507585 5.765742 5.436967 44 H 4.166360 2.310720 6.147049 3.359227 2.072713 45 H 3.508263 3.839136 6.764988 2.719737 2.042932 46 H 4.194189 4.646419 5.470531 2.617377 5.171668 47 H 3.447924 4.387404 6.572113 3.936883 5.953177 48 H 4.601355 3.466961 4.880780 3.357398 5.253303 6 7 8 9 10 6 N 0.000000 7 N 2.260758 0.000000 8 N 4.414002 6.402527 0.000000 9 N 9.102517 11.180240 7.627982 0.000000 10 C 1.320824 1.357199 5.706796 9.863416 0.000000 11 C 2.201421 1.321442 5.637669 11.266775 2.085575 12 C 2.431238 3.599578 3.349906 9.996718 3.469778 13 C 3.296275 4.405527 2.954808 9.984677 4.286550 14 C 4.605982 5.888330 2.475684 10.045272 5.722438 15 C 5.734524 6.920360 3.179076 10.377845 6.774953 16 C 4.704229 6.420735 1.304518 8.888781 5.974877 17 C 6.019795 8.031808 2.305166 7.755153 7.336123 18 C 5.214407 7.340735 1.377552 6.858180 6.519351 19 C 8.172344 10.310555 6.482764 1.162459 9.020241 20 C 5.584874 7.822971 2.461398 5.389539 6.805456 21 C 6.498192 8.751037 3.729364 4.829620 7.674661 22 C 7.211356 9.460406 4.874261 3.508054 8.277412 23 C 7.124226 9.330504 5.086186 2.591191 8.094181 24 C 6.299070 8.463133 4.250200 3.509061 7.270568 25 C 5.476364 7.670313 2.870115 4.831117 6.584925 26 C 4.023811 4.361001 4.413864 11.319119 4.650842 27 C 4.397277 4.465948 5.171433 11.486923 4.772786 28 C 5.481672 5.040547 6.521752 12.800507 5.619264 29 C 6.172708 5.498788 7.196717 13.889947 6.293025 30 C 5.913470 5.409703 6.677573 13.761304 6.200650 31 C 4.907544 4.860562 5.351542 12.542037 5.429061 32 H 2.100203 2.150303 6.326992 9.554950 1.081897 33 H 3.230122 2.149006 6.132763 12.216343 3.145728 34 H 3.249137 5.026172 1.892185 8.143877 4.386696 35 H 5.083136 6.124503 3.319055 10.938431 6.138882 36 H 6.892110 8.925628 3.349132 7.711217 8.193258 37 H 6.877059 9.085155 4.069105 5.633621 8.079416 38 H 8.044396 10.273829 5.832289 3.490390 9.078764 39 H 6.552669 8.600263 4.890935 3.492603 7.400436 40 H 5.066664 7.153096 2.525461 5.645409 6.151451 41 H 4.188522 4.534093 4.914111 10.679635 4.576946 42 H 7.120102 6.224195 8.270600 14.891759 7.117954 43 H 6.710005 6.081854 7.439480 14.674016 6.970209 44 H 3.258234 3.957672 4.064274 10.927268 4.116319 45 H 2.517544 4.186104 2.737261 9.169096 3.747493 46 H 5.633093 6.949055 2.997748 9.655352 6.657251 47 H 6.633368 7.910892 3.482553 10.569873 7.736335 48 H 6.080272 6.929217 4.183503 11.338007 6.977911 11 12 13 14 15 11 C 0.000000 12 C 2.521114 0.000000 13 C 3.374856 1.552289 0.000000 14 C 4.784549 2.541165 1.563422 0.000000 15 C 5.877732 3.913577 2.558950 1.532919 0.000000 16 C 5.440468 2.963052 2.517101 1.503390 2.479852 17 C 7.206130 4.782982 4.810755 3.912550 4.667970 18 C 6.648837 4.365254 4.256451 3.667791 4.349667 19 C 10.309354 8.921703 8.902027 8.914410 9.275897 20 C 7.349201 5.334976 5.264246 4.930136 5.485890 21 C 8.339485 6.378209 6.509619 6.140569 6.773626 22 C 9.208677 7.451832 7.573389 7.338696 7.892469 23 C 9.198525 7.636287 7.604297 7.537980 7.945365 24 C 8.310568 6.791827 6.573272 6.595958 6.887627 25 C 7.343083 5.598229 5.319931 5.234646 5.575748 26 C 3.293978 2.514132 1.523415 2.534688 2.994757 27 C 3.712761 3.581667 2.532456 3.620033 3.661827 28 C 4.374467 4.721556 3.806691 4.767374 4.655346 29 C 4.680473 5.080582 4.350466 5.122407 5.094899 30 C 4.349571 4.391978 3.848087 4.420747 4.635778 31 C 3.659798 3.107919 2.561771 3.123714 3.614315 32 H 3.130563 4.456531 5.212723 6.627018 7.626521 33 H 1.081160 2.855762 3.577236 4.856390 5.896079 34 H 4.385165 2.656411 1.919990 2.468326 3.062529 35 H 4.900423 2.736131 2.167809 1.093550 2.154418 36 H 8.129059 5.743792 5.871215 4.948897 5.665937 37 H 8.591940 6.537457 6.804074 6.305312 7.046431 38 H 10.047832 8.314270 8.535774 8.269019 8.869740 39 H 8.552791 7.246367 6.913697 7.073090 7.233013 40 H 6.793189 5.111962 4.603512 4.612650 4.807022 41 H 4.004586 3.822790 2.724185 3.859927 3.813130 42 H 5.512715 6.128478 5.434332 6.173360 6.059315 43 H 4.998003 5.073062 4.697528 5.096041 5.349135 44 H 2.722261 1.091166 2.188495 2.811094 4.221835 45 H 3.300705 1.091353 2.176320 2.731099 4.174236 46 H 6.058079 4.217465 2.780065 2.167891 1.092520 47 H 6.830885 4.706902 3.510536 2.170566 1.092904 48 H 5.858536 4.236760 2.827071 2.173367 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.430760 0.000000 18 C 2.227830 1.370990 0.000000 19 C 7.735646 6.606376 5.695725 0.000000 20 C 3.595030 2.534077 1.468718 4.227082 0.000000 21 C 4.718231 3.025871 2.500835 3.715786 1.402380 22 C 5.974605 4.402987 3.771830 2.450979 2.423279 23 C 6.323217 5.202569 4.266998 1.428733 2.798349 24 C 5.542981 4.941266 3.762527 2.451204 2.423693 25 C 4.160203 3.761502 2.485492 3.716612 1.401779 26 C 3.859627 6.240299 5.743378 10.265399 6.745866 27 C 4.867165 7.228499 6.539342 10.498451 7.351108 28 C 6.122060 8.521993 7.892891 11.833270 8.731640 29 C 6.573475 8.984396 8.541396 12.883323 9.530735 30 C 5.869166 8.216217 7.954636 12.703603 9.079499 31 C 4.527449 6.854273 6.601812 11.463296 7.750803 32 H 6.760261 7.934881 7.029922 8.806873 7.103866 33 H 5.717643 7.619310 7.197160 11.228947 8.047079 34 H 2.417382 4.162889 3.144126 7.080837 3.755303 35 H 2.119352 4.263661 4.330041 9.794254 5.698178 36 H 3.489568 1.080630 2.215000 6.602371 2.938715 37 H 4.822971 2.738291 2.727274 4.581635 2.162506 38 H 6.861570 5.066307 4.645809 2.673730 3.406706 39 H 6.186059 5.880528 4.632301 2.674525 3.407222 40 H 3.783864 4.032754 2.686688 4.591004 2.152014 41 H 4.883243 7.122699 6.258775 9.733892 6.884230 42 H 7.638044 10.051515 9.618387 13.901189 10.601649 43 H 6.515459 8.779347 8.658322 13.598373 9.857676 44 H 3.376947 5.137443 4.990373 9.836489 6.100449 45 H 2.550279 3.920188 3.514484 8.079952 4.447594 46 H 2.764192 4.789629 4.190356 8.590304 5.093143 47 H 2.690559 4.478914 4.403389 9.458590 5.596892 48 H 3.434781 5.702693 5.404809 10.252069 6.531741 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410197 1.402018 0.000000 24 C 2.789604 2.427554 1.401034 0.000000 25 C 2.415036 2.789331 2.410062 1.385617 0.000000 26 C 8.017933 9.056205 9.007643 7.899960 6.692153 27 C 8.682907 9.587846 9.339307 8.117525 7.035474 28 C 10.066169 10.971196 10.698550 9.455392 8.398116 29 C 10.828196 11.832550 11.686464 10.498678 9.360505 30 C 10.311026 11.415132 11.432110 10.339424 9.112503 31 C 8.956914 10.084984 10.163329 9.122845 7.863971 32 H 7.881213 8.314392 8.024988 7.256031 6.764584 33 H 9.064303 10.019185 10.067585 9.163189 8.114856 34 H 5.088335 5.982502 5.827154 4.709301 3.514256 35 H 6.796537 8.065785 8.395122 7.540983 6.167285 36 H 2.929495 4.249176 5.270846 5.284838 4.288629 37 H 1.085057 2.132871 3.388602 3.874431 3.403293 38 H 2.146738 1.084619 2.158893 3.409873 3.873921 39 H 3.874354 3.410168 2.158107 1.084759 2.147965 40 H 3.396997 3.873572 3.393645 2.142489 1.084268 41 H 8.234477 9.025074 8.644965 7.370326 6.389086 42 H 11.905872 12.899168 12.724290 11.516084 10.399927 43 H 11.042336 12.198413 12.298546 11.252152 9.992885 44 H 7.063360 8.215211 8.522447 7.747109 6.516758 45 H 5.389016 6.483362 6.775404 6.056243 4.870715 46 H 6.447337 7.438452 7.322209 6.169100 4.936313 47 H 6.790645 7.951503 8.112410 7.151827 5.837134 48 H 7.834789 8.940369 8.944008 7.834564 6.550677 26 27 28 29 30 26 C 0.000000 27 C 1.395065 0.000000 28 C 2.408556 1.386061 0.000000 29 C 2.827172 2.429368 1.385724 0.000000 30 C 2.444321 2.786392 2.382118 1.390821 0.000000 31 C 1.396056 2.380404 2.723269 2.395624 1.384994 32 H 5.622083 5.606208 6.425491 7.189182 7.202455 33 H 3.135110 3.650509 4.057760 4.053018 3.584216 34 H 3.193283 3.611361 4.996003 5.876550 5.631511 35 H 2.763158 4.040963 4.998393 5.055082 4.101871 36 H 7.295579 8.305270 9.593718 10.026062 9.213702 37 H 8.323299 9.129588 10.499546 11.147624 10.505869 38 H 10.034710 10.612137 11.997390 12.828911 12.365133 39 H 8.121669 8.153889 9.437522 10.573522 10.556458 40 H 5.873492 6.099461 7.440024 8.452232 8.296785 41 H 2.146897 1.082872 2.148187 3.405095 3.869180 42 H 3.911125 3.405872 2.148237 1.084149 2.164102 43 H 3.411689 3.870282 3.379947 2.164117 1.084416 44 H 2.740485 3.989365 4.927290 4.983313 4.048937 45 H 3.459580 4.486158 5.710686 6.134071 5.430186 46 H 3.318819 3.649234 4.731355 5.437423 5.220397 47 H 4.004708 4.723958 5.637429 5.959533 5.405491 48 H 2.663675 3.189502 3.926738 4.235135 3.846844 31 32 33 34 35 31 C 0.000000 32 H 6.468278 0.000000 33 H 3.087898 4.161931 0.000000 34 H 4.430222 5.019579 4.958904 0.000000 35 H 2.830443 7.118016 4.767670 3.472300 0.000000 36 H 7.853802 8.742312 8.547526 5.205683 5.207635 37 H 9.128551 8.353545 9.250369 5.618861 6.808276 38 H 11.019137 9.073393 10.861540 7.007401 8.933388 39 H 9.417345 7.294959 9.431184 4.998347 8.080228 40 H 7.107612 6.399229 7.526376 2.726613 5.628455 41 H 3.368959 5.266912 4.213004 3.173607 4.521121 42 H 3.389537 7.969745 4.820267 6.930979 6.062080 43 H 2.135857 7.992265 4.092636 6.552085 4.574049 44 H 2.804958 5.153507 2.682044 3.637256 2.558832 45 H 4.103359 4.596597 3.788709 2.549299 3.023274 46 H 4.244623 7.401510 6.231031 2.640258 3.062199 47 H 4.426553 8.585046 6.817000 3.870014 2.513856 48 H 3.063651 7.873078 5.716502 3.739075 2.475328 36 37 38 39 40 36 H 0.000000 37 H 2.309739 0.000000 38 H 4.709231 2.457083 0.000000 39 H 6.298860 4.959151 4.305453 0.000000 40 H 4.760874 4.300059 4.958174 2.472436 0.000000 41 H 8.199778 8.792332 10.071554 7.304449 5.406915 42 H 11.089288 12.230993 13.900697 11.549477 9.471554 43 H 9.728035 11.153759 13.116858 11.521508 9.219269 44 H 6.031688 7.080414 9.023191 8.259857 6.076720 45 H 4.828659 5.498844 7.303908 6.625695 4.560730 46 H 5.798992 6.877841 8.462306 6.399850 4.060725 47 H 5.367103 6.969392 8.878656 7.574770 5.183502 48 H 6.698028 8.110216 9.928428 8.103175 5.715535 41 42 43 44 45 41 H 0.000000 42 H 4.290551 0.000000 43 H 4.953146 2.522036 0.000000 44 H 4.475605 5.983098 4.527578 0.000000 45 H 4.562284 7.192968 6.081527 1.772348 0.000000 46 H 3.487629 6.392995 6.056057 4.760849 4.401486 47 H 4.891211 6.874001 5.985949 4.906032 4.821110 48 H 3.552246 5.132290 4.544011 4.412556 4.735201 46 47 48 46 H 0.000000 47 H 1.775689 0.000000 48 H 1.775098 1.771187 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302384 0.0728386 0.0657501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7074026179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000312 0.000135 -0.000211 Rot= 1.000000 -0.000006 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3052 2479. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75132059 A.U. after 7 cycles NFock= 7 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 -0.000034127 -0.000008067 -0.000000743 2 9 -0.000044351 0.000070914 -0.000028455 3 9 0.000060012 -0.000023349 -0.000036557 4 8 0.000045171 0.000044859 0.000073869 5 7 -0.000008291 0.000042005 0.000016808 6 7 0.000018614 0.000033385 0.000000007 7 7 0.000074764 0.000052303 0.000046806 8 7 -0.000238608 -0.000209590 0.000142902 9 7 0.000033373 0.000010406 0.000007984 10 6 0.000035270 -0.000009692 -0.000024740 11 6 -0.000047378 -0.000005756 -0.000032620 12 6 -0.000029640 0.000019162 0.000028228 13 6 0.000002769 0.000050589 -0.000093520 14 6 -0.000036361 -0.000071261 0.000113601 15 6 -0.000040887 -0.000010550 -0.000004447 16 6 0.000010871 -0.000057139 0.000014552 17 6 -0.000031635 0.000015097 0.000026352 18 6 -0.000016841 -0.000001799 -0.000046341 19 6 -0.000041858 -0.000046759 -0.000002406 20 6 -0.000007581 -0.000000876 0.000002364 21 6 0.000000130 -0.000005021 -0.000005019 22 6 0.000014152 -0.000007789 0.000012196 23 6 0.000009433 0.000022029 -0.000008723 24 6 0.000008195 -0.000005277 0.000007944 25 6 -0.000005384 -0.000008489 -0.000012858 26 6 -0.000012896 0.000046878 -0.000038569 27 6 -0.000000561 -0.000004287 0.000005889 28 6 -0.000060048 0.000024160 0.000037193 29 6 -0.000000893 0.000003956 -0.000006284 30 6 -0.000003925 0.000006133 0.000009851 31 6 0.000052347 -0.000113297 -0.000007342 32 1 0.000002465 0.000000449 -0.000002325 33 1 0.000014579 0.000032798 0.000013232 34 1 0.000295208 0.000085545 -0.000154160 35 1 0.000006494 -0.000051024 0.000007204 36 1 -0.000003059 0.000011991 -0.000000283 37 1 0.000004369 -0.000011044 0.000006133 38 1 -0.000000311 -0.000001416 -0.000002007 39 1 -0.000004209 -0.000000549 -0.000000970 40 1 -0.000011738 -0.000001085 0.000018117 41 1 -0.000000498 0.000006924 -0.000015379 42 1 0.000001776 0.000001499 0.000000318 43 1 0.000000495 0.000001014 0.000006833 44 1 0.000017659 0.000048501 -0.000029217 45 1 0.000013683 0.000054827 -0.000040070 46 1 -0.000032014 -0.000024508 -0.000027328 47 1 -0.000008306 0.000004005 0.000009296 48 1 -0.000000429 -0.000010806 0.000012682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295208 RMS 0.000050960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781073 RMS 0.000117389 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= -5.93D-07 DEPred=-6.88D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 3.87D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00329 0.00481 0.00677 0.00806 Eigenvalues --- 0.00858 0.01165 0.01279 0.01515 0.01573 Eigenvalues --- 0.01801 0.01802 0.02013 0.02074 0.02079 Eigenvalues --- 0.02126 0.02143 0.02150 0.02178 0.02183 Eigenvalues --- 0.02183 0.02200 0.02211 0.02213 0.02219 Eigenvalues --- 0.02237 0.02245 0.02252 0.02261 0.02267 Eigenvalues --- 0.02269 0.02360 0.02476 0.02505 0.02833 Eigenvalues --- 0.03009 0.04170 0.04530 0.05020 0.05400 Eigenvalues --- 0.05566 0.05621 0.05760 0.05914 0.06236 Eigenvalues --- 0.06963 0.07421 0.08579 0.09589 0.12726 Eigenvalues --- 0.15415 0.15706 0.15885 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16015 0.16037 0.16258 0.17213 Eigenvalues --- 0.18678 0.19229 0.20865 0.21840 0.22032 Eigenvalues --- 0.22354 0.22887 0.23156 0.23346 0.23601 Eigenvalues --- 0.23891 0.24127 0.24598 0.24945 0.24986 Eigenvalues --- 0.24999 0.25006 0.25160 0.25595 0.25861 Eigenvalues --- 0.27118 0.27685 0.29155 0.29624 0.30461 Eigenvalues --- 0.30705 0.32163 0.33476 0.34375 0.34455 Eigenvalues --- 0.34516 0.34583 0.34600 0.34768 0.35328 Eigenvalues --- 0.35418 0.35443 0.35455 0.35481 0.35493 Eigenvalues --- 0.35648 0.35812 0.35868 0.35924 0.36031 Eigenvalues --- 0.38652 0.39000 0.40966 0.41724 0.42442 Eigenvalues --- 0.42965 0.43115 0.45519 0.45975 0.46474 Eigenvalues --- 0.46754 0.46882 0.47025 0.47488 0.47727 Eigenvalues --- 0.47763 0.48112 0.49141 0.50865 0.52335 Eigenvalues --- 0.53014 0.53999 0.54519 0.56770 0.59582 Eigenvalues --- 0.63384 0.63987 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.66672155D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28392 1.85357 0.87560 -0.76877 -0.70632 RFO-DIIS coefs: -0.42272 0.22387 0.01320 -0.14194 -0.21042 Iteration 1 RMS(Cart)= 0.02279876 RMS(Int)= 0.00004663 Iteration 2 RMS(Cart)= 0.00012548 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27755 0.00007 -0.00111 0.00075 -0.00037 3.27718 R2 3.23733 -0.00004 0.00034 -0.00044 -0.00010 3.23724 R3 2.55606 0.00004 0.00036 -0.00026 0.00010 2.55616 R4 2.53777 0.00007 -0.00061 0.00087 0.00026 2.53803 R5 2.65016 0.00019 -0.00119 0.00181 0.00061 2.65078 R6 1.84811 -0.00023 0.00086 -0.00100 -0.00015 1.84796 R7 2.54832 0.00003 -0.00025 0.00036 0.00010 2.54843 R8 2.54063 0.00007 0.00025 -0.00034 -0.00009 2.54054 R9 2.72998 0.00015 -0.00089 0.00102 0.00014 2.73012 R10 2.49600 0.00002 0.00015 -0.00003 0.00013 2.49612 R11 2.56473 -0.00002 -0.00023 0.00003 -0.00020 2.56453 R12 2.49716 0.00009 -0.00046 0.00081 0.00034 2.49751 R13 2.46518 0.00001 0.00046 -0.00045 0.00002 2.46520 R14 2.60320 0.00002 -0.00008 -0.00017 -0.00025 2.60295 R15 2.19673 0.00002 -0.00021 0.00014 -0.00007 2.19666 R16 2.04449 0.00000 -0.00000 0.00006 0.00006 2.04455 R17 2.04310 -0.00001 0.00008 -0.00000 0.00008 2.04318 R18 2.93340 0.00019 -0.00026 0.00026 0.00000 2.93340 R19 2.06201 0.00002 0.00019 -0.00000 0.00019 2.06220 R20 2.06236 -0.00006 0.00015 0.00004 0.00019 2.06255 R21 2.95444 0.00063 -0.00009 0.00095 0.00086 2.95530 R22 2.87884 0.00007 -0.00017 0.00072 0.00055 2.87939 R23 2.89680 0.00004 -0.00006 0.00032 0.00026 2.89705 R24 2.84100 0.00027 0.00065 -0.00081 -0.00016 2.84083 R25 2.06651 -0.00004 0.00017 -0.00009 0.00008 2.06659 R26 2.06456 -0.00002 0.00000 -0.00000 0.00000 2.06456 R27 2.06529 0.00001 0.00002 0.00011 0.00013 2.06542 R28 2.06505 -0.00002 0.00011 -0.00029 -0.00017 2.06487 R29 2.59080 -0.00001 -0.00017 0.00033 0.00016 2.59095 R30 2.04210 -0.00000 -0.00002 -0.00001 -0.00004 2.04206 R31 2.77548 0.00004 -0.00010 0.00008 -0.00002 2.77545 R32 2.69991 0.00001 0.00025 0.00003 0.00028 2.70020 R33 2.65011 0.00002 -0.00017 -0.00003 -0.00020 2.64992 R34 2.64898 -0.00000 -0.00021 -0.00021 -0.00041 2.64856 R35 2.61649 0.00003 -0.00020 0.00037 0.00017 2.61666 R36 2.05046 -0.00001 0.00010 -0.00007 0.00002 2.05048 R37 2.64943 -0.00000 -0.00008 -0.00021 -0.00029 2.64914 R38 2.04963 -0.00000 0.00007 -0.00010 -0.00003 2.04961 R39 2.64757 -0.00001 -0.00017 -0.00002 -0.00019 2.64738 R40 2.61844 0.00001 -0.00007 0.00023 0.00016 2.61860 R41 2.04990 -0.00000 0.00007 -0.00014 -0.00007 2.04983 R42 2.04897 -0.00002 0.00004 -0.00006 -0.00002 2.04895 R43 2.63629 0.00002 -0.00030 0.00028 -0.00002 2.63627 R44 2.63816 0.00001 0.00016 -0.00005 0.00011 2.63827 R45 2.61928 -0.00000 0.00019 -0.00024 -0.00005 2.61923 R46 2.04633 -0.00001 0.00002 -0.00013 -0.00011 2.04622 R47 2.61864 -0.00002 -0.00006 -0.00017 -0.00024 2.61840 R48 2.62827 -0.00001 0.00018 -0.00008 0.00009 2.62836 R49 2.04874 0.00000 -0.00005 -0.00000 -0.00005 2.04869 R50 2.61726 -0.00000 -0.00022 0.00015 -0.00007 2.61719 R51 2.04925 -0.00000 0.00006 -0.00005 0.00001 2.04926 A1 1.56502 0.00009 0.00062 -0.00067 -0.00006 1.56496 A2 1.85274 0.00043 -0.00262 0.00650 0.00388 1.85662 A3 1.91402 -0.00006 -0.00019 -0.00019 -0.00039 1.91363 A4 2.11146 0.00001 0.00139 -0.00021 0.00117 2.11264 A5 2.25709 0.00005 -0.00105 0.00034 -0.00072 2.25637 A6 1.78788 0.00005 0.00026 0.00036 0.00063 1.78851 A7 1.78470 -0.00000 0.00037 0.00000 0.00037 1.78507 A8 1.96001 0.00008 0.00069 -0.00078 -0.00008 1.95993 A9 2.00998 -0.00000 -0.00038 -0.00022 -0.00060 2.00938 A10 2.12159 0.00000 0.00011 0.00023 0.00034 2.12193 A11 2.15158 -0.00000 0.00027 -0.00001 0.00026 2.15184 A12 1.92819 0.00001 -0.00006 0.00005 -0.00001 1.92818 A13 2.14559 0.00002 0.00006 0.00018 0.00024 2.14584 A14 2.20935 -0.00003 0.00003 -0.00025 -0.00023 2.20913 A15 1.96542 0.00013 0.00015 0.00051 0.00066 1.96608 A16 1.89975 -0.00008 -0.00032 -0.00123 -0.00156 1.89820 A17 1.85876 -0.00005 0.00063 -0.00004 0.00059 1.85935 A18 1.92950 -0.00001 -0.00081 0.00047 -0.00034 1.92916 A19 1.91261 -0.00002 0.00016 0.00018 0.00035 1.91296 A20 1.89536 0.00002 0.00025 0.00008 0.00032 1.89569 A21 1.91716 -0.00010 0.00065 -0.00090 -0.00025 1.91691 A22 1.92563 0.00032 0.00071 0.00154 0.00225 1.92788 A23 1.87292 -0.00013 -0.00048 0.00023 -0.00025 1.87267 A24 1.90751 0.00005 0.00047 -0.00077 -0.00030 1.90721 A25 1.91376 0.00006 -0.00037 -0.00034 -0.00072 1.91305 A26 1.92665 -0.00021 -0.00099 0.00024 -0.00075 1.92591 A27 1.94545 -0.00010 -0.00083 0.00245 0.00162 1.94707 A28 1.92520 0.00078 0.00113 0.00232 0.00345 1.92865 A29 1.88576 -0.00027 -0.00072 -0.00150 -0.00221 1.88355 A30 1.91138 -0.00041 -0.00015 -0.00132 -0.00148 1.90990 A31 1.90377 0.00014 0.00004 -0.00056 -0.00052 1.90325 A32 1.89122 -0.00015 0.00055 -0.00153 -0.00097 1.89024 A33 1.92327 0.00007 -0.00108 0.00151 0.00043 1.92370 A34 1.92656 -0.00003 0.00071 -0.00089 -0.00018 1.92638 A35 1.93058 0.00000 0.00011 0.00011 0.00022 1.93079 A36 1.89691 -0.00002 0.00022 -0.00056 -0.00034 1.89656 A37 1.89614 -0.00003 -0.00032 0.00019 -0.00013 1.89601 A38 1.88953 0.00000 0.00038 -0.00039 -0.00002 1.88951 A39 1.98233 -0.00013 -0.00069 0.00088 0.00018 1.98251 A40 2.14445 -0.00039 0.00204 -0.00228 -0.00025 2.14420 A41 2.15614 0.00052 -0.00135 0.00132 -0.00004 2.15609 A42 1.92759 -0.00004 -0.00030 0.00032 0.00001 1.92760 A43 2.10642 0.00001 0.00006 -0.00037 -0.00031 2.10611 A44 2.24893 0.00003 0.00024 0.00001 0.00025 2.24918 A45 1.98973 0.00001 -0.00032 0.00030 -0.00003 1.98970 A46 2.08883 -0.00001 0.00025 -0.00042 -0.00017 2.08866 A47 2.20455 -0.00000 0.00008 0.00011 0.00019 2.20474 A48 2.11432 0.00006 -0.00034 0.00067 0.00033 2.11465 A49 2.09348 -0.00004 0.00037 -0.00048 -0.00011 2.09337 A50 2.07538 -0.00002 -0.00003 -0.00019 -0.00022 2.07516 A51 2.10837 0.00000 0.00004 0.00008 0.00012 2.10850 A52 2.09848 0.00001 -0.00017 0.00004 -0.00013 2.09835 A53 2.07618 -0.00001 0.00012 -0.00011 0.00001 2.07619 A54 2.08997 0.00000 0.00019 -0.00003 0.00016 2.09013 A55 2.09950 -0.00000 0.00022 -0.00010 0.00013 2.09963 A56 2.09368 -0.00000 -0.00042 0.00013 -0.00029 2.09339 A57 2.09360 0.00001 0.00018 0.00003 0.00021 2.09382 A58 2.09512 -0.00000 0.00022 -0.00005 0.00017 2.09530 A59 2.09445 -0.00001 -0.00040 0.00002 -0.00038 2.09407 A60 2.08972 0.00000 0.00036 -0.00010 0.00026 2.08999 A61 2.09365 -0.00000 -0.00041 0.00014 -0.00028 2.09337 A62 2.09980 -0.00000 0.00005 -0.00004 0.00002 2.09982 A63 2.10843 0.00002 -0.00016 0.00021 0.00005 2.10849 A64 2.08328 -0.00002 0.00025 -0.00046 -0.00021 2.08307 A65 2.09144 -0.00000 -0.00009 0.00025 0.00015 2.09159 A66 2.10013 -0.00007 -0.00036 0.00022 -0.00014 2.09999 A67 2.14011 0.00010 0.00004 0.00023 0.00027 2.14038 A68 2.04283 -0.00003 0.00033 -0.00046 -0.00014 2.04269 A69 2.09443 0.00002 -0.00013 0.00018 0.00005 2.09449 A70 2.08664 0.00000 -0.00058 0.00066 0.00007 2.08672 A71 2.10211 -0.00003 0.00071 -0.00083 -0.00013 2.10198 A72 2.06990 -0.00000 0.00026 -0.00035 -0.00008 2.06982 A73 2.07635 0.00001 -0.00012 0.00003 -0.00010 2.07625 A74 2.13693 -0.00000 -0.00014 0.00032 0.00018 2.13712 A75 2.06250 -0.00001 0.00018 -0.00042 -0.00024 2.06227 A76 2.10093 0.00001 -0.00027 0.00046 0.00019 2.10113 A77 2.11975 0.00001 0.00008 -0.00004 0.00004 2.11979 A78 2.08249 0.00002 -0.00005 0.00023 0.00018 2.08267 A79 2.11940 -0.00000 0.00014 -0.00021 -0.00006 2.11933 A80 2.08130 -0.00002 -0.00009 -0.00002 -0.00011 2.08119 A81 2.08239 0.00009 -0.00006 0.00039 0.00033 2.08272 A82 2.05361 -0.00010 0.00025 -0.00054 -0.00029 2.05332 A83 2.14718 0.00000 -0.00019 0.00015 -0.00004 2.14714 A84 3.14110 0.00002 -0.00588 0.00727 0.00138 3.14248 A85 3.14265 -0.00005 -0.00228 0.00101 -0.00128 3.14137 D1 0.00097 0.00003 0.00144 -0.00021 0.00122 0.00219 D2 3.11878 -0.00008 0.00054 -0.00409 -0.00356 3.11523 D3 0.00708 -0.00004 -0.00051 -0.00148 -0.00199 0.00509 D4 -3.11260 0.00000 -0.00024 0.00030 0.00006 -3.11254 D5 1.27323 0.00003 0.00158 0.00189 0.00347 1.27669 D6 -0.83079 -0.00018 0.00012 0.00244 0.00257 -0.82823 D7 -2.93056 -0.00004 0.00120 0.00112 0.00232 -2.92824 D8 0.00278 -0.00001 -0.00056 -0.00020 -0.00077 0.00202 D9 3.11014 -0.00000 0.00331 -0.00209 0.00122 3.11136 D10 -0.00353 -0.00000 0.00039 0.00026 0.00066 -0.00288 D11 -3.13489 0.00002 -0.00203 0.00217 0.00014 -3.13475 D12 -3.10718 -0.00001 -0.00397 0.00237 -0.00160 -3.10877 D13 0.04465 0.00001 -0.00639 0.00428 -0.00211 0.04254 D14 -1.56842 0.00002 0.00192 0.00151 0.00343 -1.56499 D15 2.56876 -0.00000 0.00308 0.00146 0.00454 2.57330 D16 0.52835 0.00004 0.00262 0.00201 0.00463 0.53298 D17 1.53149 0.00003 0.00667 -0.00080 0.00587 1.53736 D18 -0.61451 0.00001 0.00784 -0.00086 0.00698 -0.60753 D19 -2.65493 0.00005 0.00738 -0.00031 0.00707 -2.64786 D20 -0.00124 0.00002 0.00057 0.00009 0.00066 -0.00057 D21 3.13303 0.00000 -0.00002 0.00035 0.00033 3.13336 D22 -0.00078 -0.00002 -0.00035 0.00006 -0.00029 -0.00107 D23 -3.13491 -0.00000 0.00025 -0.00021 0.00005 -3.13486 D24 0.00255 0.00001 -0.00004 -0.00019 -0.00023 0.00232 D25 3.13344 -0.00001 0.00249 -0.00218 0.00031 3.13376 D26 -0.00880 -0.00001 -0.00196 0.00187 -0.00009 -0.00889 D27 -3.12643 0.00011 -0.00109 0.00583 0.00473 -3.12170 D28 0.01459 -0.00002 0.00157 -0.00308 -0.00151 0.01308 D29 -3.13931 -0.00004 0.00213 -0.00430 -0.00218 -3.14149 D30 0.92532 -0.00017 0.00081 0.00413 0.00493 0.93025 D31 3.04026 0.00020 0.00239 0.00498 0.00736 3.04763 D32 -1.12885 0.00001 0.00123 0.00458 0.00581 -1.12305 D33 3.05458 -0.00019 -0.00009 0.00323 0.00314 3.05773 D34 -1.11366 0.00018 0.00149 0.00408 0.00557 -1.10809 D35 1.00041 -0.00001 0.00033 0.00368 0.00402 1.00443 D36 -1.14011 -0.00018 -0.00019 0.00374 0.00355 -1.13656 D37 0.97483 0.00019 0.00139 0.00459 0.00598 0.98081 D38 3.08890 0.00000 0.00023 0.00419 0.00442 3.09333 D39 -1.05386 0.00005 -0.00227 0.00133 -0.00094 -1.05479 D40 1.07345 -0.00000 -0.00225 0.00293 0.00068 1.07413 D41 3.13781 0.00010 -0.00136 0.00151 0.00015 3.13796 D42 3.11954 -0.00007 -0.00381 0.00197 -0.00185 3.11769 D43 -1.03634 -0.00012 -0.00380 0.00356 -0.00023 -1.03657 D44 1.02802 -0.00001 -0.00291 0.00214 -0.00077 1.02725 D45 1.01331 -0.00004 -0.00303 0.00273 -0.00030 1.01301 D46 3.14062 -0.00009 -0.00302 0.00433 0.00131 -3.14125 D47 -1.07820 0.00002 -0.00212 0.00291 0.00078 -1.07743 D48 -0.01350 0.00012 -0.00136 0.00681 0.00545 -0.00806 D49 -3.13873 0.00011 -0.00122 0.00756 0.00634 -3.13239 D50 2.06808 -0.00004 -0.00108 0.00568 0.00460 2.07268 D51 -1.05715 -0.00005 -0.00093 0.00643 0.00550 -1.05165 D52 -2.11262 -0.00007 -0.00136 0.00465 0.00330 -2.10933 D53 1.04533 -0.00008 -0.00121 0.00541 0.00420 1.04953 D54 1.00444 0.00032 -0.00099 0.00233 0.00134 1.00578 D55 3.09979 0.00032 -0.00096 0.00204 0.00108 3.10087 D56 -1.09253 0.00031 0.00004 0.00104 0.00108 -1.09146 D57 -1.13084 -0.00032 -0.00175 -0.00133 -0.00309 -1.13393 D58 0.96451 -0.00032 -0.00172 -0.00163 -0.00335 0.96116 D59 3.05537 -0.00033 -0.00073 -0.00262 -0.00335 3.05202 D60 3.08528 0.00002 -0.00236 0.00162 -0.00074 3.08454 D61 -1.10255 0.00002 -0.00233 0.00133 -0.00100 -1.10356 D62 0.98831 0.00000 -0.00133 0.00033 -0.00100 0.98731 D63 2.38282 -0.00007 -0.00238 -0.00761 -0.00999 2.37283 D64 -0.78493 -0.00020 -0.00336 -0.01188 -0.01524 -0.80017 D65 -1.75304 0.00004 -0.00278 -0.00388 -0.00666 -1.75971 D66 1.36240 -0.00008 -0.00376 -0.00815 -0.01192 1.35049 D67 0.32181 -0.00011 -0.00250 -0.00621 -0.00870 0.31310 D68 -2.84594 -0.00023 -0.00347 -0.01048 -0.01396 -2.85989 D69 -0.01357 0.00004 -0.00046 0.00285 0.00240 -0.01118 D70 3.14129 0.00007 -0.00105 0.00417 0.00312 -3.13878 D71 3.10382 -0.00000 -0.00076 0.00088 0.00012 3.10394 D72 -0.02451 0.00002 -0.00136 0.00219 0.00084 -0.02367 D73 2.86422 0.00002 -0.00055 0.00206 0.00151 2.86573 D74 -0.27747 0.00000 -0.00016 0.00079 0.00063 -0.27684 D75 -0.29133 -0.00001 0.00007 0.00068 0.00076 -0.29057 D76 2.85017 -0.00003 0.00047 -0.00059 -0.00012 2.85005 D77 3.13157 -0.00002 0.00059 -0.00136 -0.00077 3.13080 D78 -0.02908 -0.00001 0.00004 -0.00057 -0.00053 -0.02961 D79 -0.00993 0.00000 0.00020 -0.00010 0.00010 -0.00983 D80 3.11260 0.00001 -0.00035 0.00069 0.00034 3.11294 D81 -3.13474 0.00002 -0.00061 0.00141 0.00080 -3.13395 D82 -0.00195 0.00001 -0.00060 0.00130 0.00071 -0.00124 D83 0.00676 -0.00000 -0.00023 0.00017 -0.00006 0.00669 D84 3.13955 -0.00001 -0.00021 0.00006 -0.00015 3.13940 D85 0.00638 -0.00000 -0.00010 -0.00000 -0.00011 0.00627 D86 3.13828 0.00000 -0.00018 0.00027 0.00009 3.13837 D87 -3.11639 -0.00001 0.00044 -0.00079 -0.00034 -3.11673 D88 0.01550 -0.00000 0.00037 -0.00051 -0.00014 0.01536 D89 3.13825 0.00001 0.00010 0.00014 0.00024 3.13849 D90 0.00044 0.00000 0.00003 0.00005 0.00008 0.00052 D91 0.00633 0.00000 0.00017 -0.00013 0.00004 0.00636 D92 -3.13149 -0.00000 0.00010 -0.00022 -0.00012 -3.13161 D93 -3.14137 -0.00001 -0.00013 -0.00008 -0.00020 -3.14158 D94 0.00386 -0.00000 -0.00021 0.00010 -0.00011 0.00375 D95 -0.00356 -0.00000 -0.00006 0.00002 -0.00005 -0.00361 D96 -3.14152 0.00000 -0.00015 0.00019 0.00005 -3.14147 D97 -0.00010 0.00000 0.00016 -0.00013 0.00004 -0.00006 D98 -3.13286 0.00001 0.00014 -0.00001 0.00013 -3.13273 D99 3.13784 -0.00000 0.00024 -0.00030 -0.00006 3.13779 D100 0.00509 0.00000 0.00023 -0.00019 0.00004 0.00512 D101 -3.12577 -0.00001 0.00006 -0.00021 -0.00015 -3.12591 D102 0.01582 -0.00001 -0.00062 0.00071 0.00009 0.01591 D103 0.00035 0.00000 -0.00008 -0.00092 -0.00099 -0.00064 D104 -3.14125 0.00000 -0.00075 -0.00000 -0.00076 3.14118 D105 -0.01346 0.00002 -0.00044 0.00109 0.00065 -0.01281 D106 3.12590 0.00000 -0.00002 0.00022 0.00020 3.12610 D107 -3.13919 0.00001 -0.00030 0.00182 0.00152 -3.13768 D108 0.00016 -0.00001 0.00012 0.00095 0.00107 0.00123 D109 3.14072 0.00000 -0.00003 0.00041 0.00039 3.14110 D110 -0.00054 0.00000 0.00020 0.00004 0.00024 -0.00030 D111 -0.00087 -0.00000 0.00066 -0.00051 0.00015 -0.00072 D112 3.14106 -0.00000 0.00088 -0.00088 -0.00000 3.14106 D113 -3.14106 -0.00000 -0.00013 0.00048 0.00035 -3.14071 D114 0.00067 -0.00000 0.00019 -0.00036 -0.00016 0.00051 D115 0.00019 -0.00000 -0.00035 0.00086 0.00050 0.00070 D116 -3.14126 -0.00000 -0.00003 0.00002 -0.00001 -3.14127 D117 0.00032 -0.00000 0.00039 -0.00083 -0.00044 -0.00012 D118 -3.14052 -0.00000 0.00046 -0.00108 -0.00063 -3.14114 D119 -3.14142 -0.00000 0.00006 0.00002 0.00008 -3.14134 D120 0.00093 -0.00000 0.00013 -0.00024 -0.00010 0.00083 D121 3.13888 -0.00001 0.00013 -0.00092 -0.00079 3.13809 D122 -0.00051 0.00001 -0.00029 -0.00007 -0.00035 -0.00086 D123 -0.00345 -0.00001 0.00006 -0.00067 -0.00061 -0.00406 D124 3.14035 0.00001 -0.00036 0.00018 -0.00018 3.14017 Item Value Threshold Converged? Maximum Force 0.000781 0.000002 NO RMS Force 0.000117 0.000001 NO Maximum Displacement 0.113887 0.000006 NO RMS Displacement 0.022834 0.000004 NO Predicted change in Energy=-1.320254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967781 7.961952 6.690120 2 9 0 -1.988395 10.825056 2.808152 3 9 0 2.381528 9.357972 -0.040172 4 8 0 1.083940 8.424458 4.478331 5 7 0 1.114066 11.203560 5.087619 6 7 0 2.126822 10.936128 5.936997 7 7 0 2.689686 12.624243 4.543308 8 7 0 -0.489105 7.381565 6.491973 9 7 0 3.765493 4.220252 11.977221 10 6 0 3.044936 11.812487 5.571193 11 6 0 1.466617 12.207393 4.265776 12 6 0 -0.106757 10.431603 5.117271 13 6 0 -0.052891 9.191917 4.184598 14 6 0 -1.351320 8.342350 4.379626 15 6 0 -1.368154 7.119023 3.455806 16 6 0 -1.476106 7.891785 5.808381 17 6 0 -2.187436 7.264154 8.046128 18 6 0 -0.866091 7.026121 7.768230 19 6 0 2.979413 4.697646 11.266312 20 6 0 0.121701 6.434216 8.679830 21 6 0 -0.116174 6.362303 10.059909 22 6 0 0.814705 5.791232 10.911185 23 6 0 2.014003 5.284466 10.391481 24 6 0 2.266982 5.357655 9.015525 25 6 0 1.326352 5.928056 8.172890 26 6 0 0.069766 9.647051 2.735637 27 6 0 1.183447 9.287395 1.976332 28 6 0 1.297270 9.720533 0.664642 29 6 0 0.335696 10.511674 0.056894 30 6 0 -0.779790 10.878206 0.802458 31 6 0 -0.891833 10.445199 2.113207 32 1 0 4.003105 11.870921 6.070256 33 1 0 0.810130 12.599814 3.501555 34 1 0 0.903435 7.979096 5.330012 35 1 0 -2.208624 8.979190 4.144228 36 1 0 -2.739458 7.050359 8.950166 37 1 0 -1.029671 6.771470 10.478812 38 1 0 0.623541 5.742630 11.977704 39 1 0 3.195128 4.965227 8.614069 40 1 0 1.517003 5.978023 7.106695 41 1 0 1.954680 8.669388 2.418777 42 1 0 0.458638 10.831355 -0.971701 43 1 0 -1.564616 11.495616 0.379580 44 1 0 -0.939501 11.081240 4.842730 45 1 0 -0.243974 10.107019 6.150273 46 1 0 -0.487242 6.498213 3.635216 47 1 0 -2.262661 6.517671 3.636975 48 1 0 -1.369865 7.428125 2.407754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922016 0.000000 3 F 8.709812 5.418627 0.000000 4 O 4.639221 4.241652 4.792917 0.000000 5 N 5.453211 3.868397 5.595257 2.845268 0.000000 6 N 5.947092 5.170785 6.187245 3.086065 1.348569 7 N 7.638895 5.303988 5.636646 4.496759 2.190250 8 N 2.553419 5.260802 7.403758 2.759864 4.376072 9 N 9.342951 12.680792 13.142651 9.005522 10.161854 10 C 7.227129 5.826134 6.160534 4.064308 2.081561 11 C 6.600387 3.996577 5.243802 3.808178 1.344395 12 C 4.093714 3.004563 5.826103 2.419636 1.444716 13 C 4.035721 2.882347 4.878797 1.402732 2.494783 14 C 2.845354 3.006530 5.873692 2.438642 3.842642 15 C 3.705418 3.812982 5.594183 2.960149 5.050512 16 C 1.734209 4.227043 7.157977 2.933703 4.265718 17 C 1.713072 6.336879 9.520912 4.977689 5.930566 18 C 2.540709 6.347743 8.772440 4.072026 5.343940 19 C 8.183296 11.565670 12.243883 7.972366 9.164207 20 C 3.979676 7.629455 9.470671 4.747585 6.052719 21 C 4.695319 8.718335 10.827012 6.070154 7.048045 22 C 6.069317 9.942630 11.623631 6.956146 7.955931 23 C 6.759229 10.209026 11.204817 6.759431 7.998532 24 C 6.292266 9.302268 9.900571 5.602767 7.136685 25 C 4.977441 7.984270 8.962818 4.465484 6.115137 26 C 5.263477 2.372548 3.623938 2.358022 3.007507 27 C 6.419446 3.621727 2.346630 2.648501 3.654669 28 C 7.588785 4.075561 1.343068 4.033552 4.668582 29 C 7.836691 3.615111 2.350719 4.946255 5.137388 30 C 6.925057 2.342298 3.607641 4.796500 4.696290 31 C 5.605731 1.352661 4.066202 3.685225 3.666861 32 H 8.016079 6.901683 6.803069 4.788930 3.123698 33 H 6.778593 3.385605 5.051997 4.296820 2.134830 34 H 4.103231 4.777232 5.738025 0.977900 3.240415 35 H 2.844760 2.289284 6.222715 3.355642 4.108294 36 H 2.447639 7.248225 10.600743 6.041840 6.856967 37 H 4.419016 8.728673 11.356729 6.573089 7.300959 38 H 6.766205 10.804348 12.672433 7.977766 8.805433 39 H 7.117822 9.742442 9.739304 5.790313 7.462136 40 H 4.921667 7.366073 7.952935 3.616751 5.616518 41 H 6.555567 4.510694 2.588973 2.249431 3.775099 42 H 8.870024 4.502811 2.595402 5.990576 6.106020 43 H 7.367400 2.554840 4.507524 5.765989 5.424598 44 H 4.154123 2.303327 6.151555 3.359404 2.071731 45 H 3.508829 3.837754 6.765793 2.718411 2.043504 46 H 4.198577 4.653931 5.469602 2.624857 5.178219 47 H 3.450338 4.394967 6.569415 3.942519 5.955183 48 H 4.601844 3.475923 4.877459 3.361715 5.254094 6 7 8 9 10 6 N 0.000000 7 N 2.260292 0.000000 8 N 4.448144 6.433326 0.000000 9 N 9.180007 11.271535 7.627808 0.000000 10 C 1.320891 1.357092 5.741981 9.959841 0.000000 11 C 2.201129 1.321623 5.662986 11.337797 2.085943 12 C 2.432153 3.599611 3.367302 10.031656 3.470742 13 C 3.296107 4.408091 2.965068 10.001124 4.287956 14 C 4.609832 5.889917 2.475587 10.044746 5.726146 15 C 5.739465 6.925040 3.171744 10.362033 6.780769 16 C 4.718650 6.430428 1.304528 8.888707 5.988989 17 C 6.045217 8.049015 2.305106 7.756043 7.361410 18 C 5.253484 7.374459 1.377422 6.858577 6.559909 19 C 8.249070 10.397772 6.482928 1.162420 9.113706 20 C 5.640111 7.875392 2.461153 5.389958 6.865473 21 C 6.553572 8.804410 3.729363 4.830301 7.736000 22 C 7.275586 9.526566 4.874271 3.508784 8.351345 23 C 7.196974 9.409039 5.086211 2.591301 8.180040 24 C 6.373095 8.542993 4.249770 3.508684 7.357547 25 C 5.542630 7.737666 2.869504 4.831039 6.659496 26 C 4.017699 4.358363 4.422083 11.336465 4.645549 27 C 4.392624 4.471317 5.178863 11.504811 4.771190 28 C 5.473897 5.041270 6.528375 12.818723 5.612918 29 C 6.161485 5.489273 7.203340 13.908260 6.280094 30 C 5.900444 5.392575 6.684427 13.779088 6.184031 31 C 4.896392 4.845710 5.359256 12.559436 5.415283 32 H 2.100484 2.150380 6.364912 9.668579 1.081927 33 H 3.230001 2.149087 6.153107 12.279582 3.146052 34 H 3.257168 5.038550 1.909545 8.155102 4.397622 35 H 5.083278 6.118752 3.319798 10.940446 6.137076 36 H 6.918024 8.942270 3.349104 7.712779 8.219156 37 H 6.923576 9.127913 4.069314 5.634495 8.130129 38 H 8.106936 10.339043 5.832438 3.491346 9.151486 39 H 6.630207 8.688332 4.890353 3.491575 7.494440 40 H 5.130582 7.219307 2.524339 5.645129 6.223610 41 H 4.188748 4.549147 4.921533 10.697556 4.583171 42 H 7.108018 6.213481 8.276816 14.910284 7.103592 43 H 6.695120 6.058838 7.446038 14.691708 6.949908 44 H 3.258959 3.954935 4.075592 10.959521 4.115959 45 H 2.520631 4.186301 2.757707 9.202346 3.749784 46 H 5.641508 6.960298 2.990213 9.636592 6.668268 47 H 6.639309 7.914380 3.470277 10.544026 7.742536 48 H 6.081814 6.931103 4.178366 11.324180 6.980003 11 12 13 14 15 11 C 0.000000 12 C 2.520710 0.000000 13 C 3.377661 1.552290 0.000000 14 C 4.784588 2.541267 1.563879 0.000000 15 C 5.880773 3.914687 2.560848 1.533054 0.000000 16 C 5.446442 2.967058 2.520428 1.503304 2.478593 17 C 7.216563 4.789589 4.814973 3.912140 4.665119 18 C 6.674900 4.381949 4.265487 3.667498 4.342545 19 C 10.377493 8.956194 8.918744 8.914346 9.261123 20 C 7.390686 5.359396 5.276600 4.929759 5.475313 21 C 8.381067 6.402262 6.521503 6.140993 6.764189 22 C 9.260323 7.480078 7.587117 7.339014 7.881026 23 C 9.260174 7.668633 7.620079 7.537802 7.931467 24 C 8.373746 6.824659 6.589478 6.594852 6.872198 25 C 7.396978 5.627836 5.334938 5.233316 5.561443 26 C 3.293610 2.513735 1.523706 2.534646 2.996195 27 C 3.721307 3.583202 2.532604 3.618559 3.660785 28 C 4.379648 4.722586 3.806896 4.766080 4.654346 29 C 4.676444 5.080314 4.350942 5.122303 5.095664 30 C 4.336779 4.389765 3.848483 4.421915 4.638737 31 C 3.647077 3.104985 2.562265 3.125660 3.618411 32 H 3.130995 4.457664 5.213815 6.631658 7.633236 33 H 1.081204 2.855233 3.581217 4.854778 5.897973 34 H 4.396393 2.660928 1.922879 2.473682 3.067978 35 H 4.893206 2.733892 2.166580 1.093594 2.154190 36 H 8.138155 5.749349 5.874908 4.948334 5.663318 37 H 8.624531 6.557017 6.813941 6.306441 7.039742 38 H 10.098404 8.341783 8.549130 8.269789 8.859122 39 H 8.622319 7.280886 6.930710 7.071468 7.215959 40 H 6.846782 5.140893 4.618694 4.610231 4.791139 41 H 4.020832 3.825806 2.724243 3.857656 3.810550 42 H 5.508236 6.128218 5.434781 6.173151 6.059818 43 H 4.979711 5.069832 4.697926 5.097936 5.353161 44 H 2.718547 1.091267 2.188323 2.808127 4.219771 45 H 3.299851 1.091456 2.176650 2.734129 4.177566 46 H 6.067117 4.220524 2.783258 2.168322 1.092521 47 H 6.831972 4.707235 3.512060 2.170605 1.092972 48 H 5.859973 4.237666 2.828879 2.173575 1.092685 16 17 18 19 20 16 C 0.000000 17 C 2.430519 0.000000 18 C 2.227666 1.371073 0.000000 19 C 7.735837 6.607032 5.696163 0.000000 20 C 3.594818 2.534263 1.468707 4.227538 0.000000 21 C 4.718498 3.026347 2.500965 3.716066 1.402275 22 C 5.974842 4.403510 3.772028 2.451123 2.423350 23 C 6.323272 5.203070 4.267288 1.428882 2.798657 24 C 5.542409 4.941286 3.762402 2.451369 2.423614 25 C 4.159435 3.761374 2.485217 3.716958 1.401560 26 C 3.861663 6.242954 5.750834 10.282756 6.757103 27 C 4.868834 7.231789 6.546758 10.516416 7.362392 28 C 6.123233 8.524278 7.899427 11.851346 8.742144 29 C 6.574652 8.985568 8.547401 12.901287 9.540780 30 C 5.870505 8.216665 7.960400 12.720973 9.089264 31 C 4.529416 6.855450 6.608331 11.480428 7.761171 32 H 6.776714 7.965499 7.075610 8.916434 7.171675 33 H 5.719603 7.622848 7.216667 11.288998 8.081031 34 H 2.428719 4.176352 3.159793 7.093466 3.770815 35 H 2.118594 4.262232 4.330157 9.796501 5.699035 36 H 3.489250 1.080611 2.215189 6.603429 2.939208 37 H 4.823622 2.738816 2.727428 4.581883 2.162344 38 H 6.862064 5.066944 4.646076 2.673612 3.406773 39 H 6.185229 5.880444 4.632086 2.674420 3.407082 40 H 3.782434 4.032312 2.686126 4.591341 2.151682 41 H 4.885118 7.127334 6.266874 9.752111 6.896128 42 H 7.638968 10.052257 9.623986 13.919254 10.611334 43 H 6.516696 8.778903 8.663514 13.615489 9.866894 44 H 3.375360 5.137047 5.000793 9.867652 6.119176 45 H 2.557793 3.931055 3.535074 8.113285 4.474579 46 H 2.764515 4.788890 4.183780 8.572826 5.081637 47 H 2.687352 4.472530 4.390466 9.433907 5.578757 48 H 3.433734 5.699699 5.399082 10.239422 6.523156 21 22 23 24 25 21 C 0.000000 22 C 1.384676 0.000000 23 C 2.410254 1.401863 0.000000 24 C 2.789173 2.427061 1.400932 0.000000 25 C 2.414600 2.789043 2.410232 1.385704 0.000000 26 C 8.029266 9.069832 9.023533 7.916039 6.706240 27 C 8.694216 9.601599 9.355639 8.134319 7.050028 28 C 10.077032 10.984713 10.714653 9.471658 8.411748 29 C 10.838901 11.845997 11.702312 10.514316 9.373384 30 C 10.321539 11.428301 11.447469 10.354408 9.124860 31 C 8.967818 10.098321 10.178746 9.138009 7.876844 32 H 7.951770 8.400184 8.124709 7.356043 6.848628 33 H 9.098164 10.062774 10.121003 9.218197 8.160895 34 H 5.101525 5.995341 5.840622 4.723793 3.530946 35 H 6.798657 8.068166 8.397008 7.541625 6.167300 36 H 2.930285 4.250067 5.271732 5.285258 4.288884 37 H 1.085068 2.132963 3.388621 3.874016 3.402861 38 H 2.146883 1.084605 2.158564 3.409341 3.873620 39 H 3.873886 3.409610 2.157814 1.084722 2.148023 40 H 3.396529 3.873274 3.393795 2.142651 1.084258 41 H 8.246088 9.039044 8.661710 7.387976 6.404647 42 H 11.916344 12.912498 12.740057 11.531530 10.412435 43 H 11.052496 12.211301 12.313532 11.266555 10.004554 44 H 7.082739 8.239391 8.550697 7.775164 6.540593 45 H 5.415209 6.512534 6.807593 6.088599 4.901085 46 H 6.436835 7.425268 7.305923 6.150963 4.919825 47 H 6.773893 7.931710 8.089128 7.126858 5.814050 48 H 7.827081 8.930850 8.932285 7.821517 6.538851 26 27 28 29 30 26 C 0.000000 27 C 1.395056 0.000000 28 C 2.408565 1.386036 0.000000 29 C 2.827358 2.429359 1.385599 0.000000 30 C 2.444313 2.786209 2.381885 1.390870 0.000000 31 C 1.396113 2.380342 2.723169 2.395760 1.384959 32 H 5.615730 5.602257 6.416102 7.173420 7.184097 33 H 3.139041 3.665759 4.071319 4.055996 3.574479 34 H 3.194974 3.610709 4.995336 5.877248 5.633544 35 H 2.760658 4.037438 4.994837 5.052561 4.100641 36 H 7.297597 8.308301 9.595567 10.026343 9.212917 37 H 8.332736 9.138924 10.508547 11.156600 10.514730 38 H 10.048232 10.625737 12.010953 12.842598 12.378594 39 H 8.139000 8.172365 9.455591 10.590782 10.572821 40 H 5.887480 6.114232 7.453504 8.464584 8.308457 41 H 2.146887 1.082816 2.148042 3.404940 3.868939 42 H 3.911285 3.405886 2.148219 1.084121 2.164149 43 H 3.411657 3.870105 3.379729 2.164129 1.084423 44 H 2.741416 3.992621 4.930627 4.985454 4.048521 45 H 3.459732 4.486769 5.711125 6.134250 5.429636 46 H 3.321850 3.650018 4.732034 5.439622 5.224408 47 H 4.005702 4.722792 5.636151 5.959908 5.408110 48 H 2.665273 3.187854 3.925199 4.236007 3.850744 31 32 33 34 35 31 C 0.000000 32 H 6.453784 0.000000 33 H 3.076777 4.162282 0.000000 34 H 4.433112 5.030130 4.970210 0.000000 35 H 2.829871 7.117392 4.757607 3.477238 0.000000 36 H 7.853831 8.774613 8.548882 5.219074 5.205690 37 H 9.137759 8.412407 9.275590 5.630755 6.811088 38 H 11.032625 9.158348 10.904168 7.019397 8.936433 39 H 9.433692 7.403541 9.492783 5.012015 8.080341 40 H 7.119907 6.479286 7.572637 2.745426 5.627035 41 H 3.368903 5.270593 4.234460 3.171262 4.517329 42 H 3.389623 7.951924 4.822968 6.931436 6.059499 43 H 2.135762 7.970205 4.074973 6.554690 4.573808 44 H 2.803055 5.153616 2.676943 3.641037 2.552880 45 H 4.102681 4.599503 3.786934 2.552926 3.025899 46 H 4.249577 7.413408 6.239437 2.645624 3.062271 47 H 4.430182 8.592901 6.815632 3.876377 2.513822 48 H 3.068878 7.875351 5.717967 3.743133 2.474806 36 37 38 39 40 36 H 0.000000 37 H 2.310392 0.000000 38 H 4.710191 2.457295 0.000000 39 H 6.299209 4.958699 4.304817 0.000000 40 H 4.760856 4.299567 4.957863 2.472657 0.000000 41 H 8.204585 8.801852 10.085183 7.324013 5.423245 42 H 11.089057 12.239770 13.914359 11.566625 9.483431 43 H 9.726022 11.162357 13.130170 11.537242 9.230076 44 H 6.029832 7.095609 9.047193 8.289980 6.099408 45 H 4.838389 5.520821 7.332082 6.658509 4.589597 46 H 5.798796 6.870495 8.449961 6.379566 4.042124 47 H 5.361071 6.956681 8.859944 7.547781 5.159074 48 H 6.694896 8.104869 9.919601 8.088471 5.702355 41 42 43 44 45 41 H 0.000000 42 H 4.290406 0.000000 43 H 4.952911 2.522054 0.000000 44 H 4.479828 5.985386 4.525725 0.000000 45 H 4.563433 7.193111 6.080559 1.772719 0.000000 46 H 3.486647 6.394881 6.060854 4.760963 4.405471 47 H 4.888748 6.874099 5.989810 4.902118 4.824436 48 H 3.548726 5.132847 4.549276 4.411301 4.738202 46 47 48 46 H 0.000000 47 H 1.775527 0.000000 48 H 1.774943 1.771156 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303665 0.0723976 0.0655966 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6591205091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.023542 0.005945 -0.005794 Rot= 1.000000 -0.000167 -0.000199 0.000595 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3139 1507. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75132546 A.U. after 9 cycles NFock= 9 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 -0.000107450 0.000157295 0.000131276 2 9 -0.000073820 -0.000033987 -0.000042704 3 9 -0.000018339 0.000005317 0.000029754 4 8 -0.000199560 -0.000272733 0.000415157 5 7 0.000248795 0.000132999 0.000125081 6 7 0.000012310 -0.000254921 0.000139292 7 7 -0.000050177 0.000137318 -0.000151798 8 7 0.000084231 0.000019455 -0.000181156 9 7 0.000036345 -0.000057726 0.000097278 10 6 -0.000337225 -0.000065608 -0.000085663 11 6 0.000232439 0.000103696 -0.000070040 12 6 -0.000049573 0.000020809 0.000117411 13 6 -0.000025537 -0.000006846 0.000176502 14 6 -0.000156477 0.000061962 -0.000006073 15 6 0.000092742 0.000081528 -0.000015741 16 6 0.000457596 -0.000183051 -0.000049619 17 6 -0.000084157 -0.000157435 0.000024280 18 6 -0.000064957 0.000201195 -0.000045484 19 6 -0.000063444 0.000099390 -0.000207857 20 6 -0.000110668 0.000044882 0.000061197 21 6 -0.000019051 -0.000007334 0.000139712 22 6 -0.000126001 0.000043764 0.000072157 23 6 0.000030167 -0.000037764 0.000051790 24 6 0.000054863 -0.000015776 -0.000109061 25 6 0.000197284 -0.000088537 -0.000048984 26 6 0.000075892 -0.000003994 0.000077088 27 6 -0.000053241 -0.000034787 -0.000018624 28 6 0.000104895 -0.000069055 -0.000041065 29 6 -0.000102476 0.000076115 0.000050875 30 6 0.000017653 0.000017683 -0.000061083 31 6 0.000014705 -0.000175301 -0.000005792 32 1 -0.000034279 -0.000010319 -0.000005208 33 1 0.000039997 0.000037054 0.000050489 34 1 -0.000093953 0.000310662 -0.000553068 35 1 -0.000019428 -0.000053894 -0.000052052 36 1 0.000002041 -0.000005071 0.000030975 37 1 0.000015654 -0.000014286 0.000014115 38 1 -0.000041065 0.000016621 0.000008273 39 1 0.000015179 -0.000006297 -0.000038409 40 1 0.000004642 0.000020760 0.000000413 41 1 0.000024338 -0.000010378 -0.000004846 42 1 0.000004287 0.000000131 -0.000013728 43 1 0.000002473 -0.000001666 0.000011830 44 1 0.000035923 -0.000060136 0.000070479 45 1 -0.000004807 -0.000014488 -0.000059709 46 1 -0.000003972 -0.000013060 0.000015904 47 1 0.000028759 0.000048493 0.000009378 48 1 0.000006450 0.000017322 -0.000052941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553068 RMS 0.000116877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605763 RMS 0.000091188 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= -4.87D-06 DEPred=-1.32D-05 R= 3.69D-01 Trust test= 3.69D-01 RLast= 3.98D-02 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00260 0.00315 0.00369 0.00702 0.00813 Eigenvalues --- 0.00920 0.01164 0.01303 0.01558 0.01625 Eigenvalues --- 0.01798 0.01806 0.02033 0.02073 0.02080 Eigenvalues --- 0.02136 0.02147 0.02151 0.02183 0.02183 Eigenvalues --- 0.02192 0.02205 0.02213 0.02218 0.02222 Eigenvalues --- 0.02237 0.02245 0.02252 0.02261 0.02268 Eigenvalues --- 0.02277 0.02403 0.02488 0.02512 0.02894 Eigenvalues --- 0.03144 0.04470 0.04514 0.05004 0.05409 Eigenvalues --- 0.05550 0.05621 0.05882 0.05927 0.06212 Eigenvalues --- 0.06938 0.08064 0.08591 0.09586 0.12726 Eigenvalues --- 0.15598 0.15677 0.15907 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16021 0.16143 0.16957 0.18298 Eigenvalues --- 0.18952 0.19215 0.20612 0.21857 0.22033 Eigenvalues --- 0.22333 0.22859 0.23221 0.23358 0.23638 Eigenvalues --- 0.23934 0.24547 0.24589 0.24952 0.24988 Eigenvalues --- 0.25005 0.25086 0.25160 0.25596 0.25896 Eigenvalues --- 0.27403 0.27716 0.29254 0.30209 0.30678 Eigenvalues --- 0.31084 0.32663 0.33608 0.34345 0.34457 Eigenvalues --- 0.34528 0.34585 0.34663 0.34774 0.35323 Eigenvalues --- 0.35418 0.35451 0.35452 0.35481 0.35495 Eigenvalues --- 0.35662 0.35826 0.35870 0.35961 0.36149 Eigenvalues --- 0.38685 0.39682 0.40961 0.41716 0.42441 Eigenvalues --- 0.42985 0.43124 0.45502 0.45969 0.46490 Eigenvalues --- 0.46816 0.46862 0.47018 0.47479 0.47721 Eigenvalues --- 0.47930 0.48109 0.49436 0.50829 0.52328 Eigenvalues --- 0.53243 0.54406 0.55466 0.57634 0.59618 Eigenvalues --- 0.63322 0.64470 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.10861746D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65028 1.03191 -0.86362 -1.00636 0.45316 RFO-DIIS coefs: 0.99535 -0.03745 -0.14140 -0.06686 -0.01501 Iteration 1 RMS(Cart)= 0.00730154 RMS(Int)= 0.00001006 Iteration 2 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27718 0.00020 0.00004 0.00047 0.00050 3.27768 R2 3.23724 -0.00002 0.00010 -0.00012 -0.00002 3.23722 R3 2.55616 0.00003 0.00003 -0.00002 0.00001 2.55616 R4 2.53803 -0.00003 -0.00002 -0.00003 -0.00005 2.53798 R5 2.65078 -0.00029 0.00036 -0.00066 -0.00030 2.65048 R6 1.84796 -0.00061 -0.00002 -0.00056 -0.00059 1.84738 R7 2.54843 -0.00012 -0.00024 0.00023 -0.00002 2.54841 R8 2.54054 0.00019 0.00017 -0.00002 0.00015 2.54069 R9 2.73012 0.00013 -0.00014 0.00030 0.00016 2.73028 R10 2.49612 -0.00006 -0.00006 -0.00001 -0.00007 2.49605 R11 2.56453 0.00008 -0.00002 0.00010 0.00008 2.56461 R12 2.49751 -0.00022 -0.00037 0.00023 -0.00014 2.49736 R13 2.46520 -0.00012 -0.00021 0.00005 -0.00016 2.46504 R14 2.60295 0.00007 -0.00018 0.00032 0.00014 2.60309 R15 2.19666 0.00011 -0.00004 0.00009 0.00004 2.19670 R16 2.04455 -0.00003 -0.00012 0.00008 -0.00003 2.04451 R17 2.04318 -0.00005 0.00002 -0.00009 -0.00007 2.04311 R18 2.93340 0.00010 -0.00022 0.00041 0.00019 2.93359 R19 2.06220 -0.00008 0.00007 -0.00016 -0.00008 2.06211 R20 2.06255 -0.00005 0.00012 -0.00024 -0.00012 2.06244 R21 2.95530 -0.00031 -0.00057 0.00027 -0.00030 2.95500 R22 2.87939 -0.00005 -0.00017 0.00007 -0.00010 2.87929 R23 2.89705 -0.00008 0.00008 -0.00021 -0.00013 2.89693 R24 2.84083 -0.00008 -0.00071 0.00079 0.00008 2.84091 R25 2.06659 -0.00001 0.00018 -0.00025 -0.00007 2.06652 R26 2.06456 0.00001 -0.00003 0.00004 0.00001 2.06457 R27 2.06542 -0.00005 0.00013 -0.00021 -0.00009 2.06533 R28 2.06487 0.00006 -0.00011 0.00021 0.00010 2.06497 R29 2.59095 0.00003 0.00010 -0.00012 -0.00002 2.59094 R30 2.04206 0.00003 -0.00008 0.00013 0.00005 2.04211 R31 2.77545 0.00002 0.00004 -0.00003 0.00002 2.77547 R32 2.70020 -0.00010 0.00019 -0.00034 -0.00015 2.70004 R33 2.64992 0.00011 -0.00024 0.00039 0.00015 2.65007 R34 2.64856 0.00019 -0.00033 0.00062 0.00029 2.64885 R35 2.61666 -0.00007 0.00018 -0.00030 -0.00011 2.61654 R36 2.05048 -0.00001 0.00002 -0.00004 -0.00002 2.05047 R37 2.64914 0.00017 -0.00033 0.00056 0.00023 2.64937 R38 2.04961 0.00002 -0.00005 0.00008 0.00003 2.04964 R39 2.64738 0.00010 -0.00017 0.00032 0.00014 2.64752 R40 2.61860 -0.00008 0.00018 -0.00031 -0.00013 2.61847 R41 2.04983 0.00003 -0.00009 0.00015 0.00006 2.04989 R42 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R43 2.63627 0.00003 -0.00005 0.00010 0.00004 2.63632 R44 2.63827 -0.00002 -0.00003 -0.00000 -0.00003 2.63824 R45 2.61923 0.00001 -0.00011 0.00014 0.00003 2.61926 R46 2.04622 0.00002 -0.00002 0.00005 0.00003 2.04626 R47 2.61840 0.00007 -0.00006 0.00017 0.00011 2.61851 R48 2.62836 -0.00005 0.00003 -0.00010 -0.00007 2.62829 R49 2.04869 0.00001 -0.00003 0.00005 0.00002 2.04872 R50 2.61719 0.00002 0.00003 -0.00000 0.00003 2.61722 R51 2.04926 -0.00001 0.00000 -0.00001 -0.00001 2.04925 A1 1.56496 -0.00001 -0.00056 0.00061 0.00004 1.56500 A2 1.85662 -0.00037 0.00181 -0.00300 -0.00119 1.85543 A3 1.91363 0.00012 0.00053 -0.00036 0.00017 1.91381 A4 2.11264 -0.00027 -0.00068 -0.00003 -0.00071 2.11192 A5 2.25637 0.00015 0.00013 0.00038 0.00050 2.25688 A6 1.78851 -0.00023 -0.00111 0.00076 -0.00035 1.78816 A7 1.78507 -0.00015 -0.00083 0.00060 -0.00023 1.78484 A8 1.95993 -0.00010 -0.00014 0.00002 -0.00012 1.95980 A9 2.00938 0.00026 0.00124 -0.00085 0.00039 2.00978 A10 2.12193 -0.00014 -0.00060 0.00037 -0.00022 2.12171 A11 2.15184 -0.00012 -0.00063 0.00047 -0.00017 2.15167 A12 1.92818 0.00001 0.00017 -0.00016 0.00001 1.92819 A13 2.14584 0.00003 0.00023 -0.00016 0.00006 2.14590 A14 2.20913 -0.00004 -0.00039 0.00031 -0.00009 2.20904 A15 1.96608 0.00004 0.00036 -0.00034 0.00001 1.96609 A16 1.89820 0.00003 -0.00002 0.00081 0.00079 1.89898 A17 1.85935 -0.00003 -0.00063 0.00014 -0.00049 1.85886 A18 1.92916 0.00005 0.00016 0.00027 0.00043 1.92959 A19 1.91296 -0.00008 -0.00021 -0.00035 -0.00056 1.91239 A20 1.89569 -0.00001 0.00032 -0.00053 -0.00021 1.89548 A21 1.91691 -0.00005 -0.00058 0.00055 -0.00003 1.91688 A22 1.92788 -0.00010 -0.00021 -0.00072 -0.00093 1.92695 A23 1.87267 -0.00001 0.00071 -0.00114 -0.00043 1.87224 A24 1.90721 0.00003 -0.00031 0.00060 0.00029 1.90750 A25 1.91305 0.00021 0.00052 0.00042 0.00095 1.91399 A26 1.92591 -0.00008 -0.00011 0.00027 0.00015 1.92606 A27 1.94707 -0.00006 0.00048 -0.00111 -0.00064 1.94643 A28 1.92865 -0.00030 -0.00152 0.00072 -0.00079 1.92785 A29 1.88355 0.00015 0.00035 0.00034 0.00069 1.88424 A30 1.90990 0.00023 -0.00026 0.00067 0.00041 1.91031 A31 1.90325 -0.00008 0.00054 -0.00057 -0.00003 1.90322 A32 1.89024 0.00007 0.00046 -0.00006 0.00040 1.89064 A33 1.92370 0.00000 0.00018 -0.00022 -0.00004 1.92366 A34 1.92638 -0.00004 0.00011 -0.00027 -0.00016 1.92623 A35 1.93079 0.00001 -0.00016 0.00025 0.00009 1.93088 A36 1.89656 0.00001 -0.00007 0.00010 0.00003 1.89659 A37 1.89601 0.00000 -0.00007 0.00013 0.00006 1.89608 A38 1.88951 0.00002 -0.00000 0.00002 0.00002 1.88953 A39 1.98251 0.00006 0.00054 -0.00058 -0.00004 1.98247 A40 2.14420 -0.00000 -0.00008 -0.00022 -0.00030 2.14390 A41 2.15609 -0.00005 -0.00042 0.00084 0.00041 2.15651 A42 1.92760 -0.00006 0.00046 -0.00062 -0.00017 1.92743 A43 2.10611 0.00005 -0.00016 0.00040 0.00024 2.10635 A44 2.24918 0.00002 -0.00029 0.00027 -0.00002 2.24916 A45 1.98970 0.00013 -0.00028 0.00055 0.00027 1.98997 A46 2.08866 -0.00006 0.00008 -0.00022 -0.00014 2.08851 A47 2.20474 -0.00006 0.00020 -0.00034 -0.00014 2.20460 A48 2.11465 0.00003 0.00018 -0.00014 0.00004 2.11469 A49 2.09337 -0.00008 0.00005 -0.00024 -0.00019 2.09319 A50 2.07516 0.00005 -0.00023 0.00038 0.00014 2.07531 A51 2.10850 -0.00004 0.00014 -0.00024 -0.00010 2.10840 A52 2.09835 0.00004 -0.00022 0.00037 0.00015 2.09851 A53 2.07619 -0.00000 0.00008 -0.00013 -0.00005 2.07613 A54 2.09013 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0.00000 2.06982 A73 2.07625 0.00004 -0.00005 0.00012 0.00007 2.07632 A74 2.13712 -0.00003 0.00008 -0.00015 -0.00007 2.13704 A75 2.06227 0.00001 -0.00004 0.00009 0.00004 2.06231 A76 2.10113 -0.00001 0.00001 -0.00006 -0.00005 2.10108 A77 2.11979 0.00000 0.00004 -0.00002 0.00001 2.11980 A78 2.08267 0.00000 0.00002 -0.00004 -0.00002 2.08265 A79 2.11933 0.00001 0.00003 0.00002 0.00005 2.11938 A80 2.08119 -0.00001 -0.00005 0.00002 -0.00003 2.08115 A81 2.08272 0.00004 0.00004 0.00003 0.00007 2.08279 A82 2.05332 -0.00006 0.00006 -0.00017 -0.00011 2.05321 A83 2.14714 0.00002 -0.00009 0.00014 0.00005 2.14718 A84 3.14248 -0.00010 -0.00031 -0.00079 -0.00110 3.14138 A85 3.14137 0.00004 0.00069 0.00058 0.00127 3.14264 D1 0.00219 -0.00006 -0.00138 -0.00094 -0.00232 -0.00013 D2 3.11523 0.00001 -0.00010 0.00043 0.00033 3.11556 D3 0.00509 0.00008 0.00073 0.00197 0.00270 0.00778 D4 -3.11254 0.00001 0.00044 0.00018 0.00061 -3.11192 D5 1.27669 -0.00005 -0.00178 0.00153 -0.00024 1.27645 D6 -0.82823 0.00000 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0.00134 0.00029 0.00261 D25 3.13376 -0.00003 -0.00058 -0.00006 -0.00065 3.13311 D26 -0.00889 0.00003 0.00164 -0.00037 0.00126 -0.00762 D27 -3.12170 -0.00005 0.00034 -0.00174 -0.00140 -3.12309 D28 0.01308 0.00004 -0.00108 0.00197 0.00089 0.01397 D29 -3.14149 0.00001 -0.00082 0.00070 -0.00012 3.14158 D30 0.93025 -0.00000 -0.00362 -0.00146 -0.00508 0.92517 D31 3.04763 -0.00014 -0.00444 -0.00162 -0.00607 3.04156 D32 -1.12305 -0.00009 -0.00445 -0.00065 -0.00510 -1.12815 D33 3.05773 0.00010 -0.00328 -0.00047 -0.00375 3.05398 D34 -1.10809 -0.00004 -0.00410 -0.00063 -0.00473 -1.11282 D35 1.00443 0.00001 -0.00411 0.00034 -0.00377 1.00066 D36 -1.13656 0.00006 -0.00292 -0.00118 -0.00410 -1.14066 D37 0.98081 -0.00008 -0.00374 -0.00134 -0.00508 0.97573 D38 3.09333 -0.00003 -0.00375 -0.00037 -0.00412 3.08921 D39 -1.05479 -0.00004 -0.00114 0.00048 -0.00067 -1.05546 D40 1.07413 0.00000 -0.00221 0.00107 -0.00114 1.07300 D41 3.13796 0.00000 -0.00231 0.00162 -0.00069 3.13727 D42 3.11769 0.00007 -0.00010 -0.00014 -0.00024 3.11745 D43 -1.03657 0.00011 -0.00116 0.00046 -0.00070 -1.03727 D44 1.02725 0.00011 -0.00127 0.00101 -0.00026 1.02699 D45 1.01301 -0.00016 -0.00047 -0.00121 -0.00169 1.01132 D46 -3.14125 -0.00012 -0.00154 -0.00062 -0.00216 3.13978 D47 -1.07743 -0.00012 -0.00164 -0.00007 -0.00171 -1.07913 D48 -0.00806 -0.00013 -0.00397 -0.00003 -0.00400 -0.01206 D49 -3.13239 -0.00019 -0.00375 -0.00181 -0.00556 -3.13795 D50 2.07268 -0.00007 -0.00396 0.00020 -0.00376 2.06893 D51 -1.05165 -0.00014 -0.00374 -0.00157 -0.00531 -1.05696 D52 -2.10933 0.00005 -0.00408 0.00139 -0.00269 -2.11202 D53 1.04953 -0.00002 -0.00386 -0.00039 -0.00425 1.04528 D54 1.00578 -0.00011 -0.00114 0.00161 0.00048 1.00625 D55 3.10087 -0.00012 -0.00103 0.00142 0.00038 3.10125 D56 -1.09146 -0.00012 -0.00107 0.00143 0.00037 -1.09109 D57 -1.13393 0.00016 0.00065 0.00097 0.00162 -1.13230 D58 0.96116 0.00015 0.00075 0.00078 0.00153 0.96269 D59 3.05202 0.00015 0.00072 0.00080 0.00151 3.05354 D60 3.08454 -0.00001 -0.00007 0.00099 0.00092 3.08546 D61 -1.10356 -0.00002 0.00003 0.00079 0.00083 -1.10273 D62 0.98731 -0.00002 -0.00000 0.00081 0.00081 0.98812 D63 2.37283 0.00002 0.00152 -0.00190 -0.00038 2.37245 D64 -0.80017 0.00010 0.00294 -0.00041 0.00253 -0.79764 D65 -1.75971 -0.00011 0.00093 -0.00236 -0.00143 -1.76113 D66 1.35049 -0.00003 0.00235 -0.00087 0.00148 1.35196 D67 0.31310 -0.00003 0.00170 -0.00270 -0.00100 0.31210 D68 -2.85989 0.00005 0.00312 -0.00121 0.00191 -2.85798 D69 -0.01118 -0.00009 0.00001 -0.00263 -0.00261 -0.01379 D70 -3.13878 -0.00005 -0.00026 -0.00127 -0.00153 -3.14031 D71 3.10394 -0.00001 0.00034 -0.00065 -0.00031 3.10363 D72 -0.02367 0.00003 0.00007 0.00071 0.00078 -0.02289 D73 2.86573 0.00004 -0.00018 0.00171 0.00153 2.86726 D74 -0.27684 0.00004 -0.00015 0.00166 0.00151 -0.27533 D75 -0.29057 0.00001 0.00011 0.00028 0.00039 -0.29018 D76 2.85005 0.00001 0.00014 0.00023 0.00036 2.85041 D77 3.13080 -0.00001 -0.00002 -0.00016 -0.00017 3.13063 D78 -0.02961 -0.00000 -0.00019 0.00017 -0.00002 -0.02964 D79 -0.00983 -0.00001 -0.00004 -0.00011 -0.00015 -0.00998 D80 3.11294 0.00000 -0.00022 0.00022 0.00000 3.11294 D81 -3.13395 0.00001 0.00008 0.00007 0.00015 -3.13380 D82 -0.00124 0.00001 0.00026 0.00001 0.00027 -0.00097 D83 0.00669 0.00000 0.00011 0.00002 0.00013 0.00682 D84 3.13940 0.00001 0.00028 -0.00004 0.00025 3.13965 D85 0.00627 0.00000 -0.00004 0.00011 0.00008 0.00635 D86 3.13837 0.00000 -0.00015 0.00026 0.00011 3.13847 D87 -3.11673 -0.00000 0.00014 -0.00022 -0.00007 -3.11681 D88 0.01536 -0.00000 0.00003 -0.00007 -0.00005 0.01531 D89 3.13849 0.00000 -0.00012 0.00018 0.00006 3.13855 D90 0.00052 0.00000 0.00006 -0.00004 0.00002 0.00054 D91 0.00636 0.00000 -0.00001 0.00004 0.00004 0.00640 D92 -3.13161 -0.00000 0.00017 -0.00018 -0.00001 -3.13162 D93 -3.14158 -0.00000 0.00018 -0.00026 -0.00009 3.14152 D94 0.00375 -0.00000 -0.00002 -0.00005 -0.00007 0.00368 D95 -0.00361 -0.00000 0.00000 -0.00004 -0.00004 -0.00365 D96 -3.14147 -0.00000 -0.00019 0.00017 -0.00003 -3.14149 D97 -0.00006 -0.00000 -0.00009 0.00005 -0.00003 -0.00009 D98 -3.13273 -0.00001 -0.00026 0.00011 -0.00015 -3.13288 D99 3.13779 -0.00000 0.00011 -0.00016 -0.00005 3.13774 D100 0.00512 -0.00001 -0.00007 -0.00010 -0.00017 0.00496 D101 -3.12591 -0.00001 0.00023 -0.00068 -0.00045 -3.12636 D102 0.01591 -0.00003 -0.00013 -0.00058 -0.00071 0.01520 D103 -0.00064 0.00005 0.00002 0.00100 0.00102 0.00038 D104 3.14118 0.00003 -0.00034 0.00111 0.00077 -3.14124 D105 -0.01281 -0.00001 -0.00102 0.00163 0.00061 -0.01220 D106 3.12610 0.00001 0.00003 0.00031 0.00033 3.12643 D107 -3.13768 -0.00008 -0.00080 -0.00010 -0.00090 -3.13858 D108 0.00123 -0.00005 0.00024 -0.00142 -0.00117 0.00006 D109 3.14110 -0.00002 0.00001 -0.00037 -0.00036 3.14074 D110 -0.00030 -0.00002 -0.00030 0.00008 -0.00022 -0.00052 D111 -0.00072 -0.00000 0.00037 -0.00048 -0.00010 -0.00082 D112 3.14106 0.00000 0.00006 -0.00002 0.00004 3.14110 D113 -3.14071 -0.00002 0.00000 -0.00036 -0.00036 -3.14107 D114 0.00051 0.00001 -0.00015 0.00024 0.00009 0.00060 D115 0.00070 -0.00002 0.00031 -0.00082 -0.00050 0.00019 D116 -3.14127 0.00000 0.00017 -0.00022 -0.00005 -3.14132 D117 -0.00012 0.00002 -0.00005 0.00043 0.00037 0.00025 D118 -3.14114 0.00003 0.00005 0.00041 0.00046 -3.14068 D119 -3.14134 -0.00000 0.00010 -0.00018 -0.00008 -3.14142 D120 0.00083 0.00001 0.00020 -0.00020 0.00001 0.00084 D121 3.13809 0.00004 0.00080 -0.00059 0.00021 3.13830 D122 -0.00086 0.00001 -0.00023 0.00071 0.00048 -0.00038 D123 -0.00406 0.00004 0.00069 -0.00057 0.00012 -0.00394 D124 3.14017 0.00001 -0.00033 0.00072 0.00039 3.14056 Item Value Threshold Converged? Maximum Force 0.000606 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.037229 0.000006 NO RMS Displacement 0.007303 0.000004 NO Predicted change in Energy=-5.251569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969111 7.962371 6.690230 2 9 0 -1.995081 10.818042 2.801891 3 9 0 2.384248 9.361599 -0.037435 4 8 0 1.079268 8.423996 4.477371 5 7 0 1.114896 11.199008 5.093438 6 7 0 2.122335 10.925673 5.947236 7 7 0 2.700007 12.612232 4.557259 8 7 0 -0.490155 7.383316 6.489966 9 7 0 3.770393 4.228229 11.973897 10 6 0 3.046186 11.797958 5.586303 11 6 0 1.476350 12.201471 4.273662 12 6 0 -0.109336 10.432097 5.116967 13 6 0 -0.056434 9.192804 4.183549 14 6 0 -1.354984 8.343626 4.378195 15 6 0 -1.371660 7.121422 3.452998 16 6 0 -1.478170 7.891865 5.806755 17 6 0 -2.187786 7.263447 8.045082 18 6 0 -0.866078 7.028083 7.766676 19 6 0 2.984510 4.705403 11.262583 20 6 0 0.123028 6.437798 8.677918 21 6 0 -0.114592 6.364594 10.058055 22 6 0 0.817532 5.794863 10.908768 23 6 0 2.017850 5.290893 10.388374 24 6 0 2.270684 5.365473 9.012390 25 6 0 1.328784 5.934485 8.170352 26 6 0 0.067399 9.647239 2.734523 27 6 0 1.183148 9.289692 1.977218 28 6 0 1.297817 9.721733 0.665223 29 6 0 0.334892 10.509549 0.055169 30 6 0 -0.783034 10.873217 0.798406 31 6 0 -0.895928 10.441166 2.109413 32 1 0 4.002223 11.851382 6.089956 33 1 0 0.825277 12.597950 3.506958 34 1 0 0.896952 7.979188 5.328599 35 1 0 -2.212563 8.980391 4.143777 36 1 0 -2.738931 7.048869 8.949498 37 1 0 -1.028867 6.771529 10.477412 38 1 0 0.626489 5.745178 11.975276 39 1 0 3.199590 4.975241 8.610467 40 1 0 1.519218 5.985727 7.104178 41 1 0 1.955482 8.674353 2.421499 42 1 0 0.458559 10.828515 -0.973575 43 1 0 -1.569181 11.487582 0.373563 44 1 0 -0.938769 11.085010 4.840359 45 1 0 -0.251586 10.106712 6.148971 46 1 0 -0.490931 6.500256 3.632108 47 1 0 -2.266333 6.520128 3.633262 48 1 0 -1.372967 7.431655 2.405225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921663 0.000000 3 F 8.710785 5.418627 0.000000 4 O 4.636724 4.241499 4.792239 0.000000 5 N 5.450199 3.881788 5.595819 2.842798 0.000000 6 N 5.937677 5.182461 6.191221 3.083323 1.348561 7 N 7.636076 5.323936 5.637157 4.491603 2.190266 8 N 2.553553 5.259662 7.401538 2.756201 4.368751 9 N 9.342476 12.680379 13.135638 9.002472 10.148110 10 C 7.219015 5.841880 6.164450 4.059817 2.081235 11 C 6.600901 4.016319 5.241633 3.803747 1.344476 12 C 4.093044 3.010742 5.825100 2.419572 1.444801 13 C 4.034985 2.882487 4.878742 1.402575 2.494948 14 C 2.845394 3.002864 5.875025 2.437597 3.842537 15 C 3.706577 3.804943 5.595388 2.958562 5.049823 16 C 1.734475 4.225981 7.157720 2.931026 4.262629 17 C 1.713064 6.337455 9.520127 4.974844 5.925247 18 C 2.540547 6.347246 8.770067 4.068473 5.335455 19 C 8.182900 11.564774 12.236458 7.968499 9.149902 20 C 3.979516 7.628933 9.466737 4.743835 6.041641 21 C 4.695042 8.719023 10.823362 6.067164 7.037800 22 C 6.069005 9.943067 11.618760 6.952964 7.944261 23 C 6.758908 10.208218 11.198321 6.755533 7.984829 24 C 6.292198 9.300406 9.893496 5.598252 7.122090 25 C 4.977447 7.982329 8.956946 4.460720 6.101504 26 C 5.263724 2.372581 3.623966 2.357482 3.011597 27 C 6.419931 3.621751 2.346623 2.647827 3.655267 28 C 7.589647 4.075588 1.343040 4.032910 4.671712 29 C 7.837639 3.615027 2.350792 4.945655 5.144698 30 C 6.925716 2.342232 3.607671 4.796002 4.706971 31 C 5.605925 1.352663 4.066199 3.684779 3.677246 32 H 8.005262 6.917140 6.808949 4.784461 3.123347 33 H 6.783744 3.408756 5.046492 4.292797 2.134909 34 H 4.098873 4.775689 5.737372 0.977590 3.235744 35 H 2.844846 2.285808 6.225635 3.355147 4.110487 36 H 2.447808 7.249349 10.600031 6.039001 6.851630 37 H 4.418755 8.730491 11.354287 6.570797 7.292837 38 H 6.765796 10.805442 12.667812 7.974939 8.794459 39 H 7.117804 9.739738 9.730937 5.785513 7.446524 40 H 4.921745 7.362828 7.946536 3.610931 5.602218 41 H 6.555959 4.510770 2.588920 2.248786 3.770905 42 H 8.871167 4.502733 2.595472 5.989975 6.113648 43 H 7.367985 2.554692 4.507585 5.765508 5.437349 44 H 4.158748 2.311368 6.148615 3.359350 2.072338 45 H 3.503726 3.840405 6.765681 2.719734 2.043168 46 H 4.198960 4.647042 5.469872 2.623123 5.176141 47 H 3.452393 4.385979 6.570835 3.940847 5.954556 48 H 4.603325 3.465831 4.879338 3.360355 5.254417 6 7 8 9 10 6 N 0.000000 7 N 2.260580 0.000000 8 N 4.434856 6.422932 0.000000 9 N 9.159284 11.244720 7.627604 0.000000 10 C 1.320854 1.357134 5.728122 9.931093 0.000000 11 C 2.201320 1.321548 5.656304 11.319401 2.085723 12 C 2.431731 3.599815 3.365296 10.027849 3.470327 13 C 3.295521 4.407960 2.963431 9.999056 4.287283 14 C 4.606583 5.890332 2.475824 10.044933 5.723830 15 C 5.735987 6.924367 3.173140 10.364217 6.777783 16 C 4.710346 6.426528 1.304444 8.888379 5.981301 17 C 6.032412 8.041450 2.305364 7.755516 7.348595 18 C 5.237574 7.362068 1.377497 6.858334 6.543053 19 C 8.227272 10.371125 6.482467 1.162444 9.084508 20 C 5.620932 7.857753 2.461124 5.389707 6.843555 21 C 6.534991 8.787133 3.729625 4.829867 7.714177 22 C 7.255654 9.505887 4.874325 3.508309 8.326625 23 C 7.175330 9.384521 5.085853 2.591244 8.152254 24 C 6.350826 8.517512 4.249299 3.508985 7.329143 25 C 5.521224 7.715373 2.869032 4.831120 6.633783 26 C 4.022273 4.363963 4.420359 11.333308 4.650959 27 C 4.395401 4.471772 5.176786 11.499819 4.773658 28 C 5.479869 5.046689 6.526306 12.813209 5.620012 29 C 6.171270 5.503078 7.201434 13.903731 6.293216 30 C 5.912222 5.411536 6.682742 13.776108 6.200164 31 C 4.906479 4.861710 5.357644 12.557196 5.428620 32 H 2.100306 2.150306 6.348628 9.632599 1.081909 33 H 3.230144 2.148942 6.149887 12.264379 3.145807 34 H 3.250545 5.031010 1.904705 8.153915 4.389603 35 H 5.082118 6.123282 3.319931 10.940274 6.137916 36 H 6.904715 8.934473 3.349350 7.711958 8.205639 37 H 6.907205 9.114084 4.069916 5.633892 8.111349 38 H 8.087790 10.319055 5.832582 3.490741 9.127434 39 H 6.607641 8.660352 4.889741 3.492349 7.464487 40 H 5.109337 7.196639 2.523507 5.645419 6.198193 41 H 4.186538 4.541220 4.919384 10.691596 4.578485 42 H 7.118653 6.228633 8.274896 14.905336 7.118120 43 H 6.708865 6.082279 7.444440 14.689350 6.969262 44 H 3.258976 3.956418 4.077377 10.958057 4.116382 45 H 2.519304 4.186058 2.755010 9.201231 3.748628 46 H 5.636780 6.956597 2.991178 9.638798 6.663012 47 H 6.635036 7.914040 3.472846 10.548035 7.739038 48 H 6.080390 6.932441 4.179331 11.325881 6.979454 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.377813 1.552390 0.000000 14 C 4.786476 2.541483 1.563721 0.000000 15 C 5.881458 3.914438 2.560107 1.532987 0.000000 16 C 5.445390 2.966866 2.519638 1.503345 2.478931 17 C 7.213431 4.788962 4.814200 3.912340 4.666204 18 C 6.667239 4.379604 4.263842 3.667627 4.344208 19 C 10.359083 8.951843 8.916100 8.914184 9.262990 20 C 7.378949 5.356192 5.274621 4.929941 5.477337 21 C 8.370152 6.399919 6.520121 6.141332 6.766076 22 C 9.246800 7.477164 7.585407 7.339238 7.882946 23 C 9.243323 7.664504 7.617573 7.537734 7.933414 24 C 8.355680 6.819787 6.586474 6.594742 6.874363 25 C 7.381130 5.623153 5.331985 5.233261 5.563690 26 C 3.298211 2.514613 1.523654 2.534608 2.994470 27 C 3.719957 3.582405 2.532558 3.619647 3.661471 28 C 4.381987 4.722576 3.806886 4.766833 4.653968 29 C 4.686279 5.081844 4.350917 5.122056 5.092835 30 C 4.352755 4.392997 3.848496 4.420503 4.633498 31 C 3.662014 3.108728 2.562264 3.123744 3.612789 32 H 3.130739 4.457128 5.212976 6.628284 7.629200 33 H 1.081168 2.855968 3.581928 4.859204 5.901000 34 H 4.390475 2.659730 1.921705 2.471295 3.065982 35 H 4.899011 2.734614 2.166932 1.093555 2.154079 36 H 8.135192 5.748852 5.874225 4.948588 5.664469 37 H 8.616664 6.555888 6.813290 6.307003 7.041472 38 H 10.085676 8.339368 8.547721 8.270055 8.860918 39 H 8.602084 7.275356 6.927275 7.071230 7.218165 40 H 6.830017 5.135309 4.614986 4.609958 4.793547 41 H 4.012560 3.823438 2.724228 3.859692 3.813851 42 H 5.518551 6.129792 5.434767 6.172929 6.056962 43 H 4.999566 5.073961 4.697915 5.095824 5.346522 44 H 2.720373 1.091223 2.188689 2.811053 4.221635 45 H 3.300086 1.091395 2.176280 2.731594 4.175499 46 H 6.065117 4.220165 2.782569 2.168235 1.092525 47 H 6.833406 4.707176 3.511362 2.170397 1.092926 48 H 5.861809 4.237093 2.827957 2.173620 1.092737 16 17 18 19 20 16 C 0.000000 17 C 2.430755 0.000000 18 C 2.227570 1.371064 0.000000 19 C 7.735316 6.606705 5.695896 0.000000 20 C 3.594680 2.534174 1.468717 4.227264 0.000000 21 C 4.718629 3.026240 2.501073 3.715943 1.402356 22 C 5.974798 4.403337 3.772017 2.451102 2.423302 23 C 6.322851 5.202822 4.267103 1.428800 2.798464 24 C 5.541900 4.941249 3.762359 2.451247 2.423670 25 C 4.158956 3.761395 2.485222 3.716715 1.401711 26 C 3.861183 6.242625 5.749255 10.279061 6.754817 27 C 4.868459 7.231033 6.544619 10.510881 7.359113 28 C 6.122898 8.523786 7.897395 11.845360 8.738859 29 C 6.574208 8.985532 8.545776 12.896307 9.538126 30 C 5.869858 8.216938 7.959192 12.717520 9.087387 31 C 4.528607 6.855579 6.607167 11.477687 7.759542 32 H 6.767029 7.949080 7.055208 8.880136 7.145110 33 H 5.722077 7.624306 7.213134 11.274054 8.073380 34 H 2.424348 4.172190 3.155487 7.091384 3.767331 35 H 2.118895 4.262474 4.330119 9.796044 5.698965 36 H 3.489555 1.080636 2.215192 6.603027 2.939043 37 H 4.824113 2.738851 2.727711 4.581764 2.162502 38 H 6.862107 5.066726 4.646064 2.673823 3.406724 39 H 6.184573 5.880422 4.632041 2.674470 3.407177 40 H 3.781667 4.032338 2.686084 4.591148 2.151830 41 H 4.884896 7.126150 6.264370 9.745575 6.892231 42 H 7.638567 10.052314 9.622367 13.913895 10.608595 43 H 6.515907 8.779419 8.662541 13.612671 9.865405 44 H 3.379505 5.141463 5.002727 9.865925 6.119711 45 H 2.554832 3.927883 3.531647 8.111442 4.471783 46 H 2.764110 4.789166 4.184972 8.574633 5.083408 47 H 2.688295 4.474689 4.393614 9.437749 5.582506 48 H 3.434132 5.700895 5.400460 10.240744 6.524755 21 22 23 24 25 21 C 0.000000 22 C 1.384616 0.000000 23 C 2.410239 1.401984 0.000000 24 C 2.789480 2.427402 1.401007 0.000000 25 C 2.414902 2.789229 2.410113 1.385633 0.000000 26 C 8.027640 9.067623 9.020169 7.911991 6.702527 27 C 8.691390 9.597922 9.350651 8.128707 7.045107 28 C 10.074254 10.980948 10.709363 9.465658 8.406615 29 C 10.836993 11.843219 11.697942 10.509073 9.368843 30 C 10.320639 11.426763 11.444421 10.350360 9.121207 31 C 8.967153 10.097164 10.176277 9.134614 7.873658 32 H 7.924570 8.369267 8.090374 7.321603 6.817990 33 H 9.091477 10.053300 10.107878 9.203679 8.148774 34 H 5.098813 5.992985 5.838207 4.721118 3.527442 35 H 6.798718 8.068096 8.396653 7.541255 6.167008 36 H 2.929895 4.249670 5.271414 5.285264 4.288965 37 H 1.085059 2.132869 3.388612 3.874315 3.403187 38 H 2.146768 1.084622 2.158824 3.409729 3.873823 39 H 3.874225 3.410010 2.158031 1.084753 2.147968 40 H 3.396803 3.873461 3.393725 2.142589 1.084259 41 H 8.242402 9.034386 8.655795 7.381591 6.399136 42 H 11.914359 12.909554 12.735404 11.525975 10.407699 43 H 11.052160 12.210406 12.311060 11.262953 10.001250 44 H 7.084204 8.239893 8.549495 7.773001 6.539003 45 H 5.413239 6.510816 6.805512 6.086079 4.898063 46 H 6.438387 7.426940 7.307781 6.153184 4.922104 47 H 6.777326 7.935315 8.093008 7.131112 5.818335 48 H 7.828661 8.932392 8.933710 7.823038 6.540463 26 27 28 29 30 26 C 0.000000 27 C 1.395079 0.000000 28 C 2.408626 1.386052 0.000000 29 C 2.827378 2.429375 1.385656 0.000000 30 C 2.444341 2.786219 2.381930 1.390832 0.000000 31 C 1.396095 2.380320 2.723194 2.395728 1.384974 32 H 5.621389 5.605717 6.424714 7.188080 7.201110 33 H 3.142885 3.662341 4.070795 4.064080 3.591325 34 H 3.193710 3.609860 4.994421 5.876028 5.632087 35 H 2.762049 4.039864 4.997269 5.054164 4.100958 36 H 7.297461 8.307628 9.595247 10.026654 9.213657 37 H 8.332097 9.137147 10.506961 11.155976 10.515105 38 H 10.046402 10.622365 12.007539 12.840297 12.377640 39 H 8.134182 8.165814 9.448431 10.584337 10.567673 40 H 5.882885 6.108588 7.447611 8.459085 8.303654 41 H 2.146939 1.082833 2.148030 3.404963 3.868966 42 H 3.911318 3.405904 2.148249 1.084134 2.164132 43 H 3.411655 3.870109 3.379787 2.164120 1.084419 44 H 2.741187 3.990398 4.928753 4.985120 4.050493 45 H 3.459960 4.486592 5.711423 6.135198 5.431253 46 H 3.319774 3.649953 4.730745 5.436075 5.219002 47 H 4.004105 4.723546 5.635840 5.956895 5.402404 48 H 2.663063 3.188921 3.924940 4.232372 3.843727 31 32 33 34 35 31 C 0.000000 32 H 6.467249 0.000000 33 H 3.093120 4.161998 0.000000 34 H 4.431581 5.021579 4.965529 0.000000 35 H 2.829493 7.117146 4.766629 3.474953 0.000000 36 H 7.854369 8.756955 8.550855 5.214983 5.206035 37 H 9.138234 8.388477 9.272123 5.628276 6.811398 38 H 11.032013 9.127886 10.895523 7.017284 8.936398 39 H 9.429385 7.367395 9.475698 5.009640 8.079848 40 H 7.115584 6.449796 7.559301 2.741128 5.626560 41 H 3.368911 5.266901 4.224949 3.170958 4.520232 42 H 3.389615 7.968518 4.831207 6.930242 6.061167 43 H 2.135751 7.990622 4.096890 6.553093 4.573234 44 H 2.806143 5.153855 2.679329 3.640657 2.556795 45 H 4.104274 4.598070 3.787629 2.553137 3.022388 46 H 4.244219 7.407024 6.239386 2.644153 3.062171 47 H 4.424326 8.587922 6.820111 3.874196 2.513246 48 H 3.061409 7.874255 5.721599 3.741449 2.475089 36 37 38 39 40 36 H 0.000000 37 H 2.309926 0.000000 38 H 4.709670 2.457070 0.000000 39 H 6.299278 4.959030 4.305299 0.000000 40 H 4.761020 4.299876 4.958067 2.472577 0.000000 41 H 8.203322 8.799137 10.080722 7.316732 5.417243 42 H 11.089502 12.239145 13.911911 11.559754 9.477746 43 H 9.727136 11.163372 13.129963 11.532491 9.225497 44 H 6.034571 7.098634 9.048253 8.286677 6.096660 45 H 4.835312 5.519331 7.330746 6.655943 4.585922 46 H 5.799061 6.871764 8.451463 6.381980 4.044837 47 H 5.363327 6.959663 8.863304 7.552189 5.163646 48 H 6.696260 8.106440 9.921084 8.089949 5.703999 41 42 43 44 45 41 H 0.000000 42 H 4.290421 0.000000 43 H 4.952933 2.522078 0.000000 44 H 4.476477 5.984993 4.528990 0.000000 45 H 4.562548 7.194162 6.082614 1.772499 0.000000 46 H 3.489586 6.391219 6.054269 4.762395 4.404362 47 H 4.892113 6.870966 5.982245 4.904860 4.821988 48 H 3.552905 5.129272 4.540561 4.411962 4.735932 46 47 48 46 H 0.000000 47 H 1.775513 0.000000 48 H 1.775031 1.771174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302294 0.0725109 0.0656425 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0327690080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.003067 -0.000872 0.000921 Rot= 1.000000 0.000018 0.000011 -0.000086 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2855 2396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133060 A.U. after 8 cycles NFock= 8 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 -0.000098494 -0.000056357 -0.000017576 2 9 -0.000000599 -0.000001816 0.000014462 3 9 -0.000001357 -0.000001923 0.000009185 4 8 -0.000069752 -0.000091546 0.000181737 5 7 0.000078425 0.000035664 -0.000014755 6 7 -0.000009964 -0.000076281 0.000062968 7 7 -0.000022278 0.000056863 -0.000061083 8 7 -0.000041429 -0.000068791 -0.000057967 9 7 0.000051798 -0.000004137 0.000038501 10 6 -0.000120152 -0.000047978 -0.000031815 11 6 0.000074006 0.000053780 -0.000011674 12 6 0.000002044 -0.000012238 0.000044797 13 6 0.000034353 -0.000000665 0.000012274 14 6 -0.000107586 0.000035350 0.000019624 15 6 0.000045764 0.000019164 -0.000005708 16 6 0.000193977 0.000065977 0.000005768 17 6 0.000015611 0.000069837 0.000036849 18 6 -0.000026773 -0.000012484 -0.000033384 19 6 -0.000090202 -0.000005871 -0.000070804 20 6 -0.000045263 0.000003906 0.000027419 21 6 -0.000008683 -0.000008111 0.000029370 22 6 -0.000022217 0.000006561 0.000037490 23 6 0.000031471 0.000005638 0.000012481 24 6 0.000028486 -0.000006579 -0.000025160 25 6 0.000072035 -0.000027800 -0.000018515 26 6 -0.000017056 0.000025444 0.000030644 27 6 -0.000008164 0.000011336 -0.000014915 28 6 0.000047500 -0.000018216 -0.000002747 29 6 -0.000060204 0.000016994 0.000017667 30 6 0.000010510 0.000007392 -0.000034129 31 6 0.000050410 -0.000033822 0.000028728 32 1 -0.000011265 -0.000006352 -0.000003348 33 1 0.000000977 0.000001809 0.000012317 34 1 0.000038165 0.000083367 -0.000190223 35 1 -0.000017835 -0.000052144 -0.000007724 36 1 0.000012709 0.000016646 0.000012189 37 1 0.000008430 -0.000007020 0.000001329 38 1 -0.000009237 0.000005182 -0.000002717 39 1 0.000000619 -0.000000526 -0.000008191 40 1 -0.000008777 0.000009772 0.000006142 41 1 0.000008651 -0.000006212 -0.000008483 42 1 0.000004256 0.000001604 -0.000006936 43 1 0.000002124 0.000000036 0.000007429 44 1 0.000009937 -0.000012194 -0.000003837 45 1 -0.000019416 0.000015225 -0.000012831 46 1 -0.000009503 -0.000008136 -0.000002027 47 1 0.000004098 0.000015241 0.000003232 48 1 -0.000000151 0.000004408 -0.000006051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193977 RMS 0.000044760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210617 RMS 0.000026366 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= -5.14D-06 DEPred=-5.25D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 1.7838D-01 6.1359D-02 Trust test= 9.78D-01 RLast= 2.05D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00261 0.00328 0.00366 0.00677 0.00814 Eigenvalues --- 0.00943 0.01157 0.01294 0.01560 0.01608 Eigenvalues --- 0.01801 0.01868 0.02062 0.02070 0.02080 Eigenvalues --- 0.02139 0.02148 0.02162 0.02183 0.02183 Eigenvalues --- 0.02185 0.02206 0.02213 0.02219 0.02235 Eigenvalues --- 0.02238 0.02247 0.02254 0.02264 0.02269 Eigenvalues --- 0.02366 0.02481 0.02495 0.02617 0.02960 Eigenvalues --- 0.03246 0.04492 0.04676 0.05029 0.05423 Eigenvalues --- 0.05572 0.05623 0.05886 0.05967 0.06272 Eigenvalues --- 0.06925 0.08262 0.08577 0.09588 0.12734 Eigenvalues --- 0.15646 0.15765 0.15925 0.15984 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16151 0.17025 0.18315 Eigenvalues --- 0.18888 0.19280 0.21322 0.21866 0.22036 Eigenvalues --- 0.22385 0.22891 0.23191 0.23364 0.23678 Eigenvalues --- 0.23915 0.24285 0.24604 0.24941 0.24980 Eigenvalues --- 0.25006 0.25025 0.25149 0.25791 0.26019 Eigenvalues --- 0.27693 0.27723 0.29236 0.30192 0.30601 Eigenvalues --- 0.30787 0.32569 0.33562 0.34377 0.34457 Eigenvalues --- 0.34524 0.34587 0.34653 0.34793 0.35329 Eigenvalues --- 0.35419 0.35437 0.35453 0.35483 0.35494 Eigenvalues --- 0.35662 0.35822 0.35885 0.35948 0.36152 Eigenvalues --- 0.38876 0.40022 0.40971 0.41732 0.42446 Eigenvalues --- 0.42967 0.43045 0.45509 0.46020 0.46683 Eigenvalues --- 0.46769 0.46890 0.47028 0.47489 0.47747 Eigenvalues --- 0.47851 0.48120 0.49029 0.50938 0.52340 Eigenvalues --- 0.52698 0.54225 0.54613 0.56942 0.59618 Eigenvalues --- 0.63254 0.64329 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.92322418D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28439 -0.04615 -0.06358 0.20768 -0.21374 RFO-DIIS coefs: 0.06307 -0.05573 -0.11893 -0.04523 -0.01178 Iteration 1 RMS(Cart)= 0.00295686 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27768 0.00007 -0.00015 0.00034 0.00019 3.27787 R2 3.23722 0.00001 0.00005 -0.00002 0.00003 3.23725 R3 2.55616 0.00001 0.00016 -0.00007 0.00009 2.55625 R4 2.53798 -0.00001 -0.00018 0.00005 -0.00013 2.53785 R5 2.65048 -0.00002 -0.00020 0.00005 -0.00015 2.65033 R6 1.84738 -0.00021 -0.00011 -0.00036 -0.00047 1.84691 R7 2.54841 -0.00005 0.00000 -0.00017 -0.00017 2.54824 R8 2.54069 0.00005 0.00010 0.00014 0.00024 2.54093 R9 2.73028 -0.00000 -0.00022 0.00018 -0.00004 2.73024 R10 2.49605 -0.00003 0.00005 -0.00008 -0.00003 2.49602 R11 2.56461 0.00005 -0.00010 0.00019 0.00009 2.56470 R12 2.49736 -0.00008 -0.00006 -0.00017 -0.00024 2.49713 R13 2.46504 -0.00003 0.00001 -0.00001 -0.00000 2.46504 R14 2.60309 0.00002 -0.00011 0.00011 -0.00000 2.60309 R15 2.19670 0.00006 -0.00007 0.00012 0.00005 2.19675 R16 2.04451 -0.00001 0.00002 -0.00006 -0.00005 2.04447 R17 2.04311 -0.00001 0.00004 -0.00008 -0.00004 2.04307 R18 2.93359 -0.00001 -0.00004 0.00015 0.00011 2.93370 R19 2.06211 -0.00001 0.00007 -0.00014 -0.00007 2.06204 R20 2.06244 -0.00001 0.00011 -0.00016 -0.00005 2.06239 R21 2.95500 0.00001 -0.00008 0.00023 0.00015 2.95515 R22 2.87929 -0.00004 0.00025 -0.00015 0.00010 2.87939 R23 2.89693 -0.00002 0.00004 -0.00008 -0.00004 2.89688 R24 2.84091 -0.00002 -0.00010 0.00003 -0.00007 2.84084 R25 2.06652 -0.00002 0.00008 -0.00016 -0.00008 2.06644 R26 2.06457 -0.00000 0.00001 0.00000 0.00001 2.06458 R27 2.06533 -0.00001 0.00002 -0.00010 -0.00009 2.06524 R28 2.06497 0.00001 -0.00001 0.00006 0.00005 2.06502 R29 2.59094 0.00000 0.00005 -0.00001 0.00004 2.59098 R30 2.04211 0.00000 -0.00000 0.00002 0.00002 2.04212 R31 2.77547 0.00004 -0.00004 0.00014 0.00010 2.77557 R32 2.70004 -0.00004 0.00011 -0.00027 -0.00016 2.69988 R33 2.65007 0.00003 -0.00007 0.00022 0.00015 2.65022 R34 2.64885 0.00007 -0.00011 0.00036 0.00025 2.64910 R35 2.61654 -0.00001 -0.00003 -0.00006 -0.00009 2.61645 R36 2.05047 -0.00001 0.00003 -0.00006 -0.00003 2.05043 R37 2.64937 0.00004 -0.00004 0.00026 0.00022 2.64958 R38 2.04964 -0.00000 0.00002 -0.00000 0.00002 2.04966 R39 2.64752 0.00003 -0.00006 0.00017 0.00011 2.64762 R40 2.61847 -0.00001 -0.00001 -0.00008 -0.00009 2.61838 R41 2.04989 0.00000 0.00002 0.00003 0.00005 2.04994 R42 2.04895 -0.00001 0.00001 -0.00003 -0.00002 2.04893 R43 2.63632 0.00002 -0.00004 0.00009 0.00005 2.63636 R44 2.63824 -0.00006 0.00005 -0.00017 -0.00012 2.63811 R45 2.61926 -0.00000 0.00006 0.00001 0.00007 2.61933 R46 2.04626 0.00001 -0.00003 0.00005 0.00002 2.04628 R47 2.61851 0.00004 -0.00004 0.00016 0.00012 2.61863 R48 2.62829 -0.00002 0.00003 -0.00010 -0.00007 2.62823 R49 2.04872 0.00001 -0.00002 0.00005 0.00003 2.04875 R50 2.61722 0.00001 -0.00007 0.00006 -0.00002 2.61721 R51 2.04925 -0.00000 0.00002 -0.00003 -0.00001 2.04924 A1 1.56500 -0.00002 0.00001 -0.00003 -0.00002 1.56499 A2 1.85543 0.00001 0.00062 -0.00032 0.00030 1.85573 A3 1.91381 0.00006 -0.00021 0.00046 0.00025 1.91406 A4 2.11192 -0.00008 0.00048 -0.00070 -0.00023 2.11170 A5 2.25688 0.00002 -0.00022 0.00023 0.00001 2.25688 A6 1.78816 -0.00009 0.00033 -0.00075 -0.00042 1.78774 A7 1.78484 -0.00006 0.00029 -0.00054 -0.00025 1.78459 A8 1.95980 -0.00001 -0.00005 -0.00010 -0.00015 1.95965 A9 2.00978 0.00010 -0.00036 0.00080 0.00044 2.01022 A10 2.12171 -0.00005 0.00018 -0.00048 -0.00030 2.12141 A11 2.15167 -0.00004 0.00019 -0.00033 -0.00014 2.15153 A12 1.92819 -0.00000 -0.00004 0.00002 -0.00002 1.92817 A13 2.14590 -0.00000 0.00005 -0.00007 -0.00002 2.14588 A14 2.20904 0.00000 -0.00000 0.00005 0.00004 2.20908 A15 1.96609 -0.00003 0.00012 -0.00019 -0.00007 1.96603 A16 1.89898 0.00001 -0.00022 0.00027 0.00005 1.89904 A17 1.85886 0.00002 0.00026 0.00012 0.00038 1.85924 A18 1.92959 0.00001 -0.00026 0.00017 -0.00010 1.92949 A19 1.91239 0.00001 0.00004 -0.00010 -0.00006 1.91234 A20 1.89548 -0.00001 0.00008 -0.00028 -0.00020 1.89527 A21 1.91688 0.00002 0.00004 0.00022 0.00026 1.91715 A22 1.92695 -0.00002 0.00012 -0.00028 -0.00016 1.92679 A23 1.87224 0.00000 0.00012 -0.00005 0.00007 1.87232 A24 1.90750 0.00001 -0.00011 0.00016 0.00005 1.90755 A25 1.91399 -0.00003 0.00001 -0.00017 -0.00015 1.91384 A26 1.92606 0.00002 -0.00018 0.00011 -0.00007 1.92599 A27 1.94643 -0.00002 0.00014 -0.00050 -0.00037 1.94607 A28 1.92785 -0.00005 0.00020 -0.00070 -0.00049 1.92736 A29 1.88424 0.00004 -0.00032 0.00087 0.00056 1.88480 A30 1.91031 0.00005 -0.00032 0.00055 0.00023 1.91054 A31 1.90322 -0.00002 0.00014 -0.00021 -0.00007 1.90315 A32 1.89064 0.00000 0.00016 0.00000 0.00016 1.89080 A33 1.92366 0.00002 -0.00017 0.00022 0.00005 1.92370 A34 1.92623 -0.00002 0.00009 -0.00025 -0.00015 1.92608 A35 1.93088 -0.00000 0.00012 -0.00005 0.00007 1.93096 A36 1.89659 -0.00000 -0.00003 0.00002 -0.00001 1.89659 A37 1.89608 -0.00000 -0.00011 0.00012 0.00001 1.89609 A38 1.88953 0.00001 0.00010 -0.00007 0.00003 1.88957 A39 1.98247 0.00001 0.00006 0.00001 0.00007 1.98254 A40 2.14390 -0.00005 0.00039 -0.00030 0.00010 2.14400 A41 2.15651 0.00004 -0.00045 0.00028 -0.00016 2.15634 A42 1.92743 0.00000 -0.00009 0.00001 -0.00008 1.92735 A43 2.10635 0.00001 -0.00001 0.00005 0.00004 2.10639 A44 2.24916 -0.00001 0.00010 -0.00009 0.00001 2.24917 A45 1.98997 0.00001 0.00007 0.00012 0.00019 1.99016 A46 2.08851 0.00000 -0.00012 0.00001 -0.00010 2.08841 A47 2.20460 -0.00001 0.00004 -0.00013 -0.00008 2.20452 A48 2.11469 0.00002 0.00006 -0.00001 0.00005 2.11474 A49 2.09319 -0.00002 -0.00004 -0.00010 -0.00014 2.09305 A50 2.07531 0.00000 -0.00003 0.00011 0.00008 2.07539 A51 2.10840 -0.00000 0.00002 -0.00007 -0.00005 2.10835 A52 2.09851 0.00001 -0.00005 0.00016 0.00010 2.09861 A53 2.07613 -0.00000 0.00003 -0.00008 -0.00005 2.07608 A54 2.09004 -0.00001 0.00008 -0.00016 -0.00009 2.08995 A55 2.09950 -0.00001 0.00009 -0.00016 -0.00007 2.09943 A56 2.09361 0.00002 -0.00016 0.00032 0.00016 2.09377 A57 2.09374 -0.00001 0.00006 -0.00014 -0.00009 2.09365 A58 2.09513 -0.00002 0.00012 -0.00022 -0.00010 2.09503 A59 2.09431 0.00003 -0.00017 0.00036 0.00019 2.09450 A60 2.08981 -0.00002 0.00014 -0.00027 -0.00013 2.08968 A61 2.09358 0.00002 -0.00016 0.00031 0.00014 2.09372 A62 2.09979 0.00000 0.00002 -0.00003 -0.00002 2.09978 A63 2.10847 0.00000 -0.00004 0.00003 -0.00001 2.10846 A64 2.08309 -0.00001 -0.00005 0.00002 -0.00003 2.08306 A65 2.09159 0.00001 0.00009 -0.00005 0.00004 2.09163 A66 2.09996 0.00005 -0.00004 0.00025 0.00021 2.10018 A67 2.14047 -0.00005 0.00004 -0.00019 -0.00015 2.14032 A68 2.04266 -0.00000 -0.00000 -0.00005 -0.00006 2.04260 A69 2.09453 0.00000 0.00002 0.00003 0.00005 2.09458 A70 2.08674 0.00001 -0.00014 0.00010 -0.00004 2.08671 A71 2.10191 -0.00001 0.00012 -0.00013 -0.00002 2.10190 A72 2.06982 -0.00000 0.00008 -0.00004 0.00004 2.06986 A73 2.07632 0.00002 -0.00004 0.00013 0.00009 2.07641 A74 2.13704 -0.00002 -0.00004 -0.00009 -0.00013 2.13692 A75 2.06231 0.00000 0.00001 0.00007 0.00008 2.06239 A76 2.10108 -0.00001 -0.00008 -0.00004 -0.00011 2.10096 A77 2.11980 0.00000 0.00007 -0.00003 0.00003 2.11984 A78 2.08265 -0.00001 0.00002 -0.00009 -0.00007 2.08258 A79 2.11938 0.00001 0.00005 0.00003 0.00008 2.11946 A80 2.08115 -0.00000 -0.00007 0.00006 -0.00001 2.08115 A81 2.08279 -0.00002 0.00008 -0.00018 -0.00010 2.08269 A82 2.05321 0.00001 -0.00006 0.00005 -0.00002 2.05319 A83 2.14718 0.00002 -0.00001 0.00013 0.00012 2.14731 A84 3.14138 0.00000 0.00071 -0.00051 0.00020 3.14158 A85 3.14264 -0.00004 -0.00002 -0.00140 -0.00142 3.14122 D1 -0.00013 0.00006 -0.00041 0.00264 0.00223 0.00210 D2 3.11556 0.00005 -0.00011 0.00238 0.00227 3.11783 D3 0.00778 -0.00005 0.00021 -0.00243 -0.00221 0.00557 D4 -3.11192 -0.00003 0.00035 -0.00134 -0.00100 -3.11292 D5 1.27645 0.00002 0.00045 0.00043 0.00088 1.27733 D6 -0.82822 0.00001 0.00049 0.00026 0.00075 -0.82747 D7 -2.92761 -0.00000 0.00056 0.00032 0.00088 -2.92673 D8 0.00259 -0.00000 -0.00018 0.00002 -0.00016 0.00243 D9 3.11086 -0.00000 0.00100 -0.00027 0.00073 3.11159 D10 -0.00345 -0.00000 0.00036 0.00001 0.00037 -0.00307 D11 -3.13442 0.00000 -0.00052 0.00054 0.00002 -3.13440 D12 -3.10812 0.00000 -0.00097 0.00036 -0.00062 -3.10874 D13 0.04409 0.00001 -0.00185 0.00088 -0.00097 0.04312 D14 -1.56455 0.00001 0.00132 0.00080 0.00211 -1.56244 D15 2.57262 0.00002 0.00173 0.00052 0.00225 2.57487 D16 0.53241 0.00001 0.00161 0.00064 0.00225 0.53467 D17 1.53648 0.00001 0.00277 0.00044 0.00321 1.53969 D18 -0.60954 0.00002 0.00318 0.00016 0.00334 -0.60620 D19 -2.64975 0.00001 0.00306 0.00029 0.00335 -2.64640 D20 -0.00099 0.00000 -0.00005 -0.00005 -0.00010 -0.00109 D21 3.13308 0.00000 0.00010 0.00011 0.00021 3.13329 D22 -0.00098 -0.00000 0.00025 0.00006 0.00031 -0.00067 D23 -3.13491 -0.00000 0.00010 -0.00010 0.00000 -3.13491 D24 0.00261 0.00000 -0.00036 -0.00004 -0.00040 0.00221 D25 3.13311 -0.00000 0.00056 -0.00059 -0.00003 3.13308 D26 -0.00762 -0.00004 0.00048 -0.00208 -0.00159 -0.00922 D27 -3.12309 -0.00003 0.00017 -0.00181 -0.00164 -3.12473 D28 0.01397 0.00000 -0.00032 0.00015 -0.00017 0.01380 D29 3.14158 0.00001 -0.00052 0.00082 0.00030 -3.14130 D30 0.92517 0.00001 0.00104 -0.00036 0.00068 0.92585 D31 3.04156 0.00000 0.00114 -0.00046 0.00068 3.04224 D32 -1.12815 0.00001 0.00086 -0.00033 0.00053 -1.12762 D33 3.05398 0.00000 0.00065 -0.00002 0.00063 3.05461 D34 -1.11282 -0.00001 0.00075 -0.00012 0.00063 -1.11219 D35 1.00066 0.00000 0.00047 0.00000 0.00047 1.00113 D36 -1.14066 0.00000 0.00061 -0.00033 0.00028 -1.14038 D37 0.97573 -0.00001 0.00071 -0.00043 0.00028 0.97601 D38 3.08921 0.00000 0.00043 -0.00030 0.00013 3.08934 D39 -1.05546 -0.00000 0.00040 0.00047 0.00087 -1.05459 D40 1.07300 0.00001 0.00022 0.00035 0.00057 1.07357 D41 3.13727 0.00001 0.00034 0.00048 0.00082 3.13809 D42 3.11745 -0.00002 0.00034 0.00027 0.00061 3.11807 D43 -1.03727 -0.00001 0.00017 0.00014 0.00031 -1.03696 D44 1.02699 -0.00001 0.00029 0.00027 0.00056 1.02756 D45 1.01132 -0.00001 0.00051 0.00031 0.00082 1.01214 D46 3.13978 0.00001 0.00034 0.00018 0.00052 3.14030 D47 -1.07913 0.00001 0.00046 0.00031 0.00076 -1.07837 D48 -0.01206 -0.00001 -0.00079 0.00051 -0.00028 -0.01234 D49 -3.13795 -0.00001 -0.00092 -0.00001 -0.00094 -3.13888 D50 2.06893 0.00001 -0.00066 0.00065 -0.00001 2.06892 D51 -1.05696 0.00001 -0.00079 0.00013 -0.00066 -1.05763 D52 -2.11202 0.00001 -0.00090 0.00081 -0.00009 -2.11211 D53 1.04528 0.00001 -0.00104 0.00029 -0.00075 1.04453 D54 1.00625 -0.00001 -0.00046 0.00074 0.00028 1.00653 D55 3.10125 -0.00002 -0.00055 0.00075 0.00020 3.10145 D56 -1.09109 -0.00002 -0.00029 0.00047 0.00019 -1.09090 D57 -1.13230 0.00002 -0.00059 0.00158 0.00099 -1.13131 D58 0.96269 0.00002 -0.00068 0.00159 0.00091 0.96361 D59 3.05354 0.00002 -0.00041 0.00131 0.00090 3.05444 D60 3.08546 0.00001 -0.00068 0.00137 0.00070 3.08616 D61 -1.10273 0.00001 -0.00077 0.00139 0.00062 -1.10211 D62 0.98812 -0.00000 -0.00050 0.00111 0.00061 0.98872 D63 2.37245 0.00001 -0.00309 -0.00025 -0.00334 2.36911 D64 -0.79764 -0.00001 -0.00276 -0.00054 -0.00330 -0.80093 D65 -1.76113 -0.00002 -0.00300 -0.00098 -0.00398 -1.76512 D66 1.35196 -0.00003 -0.00267 -0.00126 -0.00393 1.34803 D67 0.31210 -0.00002 -0.00292 -0.00091 -0.00384 0.30827 D68 -2.85798 -0.00003 -0.00259 -0.00120 -0.00379 -2.86177 D69 -0.01379 0.00004 0.00001 0.00183 0.00183 -0.01196 D70 -3.14031 0.00003 0.00023 0.00110 0.00133 -3.13898 D71 3.10363 0.00001 -0.00014 0.00064 0.00049 3.10412 D72 -0.02289 0.00000 0.00008 -0.00009 -0.00002 -0.02290 D73 2.86726 0.00001 0.00063 0.00078 0.00141 2.86867 D74 -0.27533 0.00001 0.00047 0.00098 0.00145 -0.27388 D75 -0.29018 0.00002 0.00040 0.00155 0.00195 -0.28824 D76 2.85041 0.00002 0.00024 0.00175 0.00199 2.85240 D77 3.13063 -0.00000 -0.00019 0.00006 -0.00013 3.13050 D78 -0.02964 0.00000 -0.00021 0.00026 0.00004 -0.02959 D79 -0.00998 -0.00000 -0.00003 -0.00014 -0.00017 -0.01015 D80 3.11294 -0.00000 -0.00005 0.00006 0.00000 3.11295 D81 -3.13380 0.00000 0.00018 -0.00009 0.00009 -3.13371 D82 -0.00097 0.00000 0.00023 -0.00003 0.00020 -0.00078 D83 0.00682 0.00000 0.00002 0.00011 0.00013 0.00695 D84 3.13965 0.00000 0.00007 0.00016 0.00023 3.13988 D85 0.00635 -0.00000 -0.00001 0.00006 0.00005 0.00641 D86 3.13847 0.00000 0.00003 0.00011 0.00014 3.13861 D87 -3.11681 -0.00000 0.00002 -0.00014 -0.00012 -3.11692 D88 0.01531 -0.00000 0.00005 -0.00008 -0.00003 0.01528 D89 3.13855 0.00000 0.00011 0.00007 0.00018 3.13873 D90 0.00054 0.00000 0.00005 0.00005 0.00010 0.00063 D91 0.00640 0.00000 0.00007 0.00002 0.00010 0.00650 D92 -3.13162 0.00000 0.00001 -0.00000 0.00001 -3.13160 D93 3.14152 -0.00000 -0.00012 -0.00010 -0.00022 3.14131 D94 0.00368 -0.00000 -0.00013 -0.00002 -0.00015 0.00352 D95 -0.00365 -0.00000 -0.00006 -0.00008 -0.00013 -0.00378 D96 -3.14149 -0.00000 -0.00007 0.00000 -0.00007 -3.14156 D97 -0.00009 0.00000 0.00002 -0.00000 0.00002 -0.00007 D98 -3.13288 -0.00000 -0.00003 -0.00006 -0.00008 -3.13296 D99 3.13774 -0.00000 0.00004 -0.00008 -0.00004 3.13770 D100 0.00496 -0.00000 -0.00001 -0.00013 -0.00015 0.00481 D101 -3.12636 -0.00000 -0.00015 -0.00025 -0.00040 -3.12676 D102 0.01520 -0.00000 -0.00039 0.00004 -0.00034 0.01486 D103 0.00038 -0.00000 -0.00003 0.00024 0.00022 0.00060 D104 -3.14124 0.00000 -0.00026 0.00054 0.00028 -3.14096 D105 -0.01220 0.00000 0.00001 0.00048 0.00049 -0.01172 D106 3.12643 0.00000 0.00016 0.00021 0.00037 3.12680 D107 -3.13858 0.00000 -0.00012 -0.00003 -0.00015 -3.13873 D108 0.00006 0.00000 0.00003 -0.00030 -0.00027 -0.00021 D109 3.14074 0.00000 0.00002 -0.00003 -0.00001 3.14073 D110 -0.00052 -0.00000 0.00005 -0.00012 -0.00007 -0.00059 D111 -0.00082 -0.00000 0.00025 -0.00033 -0.00007 -0.00089 D112 3.14110 -0.00000 0.00028 -0.00042 -0.00013 3.14097 D113 -3.14107 0.00000 -0.00004 -0.00006 -0.00009 -3.14117 D114 0.00060 -0.00000 0.00001 -0.00006 -0.00004 0.00055 D115 0.00019 0.00000 -0.00007 0.00004 -0.00003 0.00016 D116 -3.14132 0.00000 -0.00002 0.00004 0.00002 -3.14131 D117 0.00025 -0.00000 0.00007 -0.00008 -0.00001 0.00024 D118 -3.14068 -0.00000 0.00011 -0.00007 0.00004 -3.14064 D119 -3.14142 -0.00000 0.00002 -0.00008 -0.00006 -3.14148 D120 0.00084 -0.00000 0.00006 -0.00007 -0.00001 0.00083 D121 3.13830 0.00000 0.00010 -0.00005 0.00005 3.13835 D122 -0.00038 -0.00000 -0.00005 0.00022 0.00017 -0.00021 D123 -0.00394 0.00000 0.00006 -0.00006 0.00000 -0.00394 D124 3.14056 -0.00000 -0.00009 0.00021 0.00012 3.14068 Item Value Threshold Converged? Maximum Force 0.000211 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.019092 0.000006 NO RMS Displacement 0.002957 0.000004 NO Predicted change in Energy=-9.447592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967676 7.966580 6.691369 2 9 0 -1.995492 10.815615 2.801332 3 9 0 2.385660 9.362620 -0.036917 4 8 0 1.079823 8.424301 4.478056 5 7 0 1.113605 11.200146 5.093056 6 7 0 2.122048 10.926145 5.945312 7 7 0 2.696278 12.616481 4.557941 8 7 0 -0.490166 7.381368 6.489290 9 7 0 3.768884 4.223456 11.972218 10 6 0 3.044237 11.800433 5.585040 11 6 0 1.472848 12.204987 4.275011 12 6 0 -0.109952 10.432206 5.116879 13 6 0 -0.055952 9.192671 4.183747 14 6 0 -1.354222 8.342801 4.377881 15 6 0 -1.368841 7.120086 3.453359 16 6 0 -1.477529 7.892006 5.806697 17 6 0 -2.186031 7.269850 8.047188 18 6 0 -0.865548 7.029538 7.767102 19 6 0 2.982785 4.700899 11.261278 20 6 0 0.123058 6.437863 8.678070 21 6 0 -0.113575 6.366226 10.058541 22 6 0 0.817996 5.795054 10.908814 23 6 0 2.016814 5.288073 10.387579 24 6 0 2.268806 5.361186 9.011305 25 6 0 1.327423 5.931634 8.169736 26 6 0 0.068187 9.647064 2.734678 27 6 0 1.184363 9.290270 1.977604 28 6 0 1.298867 9.721982 0.665445 29 6 0 0.335172 10.508711 0.055063 30 6 0 -0.783202 10.871502 0.797988 31 6 0 -0.895813 10.439678 2.109085 32 1 0 4.000748 11.853832 6.087742 33 1 0 0.820424 12.602207 3.509871 34 1 0 0.897311 7.978866 5.328629 35 1 0 -2.212329 8.978400 4.142433 36 1 0 -2.736405 7.058972 8.952954 37 1 0 -1.026608 6.775345 10.478434 38 1 0 0.627662 5.746491 11.975513 39 1 0 3.196542 4.968693 8.608808 40 1 0 1.517056 5.981898 7.103384 41 1 0 1.957153 8.675706 2.422188 42 1 0 0.458711 10.827440 -0.973789 43 1 0 -1.569932 11.484937 0.372896 44 1 0 -0.939950 11.084235 4.840021 45 1 0 -0.252282 10.106931 6.148879 46 1 0 -0.487921 6.499602 3.633922 47 1 0 -2.263296 6.518356 3.632963 48 1 0 -1.369099 7.429666 2.405367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918794 0.000000 3 F 8.710739 5.418611 0.000000 4 O 4.635786 4.241150 4.792769 0.000000 5 N 5.446780 3.881539 5.595645 2.843357 0.000000 6 N 5.934721 5.181791 6.188793 3.081930 1.348471 7 N 7.632397 5.323674 5.638866 4.493739 2.190253 8 N 2.553696 5.259382 7.401832 2.756381 4.370883 9 N 9.342354 12.680290 13.135586 9.002256 10.151235 10 C 7.215642 5.841042 6.163039 4.059877 2.080801 11 C 6.597055 4.016400 5.244521 3.806480 1.344603 12 C 4.089611 3.010652 5.825264 2.419781 1.444780 13 C 4.033560 2.882158 4.878970 1.402496 2.494927 14 C 2.845524 3.001924 5.875132 2.437468 3.842664 15 C 3.709115 3.804572 5.595290 2.957522 5.049557 16 C 1.734574 4.224689 7.157845 2.930643 4.262282 17 C 1.713080 6.334648 9.520126 4.973657 5.921294 18 C 2.540510 6.345867 8.770195 4.067880 5.334936 19 C 8.182709 11.564761 12.236724 7.968506 9.153197 20 C 3.979522 7.628173 9.467025 4.743569 6.042586 21 C 4.695196 8.718128 10.823254 6.066439 7.037670 22 C 6.069076 9.942486 11.618697 6.952420 7.945153 23 C 6.758809 10.208010 11.198575 6.755467 7.987513 24 C 6.292132 9.300473 9.894212 5.598812 7.126052 25 C 4.977393 7.982155 8.957716 4.461299 6.104826 26 C 5.262689 2.372493 3.623993 2.357526 3.011131 27 C 6.419593 3.621697 2.346623 2.648225 3.654952 28 C 7.589242 4.075641 1.342971 4.033356 4.671512 29 C 7.836568 3.614994 2.350848 4.945922 5.144454 30 C 6.924048 2.342255 3.607697 4.796098 4.706749 31 C 5.604120 1.352712 4.066134 3.684685 3.676976 32 H 8.002127 6.916161 6.806327 4.783783 3.122868 33 H 6.779430 3.409299 5.052187 4.296461 2.134995 34 H 4.098211 4.775216 5.737511 0.977341 3.237117 35 H 2.844539 2.284936 6.225439 3.355284 4.111165 36 H 2.447857 7.245950 10.600006 6.037585 6.846220 37 H 4.419122 8.729285 11.353861 6.569676 7.291205 38 H 6.765901 10.804747 12.667494 7.974144 8.794698 39 H 7.117687 9.740149 9.732044 5.786608 7.451855 40 H 4.921538 7.362776 7.947808 3.612319 5.606630 41 H 6.556120 4.510694 2.588950 2.249335 3.770663 42 H 8.870135 4.502753 2.595488 5.990281 6.113460 43 H 7.365842 2.554680 4.507648 5.765504 5.437130 44 H 4.154388 2.311402 6.148834 3.359427 2.072330 45 H 3.499823 3.840193 6.765856 2.719816 2.043411 46 H 4.201094 4.646929 5.470777 2.621993 5.175816 47 H 3.456494 4.385176 6.570437 3.939956 5.954367 48 H 4.605816 3.466094 4.878450 3.358951 5.253951 6 7 8 9 10 6 N 0.000000 7 N 2.260924 0.000000 8 N 4.436780 6.425726 0.000000 9 N 9.163062 11.250105 7.627215 0.000000 10 C 1.320836 1.357182 5.730428 9.936384 0.000000 11 C 2.201546 1.321423 5.658954 11.323587 2.085451 12 C 2.431480 3.599777 3.366852 10.029437 3.469888 13 C 3.294196 4.408772 2.963932 9.999137 4.286632 14 C 4.605970 5.890952 2.475681 10.044360 5.723538 15 C 5.734302 6.925002 3.171311 10.361353 6.776796 16 C 4.709794 6.426564 1.304443 8.888012 5.980911 17 C 6.028758 8.037304 2.305524 7.755475 7.344662 18 C 5.237193 7.362014 1.377497 6.858211 6.542878 19 C 8.231285 10.376573 6.482142 1.162471 9.089931 20 C 5.622153 7.859533 2.461097 5.389532 6.845237 21 C 6.535252 8.787353 3.729864 4.829815 7.714570 22 C 7.257066 9.507545 4.874410 3.508345 8.328463 23 C 7.178626 9.388926 5.085616 2.591185 8.156642 24 C 6.355361 8.523760 4.248955 3.508799 7.335153 25 C 5.524910 7.720493 2.868667 4.830888 6.638592 26 C 4.020269 4.364469 4.420662 11.333262 4.649563 27 C 4.392954 4.472998 5.177188 11.499768 4.772174 28 C 5.477648 5.048010 6.526583 12.813192 5.618602 29 C 6.169457 5.503946 7.201440 13.903718 6.291917 30 C 5.910871 5.411929 6.682651 13.776118 6.199037 31 C 4.905177 4.861942 5.357612 12.557157 5.427514 32 H 2.100097 2.150248 6.350786 9.638644 1.081885 33 H 3.230291 2.148833 6.152378 12.268179 3.145555 34 H 3.250651 5.033659 1.905054 8.153914 4.390833 35 H 5.082411 6.123945 3.320255 10.940289 6.138116 36 H 6.899675 8.928388 3.349503 7.711997 8.200008 37 H 6.905966 9.112135 4.070418 5.633851 8.109784 38 H 8.088592 10.319705 5.832752 3.490977 9.128427 39 H 6.613621 8.668821 4.889291 3.492203 7.472552 40 H 5.113973 7.203301 2.522809 5.645209 6.204272 41 H 4.183786 4.542846 4.919960 10.691491 4.577040 42 H 7.116908 6.229559 8.274861 14.905332 7.116874 43 H 6.707815 6.082396 7.444156 14.689327 6.968252 44 H 3.259216 3.955945 4.078433 10.959545 4.116034 45 H 2.519919 4.186040 2.757021 9.203061 3.748720 46 H 5.634602 6.957668 2.988418 9.634750 6.661967 47 H 6.633762 7.914549 3.470934 10.544996 7.738271 48 H 6.078213 6.932814 4.177713 11.322689 6.977926 11 12 13 14 15 11 C 0.000000 12 C 2.521259 0.000000 13 C 3.379291 1.552450 0.000000 14 C 4.787420 2.541642 1.563801 0.000000 15 C 5.882731 3.914363 2.559834 1.532966 0.000000 16 C 5.445419 2.966266 2.519242 1.503309 2.479087 17 C 7.209181 4.785114 4.812552 3.912410 4.668350 18 C 6.666938 4.378671 4.263218 3.667463 4.343947 19 C 10.363358 8.953577 8.916355 8.913711 9.260276 20 C 7.380283 5.356412 5.274462 4.929784 5.476202 21 C 8.370011 6.399393 6.519610 6.141332 6.765532 22 C 9.247887 7.477351 7.585125 7.339117 7.881737 23 C 9.246788 7.665867 7.617728 7.537355 7.931099 24 C 8.360840 6.822044 6.587115 6.594314 6.871460 25 C 7.385458 5.625045 5.332560 5.232887 5.561157 26 C 3.299798 2.514570 1.523707 2.534653 2.994523 27 C 3.722483 3.582502 2.532780 3.619867 3.661476 28 C 4.384581 4.722759 3.807118 4.766886 4.653923 29 C 4.688243 5.081926 4.350973 5.121716 5.092628 30 C 4.354036 4.393070 3.848471 4.419958 4.633259 31 C 3.663073 3.108771 2.562150 3.123214 3.612550 32 H 3.130429 4.456618 5.211889 6.627720 7.627635 33 H 1.081147 2.856043 3.584283 4.860563 5.903366 34 H 4.393342 2.660507 1.921663 2.470986 3.064243 35 H 4.899895 2.735523 2.167390 1.093513 2.153979 36 H 8.129111 5.743905 5.872210 4.948732 5.667408 37 H 8.614566 6.554324 6.812395 6.307218 7.041850 38 H 10.085843 8.339116 8.547228 8.269988 8.860016 39 H 8.609116 7.278492 6.928338 7.070700 7.214560 40 H 6.835824 5.137957 4.616026 4.609389 4.790257 41 H 4.015387 3.823555 2.724505 3.860150 3.813857 42 H 5.520508 6.129912 5.434843 6.172562 6.056736 43 H 5.000348 5.073969 4.697787 5.095042 5.346178 44 H 2.719727 1.091187 2.188644 2.810811 4.221523 45 H 3.299893 1.091368 2.176273 2.731824 4.175377 46 H 6.066880 4.219881 2.782359 2.168255 1.092531 47 H 6.834381 4.707135 3.511081 2.170234 1.092880 48 H 5.863098 4.237097 2.827574 2.173671 1.092761 16 17 18 19 20 16 C 0.000000 17 C 2.430814 0.000000 18 C 2.227456 1.371085 0.000000 19 C 7.734987 6.606553 5.695743 0.000000 20 C 3.594606 2.534188 1.468769 4.227061 0.000000 21 C 4.718745 3.026079 2.501227 3.715823 1.402437 22 C 5.974801 4.403193 3.772085 2.451065 2.423296 23 C 6.322609 5.202766 4.267038 1.428714 2.798348 24 C 5.541623 4.941467 3.762394 2.451148 2.423739 25 C 4.158697 3.761675 2.485282 3.716526 1.401843 26 C 3.860928 6.241427 5.748791 10.279219 6.754694 27 C 4.868549 7.230595 6.544565 10.511102 7.359269 28 C 6.122880 8.523356 7.897308 11.845612 8.739000 29 C 6.573760 8.984473 8.545286 12.896503 9.537979 30 C 5.869127 8.215274 7.958393 12.717682 9.087032 31 C 4.527842 6.853724 6.606294 11.477793 7.759135 32 H 6.766577 7.945348 7.055133 8.886291 7.146957 33 H 5.722062 7.619715 7.212570 11.277890 8.074388 34 H 2.424037 4.171363 3.155162 7.091586 3.767348 35 H 2.118952 4.262270 4.330139 9.796131 5.699154 36 H 3.489649 1.080645 2.215225 6.602879 2.939026 37 H 4.824457 2.738568 2.727980 4.581638 2.162624 38 H 6.862168 5.066481 4.646139 2.673949 3.406722 39 H 6.184215 5.880717 4.632075 2.674510 3.407280 40 H 3.781197 4.032672 2.686051 4.591013 2.151922 41 H 4.885297 7.126221 6.264632 9.745795 6.892598 42 H 7.638114 10.051325 9.621896 13.914105 10.608460 43 H 6.514897 8.777317 8.661467 13.612761 9.864841 44 H 3.378428 5.136941 5.001390 9.867490 6.119589 45 H 2.554254 3.923263 3.530594 8.113413 4.472108 46 H 2.763885 4.791010 4.184090 8.570746 5.081391 47 H 2.688766 4.478403 4.393872 9.434813 5.581600 48 H 3.434321 5.702900 5.400173 10.237784 6.523573 21 22 23 24 25 21 C 0.000000 22 C 1.384568 0.000000 23 C 2.410236 1.402099 0.000000 24 C 2.789722 2.427681 1.401063 0.000000 25 C 2.415146 2.789395 2.410033 1.385587 0.000000 26 C 8.027198 9.067343 9.020247 7.912492 6.702981 27 C 8.691158 9.597775 9.350842 8.129371 7.045807 28 C 10.074043 10.980829 10.709570 9.466292 8.407255 29 C 10.836564 11.842956 11.698028 10.509530 9.369211 30 C 10.320065 11.426415 11.444432 10.350696 9.121387 31 C 8.966535 10.096777 10.176241 9.134907 7.873800 32 H 7.925195 8.371466 8.095294 7.328116 6.823035 33 H 9.090924 10.053940 10.110924 9.208473 8.152787 34 H 5.098487 5.992812 5.838376 4.721795 3.528178 35 H 6.799158 8.068486 8.396785 7.541267 6.166992 36 H 2.929412 4.249311 5.271368 5.285643 4.289408 37 H 1.085043 2.132783 3.388606 3.874542 3.403439 38 H 2.146692 1.084634 2.159033 3.410036 3.874001 39 H 3.874493 3.410334 2.158191 1.084780 2.147940 40 H 3.397001 3.873615 3.393683 2.142562 1.084247 41 H 8.242299 9.034305 8.656043 7.382386 6.400062 42 H 11.913951 12.909308 12.735499 11.526424 10.408055 43 H 11.051420 12.209936 12.310960 11.263141 10.001227 44 H 7.083463 8.239906 8.550634 7.774896 6.540434 45 H 5.412723 6.511127 6.807112 6.088634 4.900249 46 H 6.436898 7.424679 7.304340 6.149128 4.918502 47 H 6.777351 7.934452 8.090598 7.127801 5.815480 48 H 7.828047 8.931067 8.931211 7.819934 6.537834 26 27 28 29 30 26 C 0.000000 27 C 1.395103 0.000000 28 C 2.408716 1.386090 0.000000 29 C 2.827375 2.429380 1.385719 0.000000 30 C 2.444356 2.786234 2.382011 1.390797 0.000000 31 C 1.396029 2.380243 2.723198 2.395642 1.384965 32 H 5.619422 5.603312 6.422324 7.186029 7.199489 33 H 3.146372 3.667319 4.076195 4.068648 3.594616 34 H 3.193574 3.609924 4.994495 5.875935 5.631889 35 H 2.762180 4.039959 4.997085 5.053535 4.100190 36 H 7.295953 8.307023 9.594679 10.025356 9.211616 37 H 8.331333 9.136594 10.506439 11.155229 10.514218 38 H 10.045920 10.621981 12.007193 12.839837 12.377129 39 H 8.135058 8.166870 9.449441 10.585168 10.568369 40 H 5.883729 6.109798 7.448684 8.459771 8.304061 41 H 2.146946 1.082842 2.148064 3.404997 3.868990 42 H 3.911332 3.405903 2.148252 1.084152 2.164136 43 H 3.411630 3.870115 3.379883 2.164130 1.084413 44 H 2.741217 3.990545 4.929008 4.985277 4.050661 45 H 3.459906 4.486694 5.711593 6.135236 5.431250 46 H 3.320304 3.650720 4.731617 5.436788 5.219504 47 H 4.003941 4.723354 5.635458 5.956202 5.401633 48 H 2.662910 3.188259 3.924294 4.231901 3.843589 31 32 33 34 35 31 C 0.000000 32 H 6.465744 0.000000 33 H 3.095836 4.161724 0.000000 34 H 4.431292 5.022244 4.968811 0.000000 35 H 2.828967 7.117209 4.767568 3.475052 0.000000 36 H 7.852102 8.751535 8.544335 5.214004 5.205763 37 H 9.137310 8.387104 9.269559 5.627648 6.812069 38 H 11.031472 9.129248 10.895187 7.016928 8.936885 39 H 9.430029 7.376155 9.482386 5.010706 8.079736 40 H 7.115951 6.455994 7.564862 2.742576 5.626239 41 H 3.368834 5.264318 4.229967 3.171159 4.520558 42 H 3.389573 7.966475 4.835684 6.930167 6.060456 43 H 2.135733 7.989244 4.099110 6.552794 4.572178 44 H 2.806317 5.153599 2.678144 3.641096 2.557365 45 H 4.104240 4.598225 3.787012 2.554024 3.023440 46 H 4.244491 7.405212 6.242511 2.641802 3.062124 47 H 4.423684 8.586704 6.821856 3.872700 2.512762 48 H 3.061364 7.872000 5.724432 3.739477 2.475280 36 37 38 39 40 36 H 0.000000 37 H 2.308883 0.000000 38 H 4.709078 2.456908 0.000000 39 H 6.299807 4.959283 4.305672 0.000000 40 H 4.761610 4.300087 4.958233 2.472561 0.000000 41 H 8.203306 8.798710 10.080370 7.317944 5.418846 42 H 11.088298 12.238425 13.911470 11.560571 9.478401 43 H 9.724568 11.162318 13.129352 11.533038 9.225639 44 H 6.028782 7.096882 9.047881 8.289401 6.098650 45 H 4.829469 5.517617 7.330580 6.659364 4.588850 46 H 5.801782 6.871212 8.449487 6.377181 4.040436 47 H 5.368277 6.961028 8.862931 7.547868 5.159716 48 H 6.699092 8.106778 9.920072 8.086046 5.700639 41 42 43 44 45 41 H 0.000000 42 H 4.290448 0.000000 43 H 4.952949 2.522153 0.000000 44 H 4.476620 5.985197 4.529089 0.000000 45 H 4.562700 7.194236 6.082522 1.772319 0.000000 46 H 3.490289 6.391971 6.054635 4.762128 4.403789 47 H 4.892067 6.870203 5.981281 4.904639 4.822020 48 H 3.552020 5.128786 4.540539 4.412208 4.735917 46 47 48 46 H 0.000000 47 H 1.775474 0.000000 48 H 1.775061 1.771177 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302617 0.0724907 0.0656539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0605155472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.001765 0.001071 -0.001233 Rot= 1.000000 -0.000037 -0.000009 0.000047 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1642 163. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 368. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133122 A.U. after 8 cycles NFock= 8 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 -0.000005658 0.000120714 0.000035969 2 9 0.000014156 0.000010189 -0.000011625 3 9 0.000029616 -0.000008838 -0.000016409 4 8 0.000002675 0.000018687 -0.000004691 5 7 -0.000120447 0.000062755 -0.000049614 6 7 0.000032385 0.000082313 -0.000043415 7 7 0.000015631 0.000012464 0.000073106 8 7 -0.000071452 0.000041331 0.000006979 9 7 -0.000013177 -0.000028613 0.000004439 10 6 0.000123577 -0.000044570 0.000037156 11 6 -0.000049123 -0.000103085 -0.000009156 12 6 0.000006702 -0.000074900 -0.000020003 13 6 -0.000029961 0.000076187 -0.000042762 14 6 -0.000047958 -0.000047338 0.000003033 15 6 0.000044882 0.000008919 -0.000006204 16 6 0.000083219 -0.000079588 -0.000047872 17 6 -0.000010017 -0.000079043 -0.000057794 18 6 0.000033252 0.000019724 0.000058404 19 6 0.000044533 0.000039524 0.000003505 20 6 0.000005235 0.000008241 0.000016859 21 6 0.000004765 -0.000007958 -0.000066017 22 6 0.000059447 -0.000029523 -0.000012251 23 6 -0.000047768 -0.000007740 0.000011936 24 6 0.000002702 -0.000016511 0.000036814 25 6 -0.000042061 0.000028700 0.000015697 26 6 -0.000006909 -0.000037824 0.000026923 27 6 0.000005366 0.000014212 -0.000008262 28 6 -0.000042463 0.000011463 0.000061739 29 6 0.000001957 -0.000009457 -0.000013680 30 6 0.000007385 0.000000934 -0.000020971 31 6 -0.000000030 0.000018090 0.000054393 32 1 0.000015019 0.000009468 0.000001720 33 1 -0.000018971 0.000000920 0.000001998 34 1 0.000001375 -0.000009122 -0.000009404 35 1 0.000001894 -0.000015422 0.000004940 36 1 0.000009181 -0.000005555 -0.000007617 37 1 -0.000001098 -0.000003169 -0.000003990 38 1 0.000010876 -0.000004052 -0.000010566 39 1 -0.000013279 0.000002820 0.000014119 40 1 -0.000015600 0.000009102 -0.000001922 41 1 0.000009198 -0.000004484 -0.000009814 42 1 -0.000001629 0.000002184 0.000003140 43 1 0.000002118 0.000001182 0.000001638 44 1 0.000001200 0.000008629 -0.000022209 45 1 0.000008527 0.000015624 0.000017774 46 1 -0.000017111 -0.000001771 -0.000008285 47 1 -0.000020302 -0.000010340 0.000000058 48 1 -0.000001857 0.000004526 0.000012189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123577 RMS 0.000035583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100582 RMS 0.000022082 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= -6.17D-07 DEPred=-9.45D-07 R= 6.53D-01 Trust test= 6.53D-01 RLast= 1.38D-02 DXMaxT set to 1.06D-01 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00227 0.00303 0.00337 0.00665 0.00810 Eigenvalues --- 0.00945 0.01141 0.01285 0.01584 0.01626 Eigenvalues --- 0.01802 0.01872 0.02056 0.02074 0.02081 Eigenvalues --- 0.02140 0.02146 0.02164 0.02183 0.02183 Eigenvalues --- 0.02188 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02254 0.02263 0.02269 0.02276 Eigenvalues --- 0.02387 0.02483 0.02503 0.02710 0.03139 Eigenvalues --- 0.04106 0.04492 0.04674 0.05131 0.05429 Eigenvalues --- 0.05573 0.05627 0.05899 0.05991 0.06387 Eigenvalues --- 0.06877 0.08279 0.08566 0.09605 0.12752 Eigenvalues --- 0.15623 0.15760 0.15841 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16026 0.16200 0.16917 0.18184 Eigenvalues --- 0.18890 0.19300 0.21279 0.22028 0.22063 Eigenvalues --- 0.22396 0.22887 0.23004 0.23420 0.23664 Eigenvalues --- 0.23927 0.24597 0.24890 0.24900 0.24979 Eigenvalues --- 0.25022 0.25120 0.25211 0.25820 0.26216 Eigenvalues --- 0.27713 0.27854 0.29298 0.30065 0.30686 Eigenvalues --- 0.31484 0.33008 0.33737 0.34377 0.34468 Eigenvalues --- 0.34526 0.34592 0.34711 0.34790 0.35329 Eigenvalues --- 0.35419 0.35451 0.35483 0.35489 0.35506 Eigenvalues --- 0.35667 0.35824 0.35889 0.35993 0.36239 Eigenvalues --- 0.38927 0.40197 0.41001 0.41728 0.42451 Eigenvalues --- 0.43017 0.43126 0.45502 0.46358 0.46712 Eigenvalues --- 0.46867 0.46959 0.47228 0.47485 0.47714 Eigenvalues --- 0.47878 0.48130 0.50297 0.50755 0.52292 Eigenvalues --- 0.52879 0.53967 0.54480 0.56800 0.60034 Eigenvalues --- 0.63222 0.66082 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.17131456D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91464 0.56563 -0.14208 -0.73710 0.23577 RFO-DIIS coefs: 0.53788 -0.06562 -0.17766 -0.10470 -0.02677 Iteration 1 RMS(Cart)= 0.00306898 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00002 -0.00002 0.00010 0.00008 3.27795 R2 3.23725 0.00001 0.00005 0.00001 0.00005 3.23731 R3 2.55625 -0.00001 0.00012 -0.00011 0.00002 2.55627 R4 2.53785 0.00004 -0.00009 0.00013 0.00003 2.53788 R5 2.65033 -0.00000 -0.00030 0.00025 -0.00005 2.65029 R6 1.84691 -0.00000 -0.00026 0.00006 -0.00020 1.84670 R7 2.54824 0.00007 0.00010 -0.00006 0.00004 2.54828 R8 2.54093 -0.00008 0.00001 -0.00006 -0.00004 2.54089 R9 2.73024 0.00001 -0.00014 0.00013 -0.00001 2.73022 R10 2.49602 -0.00000 0.00005 -0.00005 -0.00001 2.49601 R11 2.56470 -0.00001 -0.00011 0.00011 -0.00000 2.56470 R12 2.49713 0.00010 0.00005 0.00000 0.00005 2.49718 R13 2.46504 -0.00003 -0.00006 -0.00001 -0.00006 2.46498 R14 2.60309 0.00002 -0.00002 0.00004 0.00002 2.60311 R15 2.19675 0.00001 -0.00007 0.00008 0.00000 2.19675 R16 2.04447 0.00001 0.00004 -0.00003 0.00001 2.04448 R17 2.04307 0.00001 0.00004 -0.00002 0.00002 2.04309 R18 2.93370 -0.00003 -0.00010 -0.00003 -0.00013 2.93358 R19 2.06204 0.00001 0.00009 -0.00007 0.00002 2.06206 R20 2.06239 0.00001 0.00010 -0.00006 0.00003 2.06242 R21 2.95515 0.00003 -0.00022 0.00020 -0.00001 2.95514 R22 2.87939 -0.00006 0.00010 -0.00026 -0.00016 2.87923 R23 2.89688 0.00000 -0.00002 0.00001 -0.00001 2.89687 R24 2.84084 -0.00000 0.00003 -0.00011 -0.00007 2.84077 R25 2.06644 -0.00001 0.00008 -0.00008 -0.00000 2.06644 R26 2.06458 -0.00001 0.00001 -0.00003 -0.00003 2.06456 R27 2.06524 0.00002 0.00003 0.00001 0.00004 2.06528 R28 2.06502 -0.00001 0.00001 -0.00003 -0.00001 2.06501 R29 2.59098 -0.00001 0.00001 -0.00001 -0.00000 2.59097 R30 2.04212 -0.00001 0.00001 -0.00003 -0.00002 2.04210 R31 2.77557 0.00001 -0.00006 0.00010 0.00004 2.77561 R32 2.69988 0.00002 0.00012 -0.00009 0.00003 2.69991 R33 2.65022 -0.00004 -0.00008 0.00002 -0.00006 2.65016 R34 2.64910 -0.00005 -0.00010 0.00005 -0.00005 2.64905 R35 2.61645 0.00004 -0.00004 0.00008 0.00004 2.61650 R36 2.05043 -0.00000 0.00004 -0.00004 -0.00001 2.05043 R37 2.64958 -0.00006 -0.00005 -0.00003 -0.00008 2.64950 R38 2.04966 -0.00001 0.00003 -0.00004 -0.00002 2.04964 R39 2.64762 -0.00003 -0.00005 0.00001 -0.00004 2.64758 R40 2.61838 0.00004 -0.00003 0.00007 0.00004 2.61842 R41 2.04994 -0.00002 0.00002 -0.00005 -0.00003 2.04991 R42 2.04893 -0.00000 0.00002 -0.00002 -0.00001 2.04892 R43 2.63636 -0.00000 -0.00004 0.00004 -0.00000 2.63636 R44 2.63811 -0.00000 0.00005 -0.00011 -0.00005 2.63806 R45 2.61933 -0.00004 0.00004 -0.00008 -0.00005 2.61928 R46 2.04628 0.00001 -0.00003 0.00004 0.00001 2.04628 R47 2.61863 -0.00001 -0.00006 0.00006 0.00000 2.61863 R48 2.62823 -0.00000 0.00004 -0.00005 -0.00001 2.62822 R49 2.04875 -0.00000 -0.00002 0.00002 -0.00000 2.04875 R50 2.61721 0.00002 -0.00006 0.00008 0.00003 2.61723 R51 2.04924 -0.00000 0.00002 -0.00002 -0.00000 2.04924 A1 1.56499 -0.00001 0.00011 -0.00017 -0.00005 1.56493 A2 1.85573 0.00001 -0.00008 0.00029 0.00022 1.85595 A3 1.91406 -0.00005 -0.00029 0.00022 -0.00007 1.91399 A4 2.11170 0.00004 0.00044 -0.00034 0.00010 2.11180 A5 2.25688 0.00001 -0.00013 0.00010 -0.00003 2.25685 A6 1.78774 0.00009 0.00048 -0.00035 0.00012 1.78786 A7 1.78459 0.00005 0.00040 -0.00032 0.00008 1.78466 A8 1.95965 0.00004 0.00004 0.00003 0.00007 1.95972 A9 2.01022 -0.00009 -0.00052 0.00040 -0.00013 2.01009 A10 2.12141 0.00006 0.00028 -0.00019 0.00009 2.12150 A11 2.15153 0.00004 0.00024 -0.00021 0.00003 2.15156 A12 1.92817 0.00000 -0.00006 0.00006 0.00000 1.92817 A13 2.14588 -0.00002 0.00011 -0.00012 -0.00001 2.14587 A14 2.20908 0.00001 -0.00004 0.00005 0.00000 2.20909 A15 1.96603 0.00001 0.00010 -0.00007 0.00003 1.96606 A16 1.89904 -0.00001 -0.00017 -0.00008 -0.00025 1.89878 A17 1.85924 -0.00001 0.00013 -0.00001 0.00011 1.85935 A18 1.92949 -0.00001 -0.00015 0.00002 -0.00013 1.92936 A19 1.91234 0.00002 -0.00001 0.00017 0.00016 1.91250 A20 1.89527 0.00001 0.00012 -0.00003 0.00008 1.89536 A21 1.91715 0.00001 0.00007 -0.00004 0.00002 1.91717 A22 1.92679 -0.00001 -0.00001 0.00002 0.00002 1.92681 A23 1.87232 -0.00002 -0.00027 0.00013 -0.00014 1.87218 A24 1.90755 -0.00000 -0.00002 0.00006 0.00004 1.90759 A25 1.91384 -0.00002 0.00027 -0.00024 0.00003 1.91387 A26 1.92599 0.00003 -0.00004 0.00007 0.00002 1.92601 A27 1.94607 0.00001 0.00007 -0.00004 0.00002 1.94609 A28 1.92736 -0.00001 0.00054 -0.00063 -0.00009 1.92726 A29 1.88480 0.00000 -0.00045 0.00045 -0.00000 1.88479 A30 1.91054 0.00001 -0.00038 0.00043 0.00005 1.91059 A31 1.90315 -0.00001 0.00003 -0.00008 -0.00005 1.90310 A32 1.89080 -0.00000 0.00021 -0.00013 0.00007 1.89088 A33 1.92370 0.00002 -0.00018 0.00031 0.00013 1.92383 A34 1.92608 -0.00000 0.00004 -0.00010 -0.00006 1.92601 A35 1.93096 -0.00001 0.00018 -0.00020 -0.00002 1.93094 A36 1.89659 -0.00001 -0.00006 0.00001 -0.00005 1.89654 A37 1.89609 -0.00000 -0.00009 0.00009 -0.00000 1.89609 A38 1.88957 0.00000 0.00010 -0.00010 0.00000 1.88957 A39 1.98254 -0.00001 -0.00009 0.00008 -0.00001 1.98253 A40 2.14400 -0.00005 0.00016 -0.00022 -0.00006 2.14394 A41 2.15634 0.00006 -0.00007 0.00015 0.00008 2.15643 A42 1.92735 0.00002 -0.00017 0.00022 0.00006 1.92741 A43 2.10639 -0.00000 0.00008 -0.00006 0.00002 2.10641 A44 2.24917 -0.00002 0.00009 -0.00014 -0.00005 2.24912 A45 1.99016 -0.00004 0.00010 -0.00018 -0.00008 1.99009 A46 2.08841 0.00002 -0.00012 0.00014 0.00002 2.08843 A47 2.20452 0.00002 0.00001 0.00004 0.00005 2.20457 A48 2.11474 0.00003 0.00009 0.00006 0.00014 2.11489 A49 2.09305 -0.00001 -0.00007 0.00001 -0.00006 2.09299 A50 2.07539 -0.00003 -0.00002 -0.00006 -0.00008 2.07531 A51 2.10835 0.00002 0.00001 0.00004 0.00005 2.10840 A52 2.09861 -0.00001 -0.00003 0.00001 -0.00002 2.09858 A53 2.07608 -0.00000 0.00002 -0.00004 -0.00002 2.07606 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0.00002 0.00037 0.00002 0.00040 0.00261 D25 3.13308 0.00000 0.00052 -0.00045 0.00007 3.13314 D26 -0.00922 0.00004 0.00020 0.00076 0.00096 -0.00825 D27 -3.12473 0.00002 0.00006 0.00003 0.00008 -3.12465 D28 0.01380 0.00001 0.00020 -0.00005 0.00015 0.01396 D29 -3.14130 -0.00001 -0.00030 -0.00004 -0.00034 3.14154 D30 0.92585 0.00000 0.00054 0.00081 0.00135 0.92720 D31 3.04224 0.00000 0.00056 0.00086 0.00142 3.04366 D32 -1.12762 0.00003 0.00067 0.00082 0.00149 -1.12613 D33 3.05461 -0.00001 0.00028 0.00068 0.00096 3.05556 D34 -1.11219 -0.00002 0.00030 0.00072 0.00102 -1.11117 D35 1.00113 0.00001 0.00041 0.00069 0.00109 1.00223 D36 -1.14038 -0.00000 0.00033 0.00076 0.00108 -1.13929 D37 0.97601 -0.00000 0.00035 0.00080 0.00115 0.97716 D38 3.08934 0.00002 0.00045 0.00077 0.00122 3.09055 D39 -1.05459 0.00000 0.00028 -0.00010 0.00018 -1.05441 D40 1.07357 0.00002 0.00021 -0.00001 0.00019 1.07376 D41 3.13809 0.00000 0.00049 -0.00026 0.00023 3.13831 D42 3.11807 -0.00001 0.00021 -0.00010 0.00011 3.11818 D43 -1.03696 0.00000 0.00014 -0.00001 0.00013 -1.03683 D44 1.02756 -0.00001 0.00043 -0.00026 0.00016 1.02772 D45 1.01214 -0.00001 -0.00009 0.00012 0.00004 1.01218 D46 3.14030 0.00001 -0.00016 0.00021 0.00005 3.14035 D47 -1.07837 -0.00000 0.00013 -0.00004 0.00009 -1.07828 D48 -0.01234 0.00001 -0.00019 0.00040 0.00021 -0.01213 D49 -3.13888 0.00002 -0.00040 0.00072 0.00032 -3.13856 D50 2.06892 0.00000 -0.00012 0.00029 0.00017 2.06909 D51 -1.05763 0.00001 -0.00033 0.00061 0.00028 -1.05734 D52 -2.11211 0.00001 0.00000 0.00026 0.00026 -2.11185 D53 1.04453 0.00002 -0.00020 0.00057 0.00037 1.04490 D54 1.00653 0.00000 0.00002 0.00048 0.00051 1.00704 D55 3.10145 0.00000 -0.00014 0.00063 0.00049 3.10194 D56 -1.09090 -0.00000 0.00013 0.00031 0.00044 -1.09046 D57 -1.13131 0.00000 -0.00043 0.00101 0.00058 -1.13074 D58 0.96361 0.00001 -0.00060 0.00115 0.00056 0.96416 D59 3.05444 -0.00000 -0.00032 0.00083 0.00051 3.05495 D60 3.08616 0.00000 -0.00047 0.00096 0.00049 3.08665 D61 -1.10211 0.00001 -0.00064 0.00110 0.00047 -1.10164 D62 0.98872 -0.00000 -0.00036 0.00078 0.00042 0.98914 D63 2.36911 -0.00003 -0.00321 -0.00023 -0.00344 2.36567 D64 -0.80093 -0.00001 -0.00305 0.00057 -0.00247 -0.80341 D65 -1.76512 -0.00002 -0.00303 -0.00041 -0.00344 -1.76855 D66 1.34803 0.00000 -0.00287 0.00039 -0.00247 1.34556 D67 0.30827 -0.00002 -0.00309 -0.00033 -0.00342 0.30484 D68 -2.86177 0.00000 -0.00293 0.00047 -0.00246 -2.86423 D69 -0.01196 -0.00005 -0.00051 -0.00068 -0.00119 -0.01315 D70 -3.13898 -0.00003 0.00003 -0.00069 -0.00065 -3.13963 D71 3.10412 -0.00000 -0.00014 0.00016 0.00002 3.10414 D72 -0.02290 0.00001 0.00041 0.00015 0.00056 -0.02235 D73 2.86867 0.00002 0.00106 0.00090 0.00196 2.87063 D74 -0.27388 0.00002 0.00084 0.00102 0.00187 -0.27201 D75 -0.28824 0.00001 0.00049 0.00091 0.00139 -0.28684 D76 2.85240 0.00000 0.00027 0.00103 0.00131 2.85370 D77 3.13050 0.00000 -0.00024 0.00020 -0.00004 3.13045 D78 -0.02959 0.00000 -0.00025 0.00023 -0.00002 -0.02961 D79 -0.01015 0.00000 -0.00003 0.00007 0.00004 -0.01010 D80 3.11295 0.00000 -0.00004 0.00010 0.00007 3.11302 D81 -3.13371 0.00000 0.00024 -0.00014 0.00010 -3.13361 D82 -0.00078 0.00000 0.00031 -0.00012 0.00019 -0.00059 D83 0.00695 -0.00000 0.00002 -0.00001 0.00001 0.00696 D84 3.13988 -0.00000 0.00010 0.00000 0.00010 3.13998 D85 0.00641 -0.00000 -0.00001 -0.00005 -0.00006 0.00634 D86 3.13861 -0.00000 0.00002 -0.00007 -0.00005 3.13857 D87 -3.11692 -0.00000 -0.00000 -0.00008 -0.00009 -3.11701 D88 0.01528 -0.00000 0.00003 -0.00010 -0.00007 0.01521 D89 3.13873 -0.00000 0.00013 -0.00011 0.00002 3.13875 D90 0.00063 -0.00000 0.00006 -0.00003 0.00003 0.00066 D91 0.00650 -0.00000 0.00009 -0.00009 -0.00000 0.00649 D92 -3.13160 -0.00000 0.00002 -0.00001 0.00001 -3.13159 D93 3.14131 0.00000 -0.00013 0.00017 0.00004 3.14135 D94 0.00352 0.00000 -0.00013 0.00010 -0.00004 0.00349 D95 -0.00378 0.00000 -0.00006 0.00009 0.00003 -0.00376 D96 -3.14156 0.00000 -0.00006 0.00001 -0.00005 3.14157 D97 -0.00007 -0.00000 0.00002 -0.00007 -0.00005 -0.00012 D98 -3.13296 -0.00000 -0.00005 -0.00008 -0.00014 -3.13310 D99 3.13770 0.00000 0.00002 0.00001 0.00003 3.13772 D100 0.00481 0.00000 -0.00005 -0.00001 -0.00006 0.00475 D101 -3.12676 0.00000 -0.00020 0.00013 -0.00007 -3.12683 D102 0.01486 0.00001 -0.00043 0.00039 -0.00005 0.01481 D103 0.00060 -0.00001 -0.00000 -0.00017 -0.00017 0.00043 D104 -3.14096 -0.00001 -0.00024 0.00009 -0.00015 -3.14112 D105 -0.01172 0.00000 0.00024 -0.00033 -0.00009 -0.01181 D106 3.12680 -0.00000 0.00018 0.00000 0.00018 3.12698 D107 -3.13873 0.00001 0.00004 -0.00003 0.00001 -3.13871 D108 -0.00021 0.00001 -0.00002 0.00031 0.00029 0.00008 D109 3.14073 0.00000 -0.00003 0.00005 0.00002 3.14075 D110 -0.00059 0.00000 0.00008 -0.00015 -0.00006 -0.00066 D111 -0.00089 -0.00000 0.00021 -0.00021 0.00000 -0.00089 D112 3.14097 -0.00000 0.00032 -0.00041 -0.00008 3.14088 D113 -3.14117 0.00000 -0.00002 0.00013 0.00011 -3.14106 D114 0.00055 -0.00000 0.00006 -0.00008 -0.00002 0.00053 D115 0.00016 0.00001 -0.00014 0.00033 0.00020 0.00035 D116 -3.14131 0.00000 -0.00005 0.00012 0.00006 -3.14124 D117 0.00024 -0.00000 0.00011 -0.00020 -0.00009 0.00015 D118 -3.14064 -0.00001 0.00010 -0.00020 -0.00010 -3.14074 D119 -3.14148 0.00000 0.00003 0.00002 0.00005 -3.14143 D120 0.00083 -0.00000 0.00002 0.00001 0.00003 0.00086 D121 3.13835 -0.00001 -0.00010 0.00021 0.00011 3.13846 D122 -0.00021 -0.00000 -0.00003 -0.00013 -0.00016 -0.00037 D123 -0.00394 -0.00000 -0.00009 0.00022 0.00013 -0.00381 D124 3.14068 -0.00000 -0.00003 -0.00012 -0.00014 3.14054 Item Value Threshold Converged? Maximum Force 0.000101 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.014872 0.000006 NO RMS Displacement 0.003069 0.000004 NO Predicted change in Energy=-5.643538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965692 7.972098 6.693612 2 9 0 -1.995071 10.814973 2.800784 3 9 0 2.386865 9.361498 -0.036014 4 8 0 1.080845 8.425848 4.479169 5 7 0 1.112335 11.203050 5.091182 6 7 0 2.122582 10.930238 5.941717 7 7 0 2.692117 12.621900 4.554181 8 7 0 -0.489662 7.381097 6.490141 9 7 0 3.766137 4.215587 11.971385 10 6 0 3.043063 11.805823 5.580240 11 6 0 1.468884 12.208619 4.272890 12 6 0 -0.110112 10.433412 5.116650 13 6 0 -0.055304 9.193406 4.184300 14 6 0 -1.353130 8.342925 4.378679 15 6 0 -1.366852 7.119581 3.454986 16 6 0 -1.476420 7.893109 5.807765 17 6 0 -2.184967 7.273078 8.048818 18 6 0 -0.864985 7.030507 7.768320 19 6 0 2.980929 4.695057 11.260822 20 6 0 0.122959 6.437152 8.678949 21 6 0 -0.113835 6.364334 10.059298 22 6 0 0.817160 5.791516 10.909134 23 6 0 2.015550 5.283948 10.387598 24 6 0 2.267693 5.358184 9.011433 25 6 0 1.326914 5.930336 8.170308 26 6 0 0.068931 9.646937 2.735058 27 6 0 1.185335 9.290056 1.978365 28 6 0 1.299839 9.720961 0.665967 29 6 0 0.335917 10.506885 0.054902 30 6 0 -0.782598 10.869876 0.797509 31 6 0 -0.895165 10.438958 2.108922 32 1 0 4.000300 11.860453 6.081441 33 1 0 0.814652 12.605230 3.508966 34 1 0 0.898205 7.979787 5.329262 35 1 0 -2.211539 8.977862 4.142546 36 1 0 -2.735254 7.063556 8.954940 37 1 0 -1.026566 6.773798 10.479505 38 1 0 0.626694 5.742100 11.975760 39 1 0 3.195126 4.965274 8.608686 40 1 0 1.516656 5.981621 7.104028 41 1 0 1.958325 8.676045 2.423371 42 1 0 0.459451 10.824943 -0.974155 43 1 0 -1.569493 11.482785 0.371967 44 1 0 -0.941075 11.084236 4.839818 45 1 0 -0.251273 10.108779 6.149032 46 1 0 -0.485947 6.499360 3.636439 47 1 0 -2.261299 6.517772 3.634494 48 1 0 -1.366584 7.428464 2.406797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917128 0.000000 3 F 8.710234 5.418614 0.000000 4 O 4.635095 4.241009 4.792495 0.000000 5 N 5.444000 3.879755 5.594987 2.844012 0.000000 6 N 5.933504 5.180137 6.185795 3.081596 1.348494 7 N 7.629458 5.320631 5.638554 4.495406 2.190255 8 N 2.553704 5.260144 7.401830 2.757173 4.373878 9 N 9.342579 12.682403 13.136226 9.003910 10.158962 10 C 7.214027 5.838661 6.160165 4.060406 2.080919 11 C 6.593441 4.013518 5.245517 3.808212 1.344580 12 C 4.086467 3.010298 5.825276 2.419726 1.444772 13 C 4.032195 2.882064 4.878883 1.402472 2.494892 14 C 2.845485 3.002142 5.874910 2.437460 3.842719 15 C 3.711033 3.805070 5.594968 2.957449 5.049576 16 C 1.734617 4.224715 7.157576 2.930629 4.262728 17 C 1.713109 6.334267 9.519856 4.973611 5.921527 18 C 2.540583 6.346313 8.770159 4.068384 5.337320 19 C 8.182952 11.566598 12.237119 7.969939 9.160244 20 C 3.979621 7.629167 9.467188 4.744535 6.046877 21 C 4.695299 8.719705 10.823669 6.067532 7.042645 22 C 6.069228 9.944300 11.619166 6.953682 7.951125 23 C 6.759028 10.209655 11.198927 6.756829 7.993972 24 C 6.292310 9.301605 9.894293 5.600053 7.132018 25 C 4.977539 7.982923 8.957684 4.462358 6.109712 26 C 5.261575 2.372494 3.623967 2.357319 3.010232 27 C 6.418847 3.621702 2.346594 2.647979 3.654381 28 C 7.588529 4.075627 1.342989 4.033086 4.670575 29 C 7.835703 3.615009 2.350865 4.945682 5.143110 30 C 6.922936 2.342267 3.607695 4.795864 4.705040 31 C 5.602844 1.352721 4.066128 3.684467 3.675291 32 H 8.001194 6.913770 6.802294 4.784037 3.123001 33 H 6.774872 3.406037 5.055743 4.298766 2.134978 34 H 4.097708 4.775199 5.736848 0.977234 3.239129 35 H 2.843985 2.285204 6.225179 3.355269 4.110901 36 H 2.447888 7.245318 10.599712 6.037464 6.846019 37 H 4.419176 8.731085 11.354463 6.570729 7.295697 38 H 6.766034 10.806844 12.668108 7.975440 8.800866 39 H 7.117877 9.741090 9.731953 5.787803 7.457929 40 H 4.921573 7.362841 7.947392 3.613040 5.610556 41 H 6.555642 4.510742 2.588835 2.249194 3.770765 42 H 8.869328 4.502771 2.595517 5.990036 6.112081 43 H 7.364610 2.554651 4.507669 5.765263 5.435204 44 H 4.149822 2.311076 6.149533 3.359354 2.072147 45 H 3.497148 3.840612 6.765574 2.719419 2.043502 46 H 4.202903 4.647611 5.470996 2.622287 5.176435 47 H 3.459687 4.385417 6.569995 3.940070 5.954424 48 H 4.607545 3.466794 4.877738 3.358483 5.253424 6 7 8 9 10 6 N 0.000000 7 N 2.260829 0.000000 8 N 4.440832 6.429438 0.000000 9 N 9.173042 11.262084 7.627340 0.000000 10 C 1.320833 1.357182 5.734655 9.948933 0.000000 11 C 2.201491 1.321448 5.661896 11.332818 2.085533 12 C 2.431562 3.599769 3.368555 10.033646 3.470006 13 C 3.293674 4.409048 2.964798 10.001039 4.286403 14 C 4.606284 5.891048 2.475674 10.044451 5.723804 15 C 5.734203 6.925242 3.170176 10.359045 6.776793 16 C 4.711148 6.427258 1.304410 8.888126 5.982210 17 C 6.030727 8.037931 2.305472 7.755670 7.346561 18 C 5.241178 7.365280 1.377506 6.858339 6.547075 19 C 8.240577 10.387362 6.482223 1.162473 9.101421 20 C 5.628389 7.865456 2.461142 5.389641 6.852127 21 C 6.542439 8.794135 3.730139 4.829841 7.722550 22 C 7.265385 9.516041 4.874634 3.508332 8.338084 23 C 7.187343 9.398513 5.085695 2.591202 8.167088 24 C 6.363332 8.532808 4.248776 3.508871 7.344817 25 C 5.531612 7.727690 2.868383 4.830979 6.646426 26 C 4.018334 4.363567 4.421166 11.334842 4.647721 27 C 4.390534 4.472852 5.177438 11.500923 4.770088 28 C 5.474741 5.046988 6.526735 12.814220 5.615653 29 C 6.166522 5.501679 7.201696 13.905014 6.288500 30 C 5.908180 5.408864 6.683072 13.777738 6.195659 31 C 4.902904 4.859333 5.358173 12.558912 5.424759 32 H 2.100154 2.150272 6.355425 9.653510 1.081892 33 H 3.230257 2.148867 6.154690 12.276397 3.145639 34 H 3.252593 5.036674 1.905845 8.155491 4.393399 35 H 5.082656 6.123258 3.320500 10.940868 6.138010 36 H 6.901399 8.928506 3.349440 7.712195 8.201625 37 H 6.912643 9.118024 4.070885 5.633839 8.117016 38 H 8.097169 10.328478 5.833060 3.490897 9.138395 39 H 6.621470 8.678476 4.888977 3.492253 7.482494 40 H 5.119269 7.209489 2.522043 5.645370 6.210731 41 H 4.181761 4.544070 4.920178 10.692448 4.575805 42 H 7.113816 6.227066 8.275059 14.906535 7.113176 43 H 6.705136 6.078636 7.444590 14.691073 6.964634 44 H 3.259432 3.955513 4.079286 10.963367 4.116099 45 H 2.520509 4.186033 2.759245 9.207013 3.749151 46 H 5.634839 6.959012 2.986819 9.631571 6.662645 47 H 6.634120 7.914703 3.469689 10.542001 7.738583 48 H 6.077201 6.932250 4.176713 11.320281 6.976891 11 12 13 14 15 11 C 0.000000 12 C 2.521213 0.000000 13 C 3.379720 1.552383 0.000000 14 C 4.787331 2.541619 1.563794 0.000000 15 C 5.882913 3.914332 2.559845 1.532960 0.000000 16 C 5.445574 2.966071 2.519123 1.503270 2.479096 17 C 7.208870 4.784385 4.812236 3.912345 4.668636 18 C 6.669169 4.379606 4.263674 3.667478 4.343346 19 C 10.371648 8.957349 8.918016 8.913748 9.258109 20 C 7.384761 5.358581 5.275470 4.929821 5.474946 21 C 8.375152 6.402123 6.520941 6.141670 6.764420 22 C 9.254387 7.480635 7.586662 7.339393 7.880227 23 C 9.254164 7.669310 7.619265 7.537404 7.929142 24 C 8.367816 6.825044 6.588357 6.594047 6.869246 25 C 7.390999 5.627394 5.333518 5.232560 5.559221 26 C 3.299547 2.514474 1.523624 2.534599 2.994545 27 C 3.723339 3.582496 2.532721 3.619719 3.661289 28 C 4.384850 4.722724 3.807019 4.766702 4.653713 29 C 4.687316 5.081892 4.350886 5.121587 5.092527 30 C 4.351974 4.392917 3.848359 4.419928 4.633385 31 C 3.661036 3.108499 2.562023 3.123280 3.612844 32 H 3.130519 4.456765 5.211546 6.628093 7.627612 33 H 1.081157 2.855982 3.585170 4.860342 5.903746 34 H 4.395977 2.661236 1.921715 2.470625 3.063225 35 H 4.899009 2.735598 2.167383 1.093513 2.153937 36 H 8.128224 5.742801 5.871745 4.948658 5.667905 37 H 8.618967 6.556895 6.813769 6.307843 7.041251 38 H 10.092540 8.342583 8.548888 8.270408 8.858627 39 H 8.616558 7.281445 6.929472 7.070228 7.212025 40 H 6.840550 5.139502 4.616430 4.608574 4.788014 41 H 4.017382 3.823679 2.724562 3.860043 3.813609 42 H 5.519511 6.129894 5.434754 6.172414 6.056599 43 H 4.997576 5.073755 4.697649 5.095024 5.346365 44 H 2.719108 1.091196 2.188500 2.810200 4.221082 45 H 3.299723 1.091387 2.176346 2.732486 4.175847 46 H 6.068119 4.220076 2.782713 2.168331 1.092517 47 H 6.834292 4.707082 3.511084 2.170199 1.092901 48 H 5.862769 4.236949 2.827365 2.173647 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430802 0.000000 18 C 2.227490 1.371084 0.000000 19 C 7.735072 6.606788 5.695871 0.000000 20 C 3.594652 2.534237 1.468792 4.227169 0.000000 21 C 4.719039 3.026125 2.501318 3.715873 1.402404 22 C 5.975046 4.403317 3.772191 2.451082 2.423321 23 C 6.322693 5.202968 4.267150 1.428730 2.798439 24 C 5.541455 4.941622 3.762402 2.451161 2.423758 25 C 4.158458 3.761785 2.485235 3.716578 1.401816 26 C 3.860771 6.241098 5.749055 10.280540 6.755404 27 C 4.868337 7.230321 6.544689 10.512002 7.359724 28 C 6.122641 8.523056 7.897368 11.846380 8.739355 29 C 6.573570 8.984156 8.545419 12.897522 9.538463 30 C 5.869003 8.214930 7.958628 12.719019 9.087694 31 C 4.527763 6.853375 6.606606 11.479276 7.759915 32 H 6.768249 7.948088 7.060096 8.899887 7.154930 33 H 5.721676 7.618387 7.213933 11.285161 8.077893 34 H 2.423907 4.171495 3.155785 7.092996 3.768439 35 H 2.118972 4.262154 4.330316 9.796632 5.699478 36 H 3.489632 1.080635 2.215189 6.603153 2.939036 37 H 4.824975 2.738505 2.728100 4.581663 2.162577 38 H 6.862514 5.066577 4.646251 2.673922 3.406730 39 H 6.183908 5.880885 4.632052 2.674457 3.407282 40 H 3.780554 4.032679 2.685826 4.591108 2.151807 41 H 4.885140 7.126068 6.264772 9.746513 6.893002 42 H 7.637911 10.051007 9.621993 13.915028 10.608881 43 H 6.514778 8.776929 8.661706 13.614211 9.865534 44 H 3.377396 5.135160 5.001463 9.870816 6.120987 45 H 2.554730 3.922953 3.531926 8.117014 4.474526 46 H 2.763734 4.791075 4.183088 8.567727 5.079522 47 H 2.688994 4.479126 4.393302 9.432079 5.580117 48 H 3.434318 5.703183 5.399621 10.235534 6.522372 21 22 23 24 25 21 C 0.000000 22 C 1.384591 0.000000 23 C 2.410248 1.402057 0.000000 24 C 2.789629 2.427569 1.401041 0.000000 25 C 2.415035 2.789317 2.410064 1.385609 0.000000 26 C 8.028286 9.068608 9.021440 7.913334 6.703551 27 C 8.691903 9.598644 9.351650 8.129894 7.046129 28 C 10.074724 10.981620 10.710249 9.466645 8.407419 29 C 10.837479 11.844013 11.698925 10.510011 9.369456 30 C 10.321235 11.427770 11.445612 10.351405 9.121802 31 C 8.967804 10.098242 10.177567 9.135787 7.874371 32 H 7.934531 8.382780 8.107567 7.339365 6.832031 33 H 9.094929 10.059284 10.117258 9.214562 8.157496 34 H 5.099721 5.994170 5.839758 4.722995 3.529247 35 H 6.799915 8.069234 8.397259 7.541330 6.166923 36 H 2.929224 4.249306 5.271589 5.285921 4.289644 37 H 1.085040 2.132788 3.388594 3.874446 3.403334 38 H 2.146715 1.084625 2.158955 3.409913 3.873914 39 H 3.874386 3.410199 2.158120 1.084765 2.147960 40 H 3.396850 3.873534 3.393740 2.142644 1.084244 41 H 8.242890 9.034984 8.656703 7.382850 6.400382 42 H 11.914813 12.910302 12.736307 11.526802 10.408212 43 H 11.052686 12.211410 12.312229 11.263885 10.001649 44 H 7.085532 8.242625 8.553527 7.777289 6.542066 45 H 5.415712 6.514513 6.810501 6.091526 4.902614 46 H 6.435046 7.422346 7.301566 6.146168 4.915915 47 H 6.775932 7.932512 8.088150 7.125159 5.813258 48 H 7.827038 8.929618 8.929220 7.817625 6.535854 26 27 28 29 30 26 C 0.000000 27 C 1.395101 0.000000 28 C 2.408682 1.386065 0.000000 29 C 2.827371 2.429381 1.385721 0.000000 30 C 2.444336 2.786218 2.381985 1.390792 0.000000 31 C 1.396002 2.380231 2.723175 2.395658 1.384979 32 H 5.617259 5.600554 6.418510 7.181854 7.195644 33 H 3.147464 3.670221 4.078855 4.069741 3.593697 34 H 3.193271 3.609399 4.993928 5.875480 5.631563 35 H 2.762105 4.039789 4.996855 5.053343 4.100105 36 H 7.295495 8.306679 9.594312 10.024933 9.211114 37 H 8.332556 9.137474 10.507304 11.156372 10.515627 38 H 10.047360 10.622994 12.008159 12.841129 12.378752 39 H 8.135759 8.167261 9.449627 10.585450 10.568874 40 H 5.883736 6.109660 7.448375 8.459453 8.303842 41 H 2.146997 1.082846 2.148004 3.404971 3.868977 42 H 3.911325 3.405901 2.148262 1.084150 2.164139 43 H 3.411593 3.870097 3.379871 2.164139 1.084411 44 H 2.741524 3.991067 4.929629 4.985927 4.051090 45 H 3.459920 4.486492 5.711422 6.135283 5.431424 46 H 3.320787 3.651080 4.731960 5.437199 5.220052 47 H 4.003827 4.723093 5.635092 5.955840 5.401468 48 H 2.662721 3.187691 3.923753 4.231619 3.843718 31 32 33 34 35 31 C 0.000000 32 H 6.462750 0.000000 33 H 3.094565 4.161812 0.000000 34 H 4.431059 5.024772 4.971437 0.000000 35 H 2.829004 7.117274 4.766241 3.474904 0.000000 36 H 7.851574 8.754136 8.542284 5.214119 5.205572 37 H 9.138781 8.395618 9.272761 5.628867 6.813157 38 H 11.033178 9.141032 10.900665 7.018326 8.937840 39 H 9.430728 7.387744 9.489085 5.011762 8.079560 40 H 7.115885 6.463346 7.568982 2.743163 5.625591 41 H 3.368850 5.262281 4.233793 3.170621 4.520445 42 H 3.389592 7.961867 4.836731 6.929682 6.060241 43 H 2.135721 7.985194 4.096924 6.552503 4.572103 44 H 2.806472 5.153769 2.677157 3.641443 2.556771 45 H 4.104400 4.598783 3.786610 2.554590 3.024500 46 H 4.245139 7.405793 6.244154 2.640681 3.062154 47 H 4.423730 8.587166 6.821611 3.871975 2.512496 48 H 3.061706 7.870768 5.724638 3.738186 2.475360 36 37 38 39 40 36 H 0.000000 37 H 2.308218 0.000000 38 H 4.708959 2.456919 0.000000 39 H 6.300165 4.959173 4.305519 0.000000 40 H 4.761848 4.299926 4.958143 2.472694 0.000000 41 H 8.203121 8.799398 10.081142 7.318307 5.418814 42 H 11.087881 12.239540 13.912713 11.560730 9.478001 43 H 9.723991 11.163854 13.131135 11.533563 9.225387 44 H 6.026538 7.098820 9.050855 8.291816 6.099489 45 H 4.828733 5.520523 7.334131 6.662072 4.590318 46 H 5.802081 6.869871 8.447230 6.373928 4.037654 47 H 5.369325 6.960193 8.861089 7.544893 5.157332 48 H 6.699596 8.106344 9.918773 8.083312 5.698282 41 42 43 44 45 41 H 0.000000 42 H 4.290404 0.000000 43 H 4.952934 2.522185 0.000000 44 H 4.477178 5.985900 4.529398 0.000000 45 H 4.562412 7.194290 6.082768 1.772394 0.000000 46 H 3.490553 6.392341 6.055194 4.761969 4.404100 47 H 4.891849 6.869778 5.981139 4.903915 4.822700 48 H 3.551304 5.128480 4.540840 4.411952 4.736278 46 47 48 46 H 0.000000 47 H 1.775448 0.000000 48 H 1.775043 1.771190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303086 0.0724451 0.0656466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9770063413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.005007 0.000894 -0.000339 Rot= 1.000000 -0.000013 -0.000048 0.000125 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2450 1406. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133177 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014796 -0.000013797 0.000007841 2 9 0.000020511 0.000012143 -0.000011016 3 9 0.000018998 -0.000003922 -0.000013047 4 8 0.000024385 0.000013128 -0.000034965 5 7 -0.000044720 0.000047166 -0.000016317 6 7 0.000029795 0.000023890 -0.000023693 7 7 0.000028227 -0.000012108 0.000001348 8 7 -0.000028571 0.000007048 -0.000020588 9 7 -0.000001471 -0.000000212 0.000000355 10 6 0.000034598 -0.000002371 0.000044391 11 6 -0.000028717 -0.000041571 0.000015622 12 6 0.000001376 -0.000041540 -0.000021614 13 6 -0.000013644 0.000055747 -0.000038790 14 6 -0.000030970 -0.000043018 -0.000003671 15 6 0.000021266 0.000001788 0.000004587 16 6 0.000045157 0.000020551 0.000011269 17 6 0.000005692 0.000034749 -0.000016696 18 6 0.000006683 -0.000030820 0.000024776 19 6 0.000008184 -0.000007456 0.000001235 20 6 0.000000774 0.000001198 -0.000006907 21 6 -0.000005356 -0.000003286 -0.000030284 22 6 0.000024680 -0.000010554 -0.000002990 23 6 -0.000019278 0.000007134 0.000004470 24 6 0.000004287 -0.000003174 0.000006655 25 6 -0.000012729 0.000014647 0.000011621 26 6 -0.000007226 -0.000009850 0.000010116 27 6 0.000009413 0.000009777 -0.000006061 28 6 -0.000031398 0.000004291 0.000034890 29 6 0.000006176 0.000001709 -0.000004061 30 6 0.000001788 0.000004363 -0.000012143 31 6 -0.000023423 0.000001906 0.000015167 32 1 0.000007499 0.000004608 -0.000000542 33 1 -0.000009252 0.000003253 0.000006048 34 1 -0.000008409 -0.000035756 0.000058366 35 1 0.000004437 -0.000014632 0.000011887 36 1 0.000002092 0.000003412 0.000000084 37 1 -0.000000251 -0.000006004 0.000002042 38 1 0.000001450 -0.000001445 -0.000004739 39 1 -0.000005806 0.000000570 0.000002932 40 1 -0.000004173 -0.000002648 -0.000001414 41 1 0.000000979 -0.000002534 -0.000006627 42 1 -0.000002316 0.000001556 0.000001606 43 1 0.000001929 0.000001355 -0.000002215 44 1 -0.000004286 0.000002666 -0.000006387 45 1 0.000006192 0.000006050 0.000005841 46 1 -0.000007663 -0.000000240 -0.000005214 47 1 -0.000009338 -0.000003664 -0.000001777 48 1 -0.000002775 0.000005898 0.000008610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058366 RMS 0.000018078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068720 RMS 0.000011229 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= -5.48D-07 DEPred=-5.64D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 1.03D-02 DXMaxT set to 1.06D-01 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00213 0.00282 0.00336 0.00679 0.00810 Eigenvalues --- 0.00944 0.01138 0.01296 0.01579 0.01624 Eigenvalues --- 0.01803 0.01886 0.02059 0.02076 0.02082 Eigenvalues --- 0.02141 0.02147 0.02170 0.02183 0.02184 Eigenvalues --- 0.02188 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02255 0.02261 0.02268 0.02275 Eigenvalues --- 0.02379 0.02482 0.02510 0.02886 0.03152 Eigenvalues --- 0.04388 0.04619 0.04874 0.05119 0.05435 Eigenvalues --- 0.05567 0.05633 0.05900 0.05989 0.06572 Eigenvalues --- 0.07020 0.08300 0.08561 0.09603 0.12733 Eigenvalues --- 0.15567 0.15748 0.15815 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16024 0.16030 0.16161 0.16844 0.18324 Eigenvalues --- 0.18981 0.19296 0.20873 0.22031 0.22228 Eigenvalues --- 0.22353 0.22881 0.23053 0.23412 0.23651 Eigenvalues --- 0.23946 0.24594 0.24874 0.24970 0.25014 Eigenvalues --- 0.25030 0.25064 0.25188 0.25824 0.26407 Eigenvalues --- 0.27691 0.27780 0.29295 0.30053 0.30760 Eigenvalues --- 0.31309 0.32999 0.33873 0.34357 0.34469 Eigenvalues --- 0.34529 0.34602 0.34687 0.34800 0.35327 Eigenvalues --- 0.35419 0.35451 0.35479 0.35484 0.35499 Eigenvalues --- 0.35665 0.35829 0.35910 0.35982 0.36302 Eigenvalues --- 0.39095 0.40177 0.41003 0.41733 0.42451 Eigenvalues --- 0.43066 0.43361 0.45508 0.46356 0.46701 Eigenvalues --- 0.46865 0.47012 0.47146 0.47497 0.47707 Eigenvalues --- 0.47867 0.48122 0.50144 0.51055 0.52363 Eigenvalues --- 0.53726 0.54334 0.55841 0.56785 0.59939 Eigenvalues --- 0.63336 0.65682 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.86634416D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11650 0.09937 -0.04365 -0.07463 -0.25471 RFO-DIIS coefs: -0.08068 0.27987 -0.02753 -0.04257 0.02803 Iteration 1 RMS(Cart)= 0.00115410 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27795 0.00001 0.00012 -0.00005 0.00007 3.27802 R2 3.23731 -0.00001 0.00001 -0.00002 -0.00001 3.23730 R3 2.55627 -0.00002 0.00001 -0.00003 -0.00002 2.55626 R4 2.53788 0.00002 0.00003 0.00001 0.00004 2.53792 R5 2.65029 0.00003 -0.00005 0.00008 0.00003 2.65032 R6 1.84670 0.00007 -0.00025 0.00023 -0.00002 1.84669 R7 2.54828 0.00004 -0.00002 0.00008 0.00006 2.54834 R8 2.54089 -0.00004 0.00004 -0.00009 -0.00005 2.54084 R9 2.73022 0.00002 0.00005 0.00001 0.00005 2.73028 R10 2.49601 -0.00000 -0.00001 0.00000 -0.00001 2.49600 R11 2.56470 0.00000 0.00001 -0.00001 0.00001 2.56471 R12 2.49718 0.00005 -0.00002 0.00008 0.00006 2.49723 R13 2.46498 -0.00002 -0.00004 -0.00002 -0.00006 2.46492 R14 2.60311 0.00001 0.00003 -0.00001 0.00002 2.60313 R15 2.19675 -0.00000 0.00001 -0.00001 0.00000 2.19676 R16 2.04448 0.00001 -0.00001 0.00002 0.00001 2.04449 R17 2.04309 0.00000 -0.00001 0.00002 0.00001 2.04310 R18 2.93358 -0.00001 0.00000 -0.00004 -0.00004 2.93354 R19 2.06206 0.00001 0.00000 0.00001 0.00001 2.06207 R20 2.06242 0.00000 -0.00001 0.00002 0.00001 2.06243 R21 2.95514 0.00003 -0.00001 0.00009 0.00008 2.95522 R22 2.87923 0.00000 -0.00004 0.00000 -0.00004 2.87919 R23 2.89687 -0.00000 -0.00002 0.00000 -0.00002 2.89685 R24 2.84077 -0.00001 0.00000 -0.00005 -0.00005 2.84072 R25 2.06644 -0.00001 -0.00002 -0.00001 -0.00003 2.06641 R26 2.06456 -0.00001 -0.00000 -0.00002 -0.00002 2.06454 R27 2.06528 0.00001 -0.00001 0.00004 0.00003 2.06531 R28 2.06501 -0.00001 0.00001 -0.00003 -0.00001 2.06499 R29 2.59097 -0.00000 0.00001 -0.00000 0.00000 2.59098 R30 2.04210 -0.00000 0.00001 -0.00001 -0.00001 2.04210 R31 2.77561 -0.00001 0.00003 -0.00003 -0.00001 2.77561 R32 2.69991 0.00001 -0.00002 0.00004 0.00001 2.69992 R33 2.65016 -0.00002 0.00002 -0.00006 -0.00004 2.65012 R34 2.64905 -0.00002 0.00005 -0.00008 -0.00002 2.64903 R35 2.61650 0.00001 -0.00001 0.00003 0.00002 2.61652 R36 2.05043 -0.00000 -0.00001 0.00000 -0.00001 2.05042 R37 2.64950 -0.00002 0.00003 -0.00008 -0.00004 2.64946 R38 2.04964 -0.00000 0.00000 -0.00001 -0.00001 2.04963 R39 2.64758 -0.00001 0.00002 -0.00004 -0.00001 2.64757 R40 2.61842 0.00001 -0.00002 0.00003 0.00001 2.61844 R41 2.04991 -0.00001 0.00001 -0.00002 -0.00002 2.04989 R42 2.04892 0.00000 -0.00001 0.00000 -0.00000 2.04892 R43 2.63636 0.00000 0.00001 -0.00000 0.00001 2.63637 R44 2.63806 0.00002 -0.00003 0.00004 0.00001 2.63807 R45 2.61928 -0.00002 -0.00001 -0.00003 -0.00004 2.61925 R46 2.04628 -0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61863 -0.00001 0.00002 -0.00002 -0.00000 2.61863 R48 2.62822 -0.00001 -0.00001 -0.00000 -0.00002 2.62820 R49 2.04875 -0.00000 0.00000 -0.00001 -0.00000 2.04874 R50 2.61723 0.00001 0.00001 0.00003 0.00003 2.61726 R51 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56493 -0.00001 0.00001 -0.00005 -0.00004 1.56490 A2 1.85595 0.00001 -0.00001 0.00013 0.00013 1.85607 A3 1.91399 -0.00002 0.00007 -0.00015 -0.00008 1.91391 A4 2.11180 0.00001 -0.00009 0.00014 0.00005 2.11185 A5 2.25685 0.00001 0.00002 0.00000 0.00002 2.25687 A6 1.78786 0.00004 -0.00012 0.00024 0.00012 1.78798 A7 1.78466 0.00002 -0.00008 0.00014 0.00005 1.78472 A8 1.95972 0.00001 -0.00001 0.00003 0.00002 1.95975 A9 2.01009 -0.00004 0.00014 -0.00025 -0.00011 2.00998 A10 2.12150 0.00003 -0.00008 0.00017 0.00009 2.12159 A11 2.15156 0.00001 -0.00006 0.00008 0.00002 2.15158 A12 1.92817 0.00001 0.00000 0.00002 0.00002 1.92819 A13 2.14587 -0.00001 0.00005 -0.00007 -0.00002 2.14585 A14 2.20909 0.00000 -0.00005 0.00006 0.00000 2.20909 A15 1.96606 0.00003 0.00006 0.00009 0.00015 1.96621 A16 1.89878 -0.00001 -0.00003 -0.00003 -0.00006 1.89872 A17 1.85935 -0.00002 0.00002 -0.00009 -0.00007 1.85928 A18 1.92936 -0.00001 0.00004 -0.00010 -0.00006 1.92931 A19 1.91250 0.00000 -0.00007 0.00009 0.00002 1.91252 A20 1.89536 0.00001 -0.00002 0.00003 0.00002 1.89537 A21 1.91717 0.00000 0.00004 -0.00011 -0.00007 1.91710 A22 1.92681 -0.00002 -0.00004 -0.00010 -0.00014 1.92667 A23 1.87218 0.00000 -0.00021 0.00021 0.00000 1.87218 A24 1.90759 0.00000 0.00005 -0.00003 0.00002 1.90761 A25 1.91387 -0.00001 0.00013 -0.00003 0.00010 1.91397 A26 1.92601 0.00002 0.00003 0.00006 0.00009 1.92610 A27 1.94609 0.00000 -0.00006 0.00008 0.00002 1.94611 A28 1.92726 -0.00002 0.00007 -0.00020 -0.00013 1.92714 A29 1.88479 0.00001 0.00005 0.00002 0.00007 1.88486 A30 1.91059 0.00002 -0.00002 0.00011 0.00009 1.91069 A31 1.90310 -0.00001 -0.00009 0.00006 -0.00002 1.90308 A32 1.89088 -0.00000 0.00005 -0.00008 -0.00003 1.89085 A33 1.92383 0.00001 0.00006 0.00006 0.00012 1.92395 A34 1.92601 0.00000 -0.00009 0.00006 -0.00003 1.92598 A35 1.93094 -0.00001 0.00005 -0.00012 -0.00007 1.93087 A36 1.89654 -0.00000 -0.00004 0.00002 -0.00002 1.89652 A37 1.89609 0.00000 0.00001 -0.00000 0.00001 1.89610 A38 1.88957 0.00000 0.00001 -0.00002 -0.00001 1.88956 A39 1.98253 0.00000 -0.00002 0.00003 0.00001 1.98254 A40 2.14394 -0.00001 -0.00011 0.00007 -0.00004 2.14390 A41 2.15643 0.00001 0.00013 -0.00010 0.00003 2.15645 A42 1.92741 0.00001 -0.00004 0.00008 0.00004 1.92745 A43 2.10641 -0.00000 0.00004 -0.00005 -0.00001 2.10640 A44 2.24912 -0.00001 0.00000 -0.00004 -0.00004 2.24908 A45 1.99009 -0.00001 0.00005 -0.00009 -0.00004 1.99005 A46 2.08843 0.00000 -0.00004 0.00004 0.00000 2.08844 A47 2.20457 0.00001 -0.00002 0.00006 0.00004 2.20461 A48 2.11489 0.00000 0.00007 -0.00001 0.00006 2.11494 A49 2.09299 0.00001 -0.00007 0.00006 -0.00002 2.09297 A50 2.07531 -0.00001 0.00001 -0.00005 -0.00004 2.07527 A51 2.10840 0.00000 -0.00001 0.00003 0.00002 2.10842 A52 2.09858 0.00000 0.00003 -0.00001 0.00002 2.09860 A53 2.07606 -0.00001 -0.00002 -0.00002 -0.00004 2.07602 A54 2.08999 0.00000 -0.00001 0.00003 0.00002 2.09001 A55 2.09945 -0.00000 -0.00003 0.00002 -0.00001 2.09944 A56 2.09371 -0.00000 0.00004 -0.00005 -0.00001 2.09370 A57 2.09371 0.00001 0.00000 0.00002 0.00003 2.09373 A58 2.09506 0.00000 -0.00004 0.00004 0.00001 2.09506 A59 2.09442 -0.00001 0.00003 -0.00007 -0.00003 2.09438 A60 2.08973 0.00000 -0.00003 0.00004 0.00001 2.08974 A61 2.09365 -0.00000 0.00003 -0.00005 -0.00002 2.09364 A62 2.09980 0.00000 -0.00000 0.00001 0.00001 2.09980 A63 2.10849 0.00000 0.00001 0.00002 0.00002 2.10852 A64 2.08292 -0.00000 -0.00004 -0.00002 -0.00006 2.08286 A65 2.09174 0.00000 0.00003 0.00001 0.00004 2.09178 A66 2.10020 -0.00001 0.00000 -0.00002 -0.00002 2.10018 A67 2.14028 0.00002 0.00001 0.00003 0.00004 2.14031 A68 2.04262 -0.00001 -0.00001 -0.00001 -0.00002 2.04260 A69 2.09456 0.00000 0.00001 -0.00001 0.00000 2.09456 A70 2.08679 0.00001 0.00004 0.00002 0.00006 2.08685 A71 2.10183 -0.00001 -0.00005 -0.00001 -0.00006 2.10178 A72 2.06983 -0.00000 -0.00002 0.00000 -0.00002 2.06981 A73 2.07641 -0.00001 0.00002 -0.00004 -0.00002 2.07639 A74 2.13695 0.00001 0.00000 0.00003 0.00004 2.13699 A75 2.06235 -0.00000 -0.00002 -0.00001 -0.00003 2.06233 A76 2.10098 0.00000 0.00001 0.00001 0.00002 2.10100 A77 2.11985 -0.00000 0.00001 -0.00000 0.00000 2.11986 A78 2.08259 -0.00000 0.00001 -0.00001 0.00000 2.08260 A79 2.11948 -0.00000 0.00002 -0.00002 -0.00000 2.11948 A80 2.08111 0.00000 -0.00003 0.00003 -0.00000 2.08111 A81 2.08271 0.00001 0.00003 0.00000 0.00004 2.08275 A82 2.05318 -0.00001 -0.00004 0.00000 -0.00004 2.05314 A83 2.14729 -0.00000 0.00001 -0.00001 0.00000 2.14730 A84 3.14146 -0.00000 -0.00019 0.00013 -0.00006 3.14140 A85 3.14202 -0.00000 0.00006 0.00001 0.00007 3.14208 D1 0.00072 0.00001 0.00016 -0.00004 0.00012 0.00084 D2 3.11732 0.00000 0.00023 -0.00008 0.00015 3.11746 D3 0.00697 -0.00001 -0.00006 -0.00013 -0.00019 0.00678 D4 -3.11261 -0.00000 -0.00019 0.00001 -0.00019 -3.11280 D5 1.27867 0.00000 0.00101 -0.00038 0.00063 1.27930 D6 -0.82621 0.00001 0.00095 -0.00020 0.00075 -0.82546 D7 -2.92542 -0.00001 0.00107 -0.00035 0.00071 -2.92470 D8 0.00236 0.00000 0.00001 0.00009 0.00009 0.00246 D9 3.11148 -0.00000 -0.00004 0.00001 -0.00003 3.11145 D10 -0.00330 0.00000 -0.00019 0.00025 0.00006 -0.00324 D11 -3.13431 0.00000 0.00015 -0.00005 0.00011 -3.13420 D12 -3.10891 0.00001 -0.00014 0.00034 0.00020 -3.10871 D13 0.04327 0.00001 0.00020 0.00004 0.00024 0.04351 D14 -1.56127 0.00000 0.00087 -0.00006 0.00081 -1.56046 D15 2.57636 0.00000 0.00080 0.00003 0.00083 2.57718 D16 0.53613 0.00001 0.00082 0.00005 0.00087 0.53700 D17 1.54079 -0.00000 0.00082 -0.00016 0.00065 1.54145 D18 -0.60477 -0.00000 0.00075 -0.00008 0.00067 -0.60409 D19 -2.64500 0.00000 0.00077 -0.00005 0.00072 -2.64428 D20 -0.00075 -0.00001 0.00018 -0.00040 -0.00022 -0.00097 D21 3.13320 0.00000 -0.00007 0.00007 -0.00000 3.13320 D22 -0.00114 0.00001 -0.00029 0.00054 0.00026 -0.00088 D23 -3.13495 0.00000 -0.00003 0.00007 0.00004 -3.13491 D24 0.00261 -0.00001 0.00027 -0.00045 -0.00018 0.00243 D25 3.13314 -0.00001 -0.00008 -0.00014 -0.00023 3.13291 D26 -0.00825 -0.00000 -0.00021 0.00019 -0.00001 -0.00827 D27 -3.12465 0.00000 -0.00027 0.00023 -0.00004 -3.12469 D28 0.01396 -0.00001 0.00016 -0.00030 -0.00014 0.01382 D29 3.14154 -0.00000 -0.00004 -0.00003 -0.00007 3.14147 D30 0.92720 0.00000 -0.00034 0.00010 -0.00023 0.92697 D31 3.04366 -0.00002 -0.00033 -0.00011 -0.00044 3.04322 D32 -1.12613 0.00000 -0.00018 -0.00007 -0.00025 -1.12639 D33 3.05556 0.00001 -0.00031 0.00005 -0.00025 3.05531 D34 -1.11117 -0.00001 -0.00030 -0.00016 -0.00046 -1.11163 D35 1.00223 0.00001 -0.00015 -0.00012 -0.00027 1.00195 D36 -1.13929 0.00001 -0.00035 0.00009 -0.00026 -1.13955 D37 0.97716 -0.00001 -0.00034 -0.00012 -0.00046 0.97670 D38 3.09055 0.00000 -0.00020 -0.00008 -0.00028 3.09028 D39 -1.05441 -0.00001 0.00026 -0.00009 0.00017 -1.05424 D40 1.07376 0.00000 0.00024 -0.00003 0.00021 1.07398 D41 3.13831 -0.00001 0.00037 -0.00022 0.00015 3.13846 D42 3.11818 0.00000 0.00021 0.00013 0.00034 3.11852 D43 -1.03683 0.00001 0.00019 0.00019 0.00038 -1.03645 D44 1.02772 -0.00000 0.00032 -0.00000 0.00031 1.02803 D45 1.01218 0.00000 -0.00001 0.00016 0.00015 1.01232 D46 3.14035 0.00001 -0.00002 0.00021 0.00019 3.14054 D47 -1.07828 -0.00000 0.00010 0.00002 0.00012 -1.07816 D48 -0.01213 0.00000 0.00032 -0.00001 0.00031 -0.01182 D49 -3.13856 0.00001 0.00012 0.00029 0.00040 -3.13816 D50 2.06909 0.00000 0.00032 -0.00004 0.00028 2.06937 D51 -1.05734 0.00001 0.00011 0.00026 0.00037 -1.05697 D52 -2.11185 0.00001 0.00049 -0.00006 0.00042 -2.11143 D53 1.04490 0.00001 0.00028 0.00024 0.00052 1.04542 D54 1.00704 -0.00001 0.00040 -0.00014 0.00026 1.00730 D55 3.10194 -0.00000 0.00033 -0.00003 0.00030 3.10224 D56 -1.09046 -0.00001 0.00031 -0.00009 0.00022 -1.09024 D57 -1.13074 0.00000 0.00037 -0.00002 0.00035 -1.13039 D58 0.96416 0.00001 0.00030 0.00009 0.00038 0.96455 D59 3.05495 0.00000 0.00028 0.00003 0.00031 3.05525 D60 3.08665 0.00000 0.00037 -0.00002 0.00034 3.08699 D61 -1.10164 0.00001 0.00029 0.00008 0.00038 -1.10126 D62 0.98914 0.00000 0.00028 0.00002 0.00030 0.98944 D63 2.36567 -0.00000 -0.00179 0.00004 -0.00175 2.36392 D64 -0.80341 -0.00001 -0.00172 -0.00001 -0.00172 -0.80513 D65 -1.76855 0.00000 -0.00183 0.00008 -0.00175 -1.77030 D66 1.34556 -0.00000 -0.00176 0.00003 -0.00172 1.34384 D67 0.30484 0.00000 -0.00192 0.00017 -0.00174 0.30310 D68 -2.86423 -0.00000 -0.00184 0.00013 -0.00172 -2.86595 D69 -0.01315 0.00001 -0.00004 0.00026 0.00023 -0.01292 D70 -3.13963 0.00001 0.00017 -0.00002 0.00015 -3.13948 D71 3.10414 0.00000 0.00011 0.00011 0.00022 3.10436 D72 -0.02235 -0.00000 0.00032 -0.00017 0.00015 -0.02220 D73 2.87063 0.00001 0.00099 0.00047 0.00146 2.87208 D74 -0.27201 0.00001 0.00092 0.00052 0.00144 -0.27057 D75 -0.28684 0.00001 0.00077 0.00077 0.00153 -0.28531 D76 2.85370 0.00001 0.00070 0.00082 0.00152 2.85522 D77 3.13045 0.00000 -0.00011 0.00017 0.00006 3.13051 D78 -0.02961 0.00000 -0.00003 0.00014 0.00011 -0.02950 D79 -0.01010 0.00000 -0.00004 0.00012 0.00008 -0.01002 D80 3.11302 0.00000 0.00004 0.00009 0.00013 3.11315 D81 -3.13361 -0.00000 0.00011 -0.00015 -0.00004 -3.13365 D82 -0.00059 -0.00000 0.00017 -0.00017 -0.00001 -0.00060 D83 0.00696 -0.00000 0.00004 -0.00010 -0.00006 0.00690 D84 3.13998 -0.00000 0.00010 -0.00012 -0.00003 3.13995 D85 0.00634 -0.00000 0.00000 -0.00005 -0.00005 0.00630 D86 3.13857 -0.00000 0.00004 -0.00005 -0.00002 3.13855 D87 -3.11701 -0.00000 -0.00007 -0.00003 -0.00010 -3.11711 D88 0.01521 -0.00000 -0.00004 -0.00003 -0.00007 0.01515 D89 3.13875 -0.00000 0.00005 -0.00004 0.00001 3.13876 D90 0.00066 -0.00000 0.00003 -0.00004 -0.00001 0.00066 D91 0.00649 -0.00000 0.00002 -0.00004 -0.00002 0.00647 D92 -3.13159 -0.00000 -0.00000 -0.00004 -0.00004 -3.13163 D93 3.14135 0.00000 -0.00005 0.00006 0.00001 3.14135 D94 0.00349 0.00000 -0.00004 0.00004 -0.00000 0.00349 D95 -0.00376 0.00000 -0.00003 0.00006 0.00003 -0.00373 D96 3.14157 0.00000 -0.00002 0.00004 0.00002 3.14159 D97 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00011 D98 -3.13310 0.00000 -0.00006 0.00004 -0.00002 -3.13312 D99 3.13772 0.00000 -0.00002 0.00003 0.00002 3.13774 D100 0.00475 0.00000 -0.00007 0.00006 -0.00001 0.00473 D101 -3.12683 0.00000 -0.00015 0.00017 0.00003 -3.12681 D102 0.01481 0.00000 -0.00013 0.00020 0.00007 0.01488 D103 0.00043 -0.00000 0.00005 -0.00011 -0.00006 0.00036 D104 -3.14112 -0.00000 0.00007 -0.00009 -0.00002 -3.14113 D105 -0.01181 0.00001 0.00032 -0.00017 0.00015 -0.01166 D106 3.12698 -0.00000 0.00014 -0.00015 -0.00001 3.12697 D107 -3.13871 0.00001 0.00012 0.00012 0.00024 -3.13848 D108 0.00008 0.00000 -0.00006 0.00014 0.00008 0.00016 D109 3.14075 0.00000 -0.00002 0.00000 -0.00001 3.14074 D110 -0.00066 0.00000 -0.00002 0.00002 0.00000 -0.00066 D111 -0.00089 -0.00000 -0.00004 -0.00002 -0.00006 -0.00095 D112 3.14088 -0.00000 -0.00004 -0.00000 -0.00005 3.14084 D113 -3.14106 0.00000 -0.00000 0.00006 0.00006 -3.14100 D114 0.00053 0.00000 -0.00001 0.00002 0.00001 0.00055 D115 0.00035 0.00000 -0.00000 0.00004 0.00004 0.00040 D116 -3.14124 -0.00000 -0.00001 0.00001 0.00000 -3.14124 D117 0.00015 -0.00000 -0.00001 -0.00001 -0.00002 0.00013 D118 -3.14074 -0.00000 -0.00004 -0.00005 -0.00008 -3.14082 D119 -3.14143 0.00000 -0.00000 0.00003 0.00002 -3.14141 D120 0.00086 -0.00000 -0.00003 -0.00001 -0.00004 0.00082 D121 3.13846 -0.00001 -0.00013 -0.00006 -0.00020 3.13827 D122 -0.00037 -0.00000 0.00004 -0.00009 -0.00004 -0.00041 D123 -0.00381 -0.00001 -0.00011 -0.00003 -0.00013 -0.00395 D124 3.14054 0.00000 0.00007 -0.00005 0.00002 3.14055 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007258 0.000006 NO RMS Displacement 0.001154 0.000004 NO Predicted change in Energy=-1.355841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964760 7.974733 6.694514 2 9 0 -1.994994 10.815162 2.800124 3 9 0 2.386970 9.360744 -0.036118 4 8 0 1.081070 8.426659 4.479347 5 7 0 1.111615 11.203901 5.091072 6 7 0 2.122042 10.930956 5.941401 7 7 0 2.691156 12.623240 4.554580 8 7 0 -0.489472 7.380848 6.490206 9 7 0 3.765449 4.212908 11.970746 10 6 0 3.042325 11.806932 5.580385 11 6 0 1.467928 12.209885 4.273233 12 6 0 -0.110641 10.433895 5.116188 13 6 0 -0.055331 9.193733 4.184115 14 6 0 -1.352795 8.342674 4.378725 15 6 0 -1.365796 7.118876 3.455644 16 6 0 -1.475929 7.893638 5.808042 17 6 0 -2.184137 7.275661 8.049747 18 6 0 -0.864595 7.031289 7.768739 19 6 0 2.980469 4.692987 11.260340 20 6 0 0.123080 6.437174 8.679159 21 6 0 -0.113803 6.363670 10.059437 22 6 0 0.817007 5.790190 10.909048 23 6 0 2.015283 5.282575 10.387360 24 6 0 2.267499 5.357430 9.011250 25 6 0 1.326916 5.930265 8.170360 26 6 0 0.068893 9.646855 2.734766 27 6 0 1.185340 9.289813 1.978204 28 6 0 1.299870 9.720361 0.665713 29 6 0 0.335966 10.506082 0.054360 30 6 0 -0.782562 10.869278 0.796829 31 6 0 -0.895166 10.438734 2.108380 32 1 0 3.999588 11.861577 6.081549 33 1 0 0.813525 12.606772 3.509592 34 1 0 0.898343 7.980229 5.329217 35 1 0 -2.211520 8.977008 4.142203 36 1 0 -2.734185 7.067396 8.956300 37 1 0 -1.026478 6.773064 10.479825 38 1 0 0.626448 5.740273 11.975629 39 1 0 3.194841 4.964472 8.608363 40 1 0 1.516695 5.982067 7.104113 41 1 0 1.958352 8.675919 2.423336 42 1 0 0.459536 10.823858 -0.974779 43 1 0 -1.569421 11.482106 0.371106 44 1 0 -0.941646 11.084490 4.838919 45 1 0 -0.252076 10.109462 6.148601 46 1 0 -0.484798 6.498960 3.637619 47 1 0 -2.260146 6.516897 3.635144 48 1 0 -1.365312 7.427309 2.407329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916783 0.000000 3 F 8.709962 5.418599 0.000000 4 O 4.634646 4.241098 4.792422 0.000000 5 N 5.442002 3.879508 5.595697 2.843979 0.000000 6 N 5.931440 5.179866 6.185991 3.081028 1.348525 7 N 7.627405 5.320457 5.640116 4.495478 2.190272 8 N 2.553721 5.260971 7.401811 2.757513 4.374562 9 N 9.342679 12.683563 13.136407 9.004590 10.161040 10 C 7.211942 5.838497 6.161041 4.060179 2.081037 11 C 6.591497 4.013369 5.247166 3.808536 1.344553 12 C 4.084677 3.010034 5.825459 2.419657 1.444802 13 C 4.031481 2.882145 4.878841 1.402488 2.495017 14 C 2.845468 3.002932 5.874789 2.437392 3.842835 15 C 3.712069 3.806327 5.594785 2.957265 5.049715 16 C 1.734655 4.225198 7.157415 2.930493 4.262309 17 C 1.713105 6.334223 9.519653 4.973342 5.920035 18 C 2.540618 6.346860 8.770110 4.068510 5.337228 19 C 8.183053 11.567692 12.237244 7.970563 9.162122 20 C 3.979656 7.629946 9.467234 4.744915 6.047583 21 C 4.695337 8.720796 10.823887 6.068034 7.043730 22 C 6.069290 9.945468 11.619393 6.954261 7.952604 23 C 6.759116 10.210680 11.199040 6.757413 7.995585 24 C 6.292382 9.302353 9.894223 5.600529 7.133378 25 C 4.977595 7.983529 8.957576 4.462734 6.110614 26 C 5.261050 2.372518 3.623967 2.357318 3.010621 27 C 6.418438 3.621708 2.346580 2.647947 3.655012 28 C 7.588196 4.075589 1.343011 4.033031 4.671202 29 C 7.835443 3.614987 2.350873 4.945675 5.143642 30 C 6.922648 2.342245 3.607687 4.795879 4.705359 31 C 5.602423 1.352712 4.066122 3.684487 3.675473 32 H 7.999089 6.913592 6.802981 4.783666 3.123135 33 H 6.773104 3.406023 5.058111 4.299459 2.134943 34 H 4.097271 4.775412 5.736606 0.977224 3.239484 35 H 2.843627 2.286235 6.225088 3.355250 4.111282 36 H 2.447877 7.245043 10.599492 6.037124 6.844037 37 H 4.419222 8.732376 11.354856 6.571291 7.296741 38 H 6.766074 10.808161 12.668437 7.976063 8.802485 39 H 7.117947 9.741694 9.731747 5.788224 7.459332 40 H 4.921578 7.363090 7.947058 3.613197 5.611058 41 H 6.555277 4.510796 2.588747 2.249208 3.771534 42 H 8.869124 4.502742 2.595533 5.990022 6.112625 43 H 7.364381 2.554614 4.507664 5.765284 5.435387 44 H 4.148109 2.310576 6.149550 3.359277 2.072130 45 H 3.494816 3.840322 6.765788 2.719469 2.043482 46 H 4.203894 4.648838 5.471124 2.622303 5.176633 47 H 3.461432 4.386645 6.569727 3.940000 5.954537 48 H 4.608456 3.468190 4.877317 3.358087 5.253598 6 7 8 9 10 6 N 0.000000 7 N 2.260749 0.000000 8 N 4.441223 6.430063 0.000000 9 N 9.175290 11.264426 7.627352 0.000000 10 C 1.320829 1.357186 5.735119 9.951323 0.000000 11 C 2.201433 1.321478 5.662684 11.334988 2.085604 12 C 2.431650 3.599819 3.369352 10.035423 3.470145 13 C 3.293471 4.409303 2.965314 10.001929 4.286474 14 C 4.606045 5.891325 2.475639 10.044409 5.723824 15 C 5.733756 6.925643 3.169407 10.357668 6.776720 16 C 4.710465 6.426888 1.304377 8.888123 5.981666 17 C 6.029054 8.036247 2.305455 7.755789 7.344800 18 C 5.240856 7.365059 1.377518 6.858384 6.546732 19 C 8.242589 10.389409 6.482226 1.162474 9.103512 20 C 5.628965 7.866039 2.461149 5.389689 6.852642 21 C 6.543495 8.795081 3.730306 4.829852 7.723481 22 C 7.266919 9.517472 4.874756 3.508323 8.339538 23 C 7.189030 9.400185 5.085700 2.591212 8.168786 24 C 6.364694 8.534247 4.248620 3.508903 7.346242 25 C 5.532395 7.728578 2.868165 4.831013 6.647241 26 C 4.018314 4.364270 4.421526 11.335591 4.648095 27 C 4.390637 4.474028 5.177577 11.501426 4.770743 28 C 5.474887 5.048333 6.526851 12.814635 5.616398 29 C 6.166672 5.502841 7.201983 13.905598 6.289161 30 C 5.908227 5.409602 6.683531 13.778536 6.196077 31 C 4.902843 4.859800 5.358699 12.559797 5.424999 32 H 2.100209 2.150293 6.355753 9.656065 1.081899 33 H 3.230212 2.148899 6.155659 12.278514 3.145707 34 H 3.252537 5.037041 1.906091 8.156157 4.393564 35 H 5.082793 6.123830 3.320587 10.941064 6.138382 36 H 6.899250 8.926189 3.349419 7.712342 8.199273 37 H 6.913649 9.118875 4.071220 5.633809 8.117851 38 H 8.098883 10.330064 5.833234 3.490873 9.140020 39 H 6.622878 8.680067 4.888724 3.492286 7.484061 40 H 5.119555 7.210038 2.521542 5.645435 6.211147 41 H 4.181958 4.545387 4.920212 10.692853 4.576592 42 H 7.113996 6.228299 8.275321 14.907056 7.113888 43 H 6.705136 6.079157 7.445132 14.691960 6.964934 44 H 3.259636 3.955483 4.080218 10.965324 4.116276 45 H 2.520758 4.186000 2.760142 9.209084 3.749314 46 H 5.634325 6.959476 2.985801 9.629727 6.662545 47 H 6.633726 7.915060 3.468873 10.540323 7.738517 48 H 6.076747 6.932771 4.176020 11.318835 6.976866 11 12 13 14 15 11 C 0.000000 12 C 2.521229 0.000000 13 C 3.380153 1.552360 0.000000 14 C 4.787790 2.541654 1.563837 0.000000 15 C 5.883606 3.914354 2.559887 1.532948 0.000000 16 C 5.445358 2.965734 2.519024 1.503243 2.479145 17 C 7.207372 4.783262 4.811852 3.912294 4.669052 18 C 6.669115 4.379749 4.263872 3.667460 4.343002 19 C 10.373582 8.958995 8.918842 8.913697 9.256794 20 C 7.385459 5.359400 5.275971 4.929794 5.474174 21 C 8.376172 6.403315 6.521662 6.141827 6.763720 22 C 9.255821 7.482096 7.587476 7.339505 7.879294 23 C 9.255796 7.670782 7.620029 7.537363 7.927949 24 C 8.369245 6.826240 6.588929 6.593822 6.867917 25 C 7.391963 5.628252 5.333945 5.232309 5.558061 26 C 3.300501 2.514525 1.523603 2.534697 2.994775 27 C 3.724760 3.582657 2.532694 3.619628 3.661160 28 C 4.386362 4.722859 3.806975 4.766667 4.653731 29 C 4.688622 5.082005 4.350891 5.121756 5.092926 30 C 4.352852 4.392937 3.848379 4.420280 4.634109 31 C 3.661663 3.108442 2.562036 3.123678 3.613595 32 H 3.130596 4.456926 5.211527 6.627993 7.627315 33 H 1.081161 2.855981 3.585907 4.861159 5.905028 34 H 4.396535 2.661561 1.921807 2.470308 3.062439 35 H 4.899694 2.735847 2.167459 1.093495 2.153895 36 H 8.126134 5.741320 5.871227 4.948612 5.668540 37 H 8.619912 6.558128 6.814597 6.308215 7.040869 38 H 10.094101 8.344179 8.549789 8.270601 8.857749 39 H 8.618097 7.282588 6.929951 7.069871 7.210505 40 H 6.841197 5.139926 4.616541 4.608055 4.786692 41 H 4.018899 3.823959 2.724590 3.859831 3.813136 42 H 5.520829 6.130012 5.434757 6.172586 6.057010 43 H 4.998174 5.073715 4.697676 5.095485 5.347299 44 H 2.718927 1.091202 2.188444 2.810405 4.221309 45 H 3.299575 1.091392 2.176344 2.732322 4.175643 46 H 6.068922 4.220175 2.782966 2.168395 1.092506 47 H 6.834897 4.707095 3.511130 2.170175 1.092914 48 H 5.863607 4.236942 2.827238 2.173581 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430781 0.000000 18 C 2.227490 1.371085 0.000000 19 C 7.735063 6.606910 5.695915 0.000000 20 C 3.594640 2.534260 1.468788 4.227215 0.000000 21 C 4.719168 3.026032 2.501340 3.715893 1.402384 22 C 5.975141 4.403305 3.772221 2.451087 2.423330 23 C 6.322686 5.203072 4.267185 1.428738 2.798478 24 C 5.541313 4.941777 3.762399 2.451166 2.423771 25 C 4.158283 3.761932 2.485211 3.716594 1.401804 26 C 3.860734 6.240812 5.749215 10.281220 6.755798 27 C 4.868194 7.230063 6.544728 10.512437 7.359942 28 C 6.122542 8.522841 7.897404 11.846730 8.739535 29 C 6.573636 8.984028 8.545595 12.898041 9.538789 30 C 5.869194 8.214823 7.958921 12.719749 9.088171 31 C 4.527946 6.853198 6.606912 11.480092 7.760441 32 H 6.767617 7.946250 7.059644 8.902087 7.155351 33 H 5.721722 7.617068 7.214044 11.287060 8.078680 34 H 2.423621 4.171257 3.155900 7.093618 3.768841 35 H 2.118915 4.261951 4.330334 9.796808 5.699569 36 H 3.489615 1.080632 2.215168 6.603308 2.939039 37 H 4.825272 2.738258 2.728163 4.581653 2.162568 38 H 6.862660 5.066493 4.646273 2.673922 3.406723 39 H 6.183680 5.881076 4.632032 2.674442 3.407283 40 H 3.780172 4.032836 2.685728 4.591141 2.151756 41 H 4.884924 7.125829 6.264757 9.746851 6.893151 42 H 7.637988 10.050909 9.622162 13.915488 10.609181 43 H 6.515068 8.776877 8.662074 13.615029 9.866085 44 H 3.377306 5.134236 5.001822 9.872636 6.121980 45 H 2.554148 3.921434 3.532022 8.118954 4.475508 46 H 2.763730 4.791439 4.182556 8.565949 5.078432 47 H 2.689219 4.479979 4.393037 9.430498 5.579266 48 H 3.434319 5.703539 5.399284 10.234165 6.521621 21 22 23 24 25 21 C 0.000000 22 C 1.384603 0.000000 23 C 2.410250 1.402033 0.000000 24 C 2.789590 2.427519 1.401033 0.000000 25 C 2.414979 2.789273 2.410071 1.385616 0.000000 26 C 8.028916 9.069313 9.022060 7.913741 6.703831 27 C 8.692319 9.599115 9.352040 8.130094 7.046233 28 C 10.075112 10.982045 10.710563 9.466755 8.407454 29 C 10.838055 11.844632 11.699402 10.510248 9.369607 30 C 10.321998 11.428592 11.446286 10.351814 9.122099 31 C 8.968611 10.099122 10.178320 9.136285 7.874741 32 H 7.935399 8.384230 8.109299 7.340791 6.832771 33 H 9.095973 10.060703 10.118881 9.216031 8.158558 34 H 5.100263 5.994781 5.840351 4.723455 3.529606 35 H 6.800265 8.069571 8.397421 7.541258 6.166783 36 H 2.928915 4.249170 5.271713 5.286194 4.289908 37 H 1.085037 2.132770 3.388571 3.874405 3.403293 38 H 2.146715 1.084619 2.158923 3.409862 3.873864 39 H 3.874337 3.410140 2.158095 1.084757 2.147963 40 H 3.396775 3.873488 3.393757 2.142673 1.084242 41 H 8.243200 9.035343 8.657003 7.382991 6.400438 42 H 11.915364 12.910885 12.736732 11.526983 10.408321 43 H 11.053549 12.212336 12.312985 11.264355 10.002003 44 H 7.086979 8.244328 8.555165 7.778572 6.543005 45 H 5.417076 6.516204 6.812256 6.093014 4.903714 46 H 6.433948 7.420966 7.299932 6.144440 4.914414 47 H 6.775087 7.931371 8.086733 7.123654 5.811999 48 H 7.826389 8.928712 8.928001 7.816232 6.534658 26 27 28 29 30 26 C 0.000000 27 C 1.395105 0.000000 28 C 2.408669 1.386045 0.000000 29 C 2.827397 2.429388 1.385720 0.000000 30 C 2.444359 2.786215 2.381958 1.390783 0.000000 31 C 1.396009 2.380225 2.723147 2.395667 1.384996 32 H 5.617501 5.601018 6.419078 7.182374 7.195963 33 H 3.148959 3.672276 4.081121 4.071805 3.595200 34 H 3.193244 3.609247 4.993751 5.875400 5.631570 35 H 2.762220 4.039727 4.996840 5.053535 4.100504 36 H 7.295090 8.306361 9.594042 10.024716 9.210868 37 H 8.333334 9.138037 10.507866 11.157150 10.516600 38 H 10.048174 10.623563 12.008696 12.841884 12.379724 39 H 8.136056 8.167354 9.449607 10.585536 10.569130 40 H 5.883706 6.109494 7.448144 8.459306 8.303809 41 H 2.147035 1.082846 2.147952 3.404950 3.868973 42 H 3.911350 3.405906 2.148274 1.084148 2.164131 43 H 3.411613 3.870093 3.379847 2.164128 1.084410 44 H 2.741431 3.991068 4.929593 4.985866 4.050940 45 H 3.459956 4.486669 5.711566 6.135379 5.431408 46 H 3.321289 3.651285 4.732302 5.437870 5.220960 47 H 4.003966 4.722911 5.635017 5.956124 5.402084 48 H 2.662807 3.187302 3.923583 4.231980 3.844536 31 32 33 34 35 31 C 0.000000 32 H 6.462907 0.000000 33 H 3.095708 4.161884 0.000000 34 H 4.431107 5.024797 4.972236 0.000000 35 H 2.829464 7.117561 4.767209 3.474740 0.000000 36 H 7.851236 8.751689 8.540348 5.213852 5.205317 37 H 9.139774 8.396377 9.273721 5.629471 6.813747 38 H 11.034194 9.142681 10.902182 7.018983 8.938292 39 H 9.431091 7.389347 9.490673 5.012134 8.079342 40 H 7.115919 6.463670 7.569791 2.743222 5.625137 41 H 3.368869 5.262849 4.235822 3.170449 4.520287 42 H 3.389602 7.962449 4.838768 6.929584 6.060437 43 H 2.135735 7.985426 4.097975 6.552546 4.572633 44 H 2.806244 5.154008 2.676766 3.641756 2.557240 45 H 4.104311 4.599027 3.786348 2.555090 3.024484 46 H 4.246033 7.405415 6.245591 2.639838 3.062171 47 H 4.424363 8.586896 6.822741 3.871341 2.512294 48 H 3.062530 7.870501 5.726182 3.737283 2.475363 36 37 38 39 40 36 H 0.000000 37 H 2.307384 0.000000 38 H 4.708657 2.456878 0.000000 39 H 6.300531 4.959123 4.305460 0.000000 40 H 4.762196 4.299865 4.958091 2.472740 0.000000 41 H 8.202857 8.799834 10.081581 7.318354 5.418632 42 H 11.087704 12.240307 13.913438 11.560748 9.477817 43 H 9.723779 11.164947 13.132228 11.533869 9.225395 44 H 6.025202 7.100381 9.052746 8.293000 6.099940 45 H 4.826821 5.521843 7.335930 6.663526 4.590963 46 H 5.802692 6.869086 8.445880 6.372024 4.036055 47 H 5.370518 6.959685 8.859980 7.543196 5.155998 48 H 6.700177 8.106049 9.917941 8.081670 5.696882 41 42 43 44 45 41 H 0.000000 42 H 4.290370 0.000000 43 H 4.952930 2.522174 0.000000 44 H 4.477304 5.985843 4.529189 0.000000 45 H 4.562744 7.194393 6.082679 1.772415 0.000000 46 H 3.490360 6.393021 6.056257 4.762239 4.403966 47 H 4.891378 6.870078 5.982002 4.904124 4.822482 48 H 3.550497 5.128866 4.541942 4.412154 4.736070 46 47 48 46 H 0.000000 47 H 1.775440 0.000000 48 H 1.775035 1.771189 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303193 0.0724292 0.0656480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9291604649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.002531 0.000454 -0.000189 Rot= 1.000000 -0.000007 -0.000029 0.000060 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2865 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3142 761. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133188 A.U. after 7 cycles NFock= 7 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 0.000004650 -0.000007012 0.000011734 2 9 0.000012369 -0.000007707 -0.000002079 3 9 0.000007779 -0.000001052 -0.000007043 4 8 0.000026728 0.000005321 -0.000044346 5 7 0.000003540 0.000024991 -0.000006447 6 7 0.000001644 0.000000280 0.000024665 7 7 -0.000002288 0.000023107 0.000003366 8 7 -0.000002191 0.000003483 -0.000012601 9 7 -0.000001752 0.000003357 -0.000003832 10 6 -0.000011068 -0.000025854 -0.000014980 11 6 0.000007138 -0.000024235 -0.000004918 12 6 0.000001294 -0.000012535 -0.000004784 13 6 0.000008410 0.000028790 -0.000017932 14 6 -0.000010997 -0.000025800 -0.000009490 15 6 0.000004827 0.000003152 0.000004615 16 6 -0.000009641 0.000005473 0.000009657 17 6 -0.000002004 0.000020105 -0.000014936 18 6 0.000005510 -0.000012917 0.000018118 19 6 0.000000810 -0.000009825 0.000003676 20 6 0.000002467 0.000003285 -0.000013605 21 6 -0.000004885 -0.000003927 -0.000006374 22 6 0.000002969 0.000000055 -0.000001273 23 6 -0.000002700 0.000002296 -0.000000901 24 6 -0.000000663 0.000000241 -0.000002904 25 6 -0.000000956 0.000008149 0.000005820 26 6 -0.000005305 0.000005279 0.000007278 27 6 0.000007203 0.000001043 -0.000004080 28 6 -0.000013368 0.000002713 0.000010964 29 6 0.000005664 0.000000427 -0.000001891 30 6 0.000000566 0.000001191 0.000000191 31 6 -0.000015175 0.000012263 0.000005472 32 1 -0.000000335 0.000000513 -0.000000670 33 1 -0.000003018 0.000000826 0.000001419 34 1 -0.000006809 -0.000030071 0.000059924 35 1 -0.000001752 0.000003343 0.000004470 36 1 -0.000003069 0.000001153 -0.000001063 37 1 0.000000887 -0.000006480 0.000004121 38 1 -0.000001507 -0.000001217 -0.000000818 39 1 -0.000000983 -0.000000796 -0.000001698 40 1 0.000001554 -0.000005712 -0.000000469 41 1 -0.000002018 -0.000000365 -0.000001435 42 1 -0.000001031 0.000000944 0.000000833 43 1 0.000000798 0.000001183 -0.000001036 44 1 0.000000473 0.000002686 0.000003279 45 1 0.000001473 0.000002214 0.000002917 46 1 -0.000001656 0.000002156 -0.000001461 47 1 -0.000001830 0.000001084 -0.000001746 48 1 -0.000001749 0.000004401 0.000002293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059924 RMS 0.000010843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067179 RMS 0.000006459 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.18D-07 DEPred=-1.36D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 6.03D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00170 0.00319 0.00339 0.00650 0.00800 Eigenvalues --- 0.00957 0.01079 0.01307 0.01590 0.01626 Eigenvalues --- 0.01803 0.01884 0.02065 0.02071 0.02080 Eigenvalues --- 0.02140 0.02148 0.02178 0.02182 0.02184 Eigenvalues --- 0.02186 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02256 0.02261 0.02268 0.02275 Eigenvalues --- 0.02375 0.02482 0.02516 0.03121 0.03267 Eigenvalues --- 0.04392 0.04673 0.04830 0.05175 0.05466 Eigenvalues --- 0.05559 0.05624 0.05942 0.06160 0.06600 Eigenvalues --- 0.06990 0.08359 0.08569 0.09586 0.12722 Eigenvalues --- 0.15347 0.15696 0.15857 0.15987 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16019 0.16034 0.16206 0.16746 0.18320 Eigenvalues --- 0.18942 0.19393 0.20747 0.22031 0.22337 Eigenvalues --- 0.22472 0.22883 0.23301 0.23400 0.23853 Eigenvalues --- 0.23940 0.24592 0.24817 0.24969 0.25003 Eigenvalues --- 0.25026 0.25058 0.25308 0.25835 0.26702 Eigenvalues --- 0.27714 0.28301 0.29313 0.30118 0.30752 Eigenvalues --- 0.31292 0.33447 0.34166 0.34469 0.34523 Eigenvalues --- 0.34567 0.34639 0.34732 0.34798 0.35325 Eigenvalues --- 0.35419 0.35452 0.35477 0.35485 0.35499 Eigenvalues --- 0.35661 0.35830 0.35928 0.36016 0.36444 Eigenvalues --- 0.39451 0.40287 0.41019 0.41736 0.42454 Eigenvalues --- 0.43058 0.43359 0.45517 0.46523 0.46669 Eigenvalues --- 0.46866 0.46996 0.47041 0.47518 0.47726 Eigenvalues --- 0.47871 0.48121 0.49955 0.51271 0.52490 Eigenvalues --- 0.53407 0.54338 0.55483 0.57519 0.59797 Eigenvalues --- 0.63140 0.67645 1.26316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.19068087D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12345 0.14865 -0.21126 -0.13370 0.01704 RFO-DIIS coefs: -0.10486 0.06466 0.04597 0.01442 0.03562 Iteration 1 RMS(Cart)= 0.00062798 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27802 -0.00000 0.00006 -0.00002 0.00004 3.27806 R2 3.23730 -0.00001 0.00003 -0.00007 -0.00004 3.23726 R3 2.55626 -0.00001 -0.00001 -0.00002 -0.00003 2.55623 R4 2.53792 0.00001 0.00002 0.00001 0.00003 2.53795 R5 2.65032 0.00003 -0.00001 0.00007 0.00006 2.65038 R6 1.84669 0.00007 -0.00007 0.00015 0.00008 1.84677 R7 2.54834 0.00000 0.00002 0.00000 0.00002 2.54837 R8 2.54084 -0.00001 -0.00003 -0.00001 -0.00003 2.54080 R9 2.73028 -0.00001 -0.00001 0.00003 0.00002 2.73029 R10 2.49600 -0.00001 -0.00001 -0.00000 -0.00001 2.49599 R11 2.56471 0.00001 0.00001 0.00001 0.00002 2.56473 R12 2.49723 -0.00000 0.00001 0.00000 0.00001 2.49724 R13 2.46492 -0.00001 -0.00004 0.00001 -0.00004 2.46488 R14 2.60313 0.00000 0.00002 -0.00000 0.00002 2.60315 R15 2.19676 -0.00000 0.00000 -0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04310 R18 2.93354 -0.00001 -0.00008 0.00006 -0.00002 2.93352 R19 2.06207 0.00000 0.00001 -0.00000 0.00000 2.06207 R20 2.06243 0.00000 0.00001 -0.00001 0.00000 2.06243 R21 2.95522 0.00002 -0.00005 0.00015 0.00009 2.95532 R22 2.87919 -0.00000 -0.00010 0.00008 -0.00002 2.87917 R23 2.89685 -0.00001 -0.00002 -0.00002 -0.00004 2.89681 R24 2.84072 -0.00000 -0.00004 0.00002 -0.00002 2.84070 R25 2.06641 0.00000 0.00000 -0.00002 -0.00001 2.06639 R26 2.06454 -0.00000 -0.00001 0.00000 -0.00001 2.06452 R27 2.06531 0.00000 0.00002 -0.00001 0.00001 2.06532 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00001 2.06499 R29 2.59098 0.00000 -0.00001 0.00002 0.00001 2.59098 R30 2.04210 0.00000 -0.00001 0.00001 0.00000 2.04210 R31 2.77561 -0.00001 0.00002 -0.00004 -0.00002 2.77559 R32 2.69992 0.00000 0.00001 -0.00001 0.00000 2.69993 R33 2.65012 0.00000 -0.00003 0.00002 -0.00001 2.65012 R34 2.64903 -0.00000 -0.00002 0.00002 -0.00000 2.64902 R35 2.61652 -0.00000 0.00002 -0.00002 0.00000 2.61652 R36 2.05042 -0.00000 -0.00000 -0.00000 -0.00001 2.05042 R37 2.64946 -0.00000 -0.00004 0.00002 -0.00002 2.64944 R38 2.04963 -0.00000 -0.00001 0.00000 -0.00000 2.04963 R39 2.64757 -0.00000 -0.00002 0.00002 -0.00000 2.64757 R40 2.61844 -0.00000 0.00002 -0.00002 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00001 0.00001 -0.00001 2.04989 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63637 0.00000 -0.00000 0.00001 0.00001 2.63638 R44 2.63807 0.00000 -0.00003 0.00004 0.00001 2.63808 R45 2.61925 -0.00000 -0.00003 0.00001 -0.00002 2.61923 R46 2.04628 -0.00000 0.00000 -0.00001 -0.00000 2.04628 R47 2.61863 -0.00000 0.00001 -0.00001 -0.00000 2.61863 R48 2.62820 0.00000 -0.00000 -0.00000 -0.00001 2.62819 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61726 0.00000 0.00002 0.00000 0.00002 2.61728 R51 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 -0.00003 0.00001 -0.00002 1.56488 A2 1.85607 0.00001 -0.00002 0.00007 0.00006 1.85613 A3 1.91391 0.00001 -0.00000 0.00002 0.00002 1.91392 A4 2.11185 -0.00000 -0.00003 0.00001 -0.00002 2.11183 A5 2.25687 -0.00001 0.00002 -0.00003 -0.00000 2.25687 A6 1.78798 -0.00002 0.00000 -0.00003 -0.00002 1.78795 A7 1.78472 -0.00001 -0.00000 -0.00002 -0.00002 1.78469 A8 1.95975 -0.00000 0.00004 -0.00004 0.00000 1.95975 A9 2.00998 0.00001 -0.00001 0.00003 0.00002 2.01001 A10 2.12159 -0.00000 0.00002 -0.00001 0.00001 2.12160 A11 2.15158 -0.00001 -0.00001 -0.00002 -0.00003 2.15155 A12 1.92819 0.00000 0.00001 0.00000 0.00001 1.92820 A13 2.14585 -0.00000 -0.00000 -0.00002 -0.00003 2.14582 A14 2.20909 0.00000 -0.00000 0.00002 0.00001 2.20910 A15 1.96621 -0.00001 -0.00001 0.00004 0.00003 1.96623 A16 1.89872 -0.00000 -0.00006 0.00001 -0.00005 1.89867 A17 1.85928 0.00000 -0.00000 -0.00001 -0.00001 1.85927 A18 1.92931 0.00000 -0.00003 0.00001 -0.00002 1.92929 A19 1.91252 0.00001 0.00006 -0.00000 0.00006 1.91258 A20 1.89537 -0.00000 0.00004 -0.00005 -0.00001 1.89537 A21 1.91710 0.00000 0.00000 0.00001 0.00001 1.91710 A22 1.92667 -0.00000 -0.00007 -0.00001 -0.00007 1.92660 A23 1.87218 0.00001 -0.00002 0.00007 0.00005 1.87223 A24 1.90761 -0.00000 0.00001 -0.00002 -0.00001 1.90760 A25 1.91397 -0.00001 0.00003 -0.00004 -0.00001 1.91396 A26 1.92610 0.00000 0.00004 -0.00001 0.00003 1.92613 A27 1.94611 -0.00000 -0.00002 0.00000 -0.00002 1.94609 A28 1.92714 -0.00001 -0.00016 0.00008 -0.00008 1.92705 A29 1.88486 0.00000 0.00007 -0.00004 0.00004 1.88490 A30 1.91069 0.00001 0.00005 0.00006 0.00011 1.91079 A31 1.90308 -0.00000 0.00000 -0.00000 0.00000 1.90308 A32 1.89085 -0.00000 0.00006 -0.00011 -0.00005 1.89080 A33 1.92395 0.00000 0.00005 0.00001 0.00006 1.92401 A34 1.92598 0.00000 -0.00002 0.00001 -0.00001 1.92597 A35 1.93087 -0.00001 -0.00003 -0.00005 -0.00007 1.93080 A36 1.89652 0.00000 -0.00001 0.00002 0.00001 1.89653 A37 1.89610 0.00000 0.00001 0.00001 0.00002 1.89611 A38 1.88956 0.00000 -0.00000 -0.00001 -0.00001 1.88955 A39 1.98254 0.00000 -0.00000 0.00002 0.00001 1.98256 A40 2.14390 0.00001 -0.00005 0.00005 -0.00000 2.14390 A41 2.15645 -0.00001 0.00006 -0.00007 -0.00001 2.15645 A42 1.92745 0.00001 0.00004 -0.00001 0.00003 1.92748 A43 2.10640 -0.00001 0.00001 -0.00004 -0.00003 2.10638 A44 2.24908 0.00000 -0.00005 0.00004 -0.00001 2.24907 A45 1.99005 -0.00001 -0.00005 0.00002 -0.00003 1.99002 A46 2.08844 -0.00000 0.00003 -0.00005 -0.00002 2.08841 A47 2.20461 0.00001 0.00002 0.00003 0.00005 2.20465 A48 2.11494 -0.00000 0.00005 -0.00003 0.00002 2.11496 A49 2.09297 0.00000 -0.00001 0.00001 0.00000 2.09298 A50 2.07527 -0.00000 -0.00004 0.00002 -0.00002 2.07525 A51 2.10842 0.00000 0.00002 -0.00001 0.00001 2.10843 A52 2.09860 0.00001 -0.00001 0.00005 0.00004 2.09865 A53 2.07602 -0.00001 -0.00001 -0.00004 -0.00005 2.07597 A54 2.09001 0.00000 0.00002 -0.00001 0.00001 2.09001 A55 2.09944 -0.00000 0.00001 -0.00002 -0.00002 2.09942 A56 2.09370 0.00000 -0.00002 0.00003 0.00001 2.09371 A57 2.09373 -0.00000 0.00002 -0.00002 0.00001 2.09374 A58 2.09506 0.00000 0.00001 -0.00001 0.00000 2.09507 A59 2.09438 -0.00000 -0.00003 0.00003 -0.00001 2.09438 A60 2.08974 0.00000 0.00002 -0.00002 -0.00000 2.08973 A61 2.09364 0.00000 -0.00003 0.00003 0.00001 2.09364 A62 2.09980 -0.00000 0.00001 -0.00001 -0.00000 2.09980 A63 2.10852 0.00000 0.00002 0.00000 0.00002 2.10853 A64 2.08286 0.00000 -0.00006 0.00005 -0.00001 2.08285 A65 2.09178 -0.00001 0.00004 -0.00006 -0.00001 2.09177 A66 2.10018 0.00001 0.00003 -0.00002 0.00001 2.10019 A67 2.14031 -0.00001 -0.00005 0.00005 -0.00000 2.14031 A68 2.04260 0.00000 0.00002 -0.00002 -0.00001 2.04259 A69 2.09456 -0.00000 -0.00001 0.00001 -0.00000 2.09456 A70 2.08685 0.00000 0.00005 -0.00002 0.00003 2.08687 A71 2.10178 0.00000 -0.00003 0.00001 -0.00002 2.10175 A72 2.06981 0.00000 -0.00002 0.00001 -0.00000 2.06980 A73 2.07639 -0.00000 -0.00000 -0.00001 -0.00002 2.07638 A74 2.13699 0.00000 0.00002 -0.00000 0.00002 2.13701 A75 2.06233 0.00000 -0.00002 0.00001 -0.00001 2.06232 A76 2.10100 0.00000 0.00001 0.00000 0.00001 2.10101 A77 2.11986 -0.00000 0.00000 -0.00001 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11948 -0.00000 0.00001 -0.00002 -0.00001 2.11947 A80 2.08111 0.00000 -0.00001 0.00002 0.00001 2.08112 A81 2.08275 -0.00001 -0.00001 0.00000 -0.00001 2.08274 A82 2.05314 0.00001 0.00002 -0.00001 0.00000 2.05314 A83 2.14730 -0.00000 -0.00001 0.00001 0.00000 2.14730 A84 3.14140 0.00000 -0.00005 0.00005 -0.00000 3.14140 A85 3.14208 -0.00001 -0.00003 -0.00021 -0.00025 3.14183 D1 0.00084 0.00000 -0.00006 0.00003 -0.00003 0.00080 D2 3.11746 0.00000 0.00015 -0.00006 0.00009 3.11756 D3 0.00678 -0.00000 0.00009 -0.00011 -0.00003 0.00676 D4 -3.11280 -0.00000 -0.00012 0.00007 -0.00004 -3.11284 D5 1.27930 -0.00000 0.00038 -0.00032 0.00005 1.27936 D6 -0.82546 -0.00000 0.00041 -0.00030 0.00011 -0.82535 D7 -2.92470 -0.00001 0.00041 -0.00033 0.00008 -2.92462 D8 0.00246 -0.00000 0.00002 -0.00009 -0.00007 0.00239 D9 3.11145 -0.00001 -0.00021 -0.00003 -0.00024 3.11120 D10 -0.00324 -0.00000 -0.00008 -0.00006 -0.00014 -0.00338 D11 -3.13420 0.00000 0.00005 0.00008 0.00013 -3.13407 D12 -3.10871 -0.00000 0.00017 -0.00012 0.00005 -3.10866 D13 0.04351 0.00000 0.00031 0.00002 0.00033 0.04384 D14 -1.56046 -0.00001 0.00018 -0.00008 0.00010 -1.56036 D15 2.57718 -0.00000 0.00027 -0.00012 0.00015 2.57733 D16 0.53700 0.00000 0.00025 -0.00006 0.00019 0.53719 D17 1.54145 -0.00001 -0.00011 -0.00001 -0.00011 1.54133 D18 -0.60409 -0.00000 -0.00001 -0.00005 -0.00007 -0.60416 D19 -2.64428 -0.00000 -0.00003 0.00001 -0.00003 -2.64430 D20 -0.00097 0.00001 0.00005 0.00021 0.00026 -0.00071 D21 3.13320 -0.00000 -0.00004 -0.00003 -0.00007 3.13313 D22 -0.00088 -0.00001 -0.00010 -0.00025 -0.00035 -0.00123 D23 -3.13491 -0.00000 -0.00001 0.00000 -0.00001 -3.13492 D24 0.00243 0.00001 0.00011 0.00017 0.00028 0.00271 D25 3.13291 0.00000 -0.00003 0.00002 -0.00001 3.13290 D26 -0.00827 0.00000 0.00002 0.00006 0.00008 -0.00819 D27 -3.12469 -0.00000 -0.00019 0.00015 -0.00005 -3.12474 D28 0.01382 -0.00000 0.00005 -0.00015 -0.00010 0.01372 D29 3.14147 -0.00000 0.00005 -0.00011 -0.00006 3.14141 D30 0.92697 0.00001 0.00039 0.00005 0.00044 0.92741 D31 3.04322 0.00000 0.00032 0.00003 0.00035 3.04357 D32 -1.12639 0.00000 0.00040 -0.00002 0.00038 -1.12601 D33 3.05531 0.00000 0.00029 0.00009 0.00038 3.05569 D34 -1.11163 -0.00000 0.00021 0.00008 0.00029 -1.11134 D35 1.00195 -0.00000 0.00029 0.00003 0.00032 1.00227 D36 -1.13955 0.00000 0.00036 0.00004 0.00040 -1.13915 D37 0.97670 0.00000 0.00028 0.00003 0.00031 0.97701 D38 3.09028 -0.00000 0.00036 -0.00002 0.00033 3.09061 D39 -1.05424 -0.00000 0.00010 -0.00003 0.00007 -1.05417 D40 1.07398 0.00000 0.00004 0.00010 0.00014 1.07412 D41 3.13846 -0.00000 0.00007 -0.00001 0.00005 3.13852 D42 3.11852 -0.00001 0.00014 -0.00003 0.00011 3.11863 D43 -1.03645 0.00000 0.00008 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-1.10109 D62 0.98944 -0.00000 0.00021 -0.00010 0.00011 0.98955 D63 2.36392 0.00000 -0.00078 0.00014 -0.00064 2.36328 D64 -0.80513 0.00000 -0.00055 0.00005 -0.00050 -0.80563 D65 -1.77030 -0.00000 -0.00088 0.00024 -0.00064 -1.77094 D66 1.34384 0.00000 -0.00064 0.00014 -0.00050 1.34334 D67 0.30310 0.00000 -0.00081 0.00021 -0.00060 0.30249 D68 -2.86595 0.00000 -0.00058 0.00011 -0.00047 -2.86641 D69 -0.01292 0.00000 -0.00009 0.00017 0.00008 -0.01284 D70 -3.13948 0.00000 -0.00009 0.00012 0.00003 -3.13945 D71 3.10436 0.00000 0.00013 -0.00004 0.00009 3.10445 D72 -0.02220 -0.00000 0.00013 -0.00008 0.00005 -0.02215 D73 2.87208 0.00001 0.00066 0.00050 0.00116 2.87325 D74 -0.27057 0.00001 0.00067 0.00048 0.00115 -0.26942 D75 -0.28531 0.00001 0.00066 0.00055 0.00121 -0.28410 D76 2.85522 0.00001 0.00067 0.00053 0.00120 2.85642 D77 3.13051 0.00000 0.00003 0.00006 0.00009 3.13060 D78 -0.02950 0.00000 0.00002 0.00013 0.00015 -0.02935 D79 -0.01002 0.00000 0.00002 0.00008 0.00009 -0.00993 D80 3.11315 0.00000 0.00001 0.00015 0.00016 3.11330 D81 -3.13365 -0.00000 -0.00001 -0.00007 -0.00008 -3.13372 D82 -0.00060 -0.00000 0.00004 -0.00013 -0.00009 -0.00069 D83 0.00690 -0.00000 0.00000 -0.00009 -0.00008 0.00682 D84 3.13995 -0.00000 0.00005 -0.00015 -0.00010 3.13985 D85 0.00630 -0.00000 -0.00003 -0.00001 -0.00004 0.00626 D86 3.13855 0.00000 -0.00003 0.00003 0.00000 3.13855 D87 -3.11711 -0.00000 -0.00002 -0.00008 -0.00010 -3.11721 D88 0.01515 -0.00000 -0.00002 -0.00004 -0.00006 0.01509 D89 3.13876 -0.00000 0.00001 -0.00001 -0.00000 3.13876 D90 0.00066 -0.00000 0.00002 -0.00005 -0.00003 0.00063 D91 0.00647 -0.00000 0.00001 -0.00005 -0.00004 0.00643 D92 -3.13163 -0.00000 0.00002 -0.00008 -0.00007 -3.13170 D93 3.14135 0.00000 0.00001 -0.00000 0.00001 3.14136 D94 0.00349 0.00000 -0.00001 0.00003 0.00002 0.00350 D95 -0.00373 0.00000 0.00000 0.00003 0.00004 -0.00369 D96 3.14159 0.00000 -0.00003 0.00007 0.00004 -3.14156 D97 -0.00011 0.00000 -0.00001 0.00003 0.00002 -0.00009 D98 -3.13312 0.00000 -0.00006 0.00009 0.00003 -3.13309 D99 3.13774 0.00000 0.00001 0.00000 0.00001 3.13776 D100 0.00473 0.00000 -0.00003 0.00006 0.00003 0.00476 D101 -3.12681 0.00000 0.00000 0.00003 0.00004 -3.12677 D102 0.01488 0.00000 0.00001 0.00006 0.00007 0.01495 D103 0.00036 0.00000 -0.00007 0.00008 0.00001 0.00038 D104 -3.14113 0.00000 -0.00006 0.00011 0.00005 -3.14109 D105 -0.01166 -0.00000 -0.00010 0.00008 -0.00001 -0.01168 D106 3.12697 -0.00000 0.00005 -0.00008 -0.00003 3.12694 D107 -3.13848 -0.00000 -0.00002 0.00004 0.00001 -3.13846 D108 0.00016 -0.00000 0.00012 -0.00013 -0.00001 0.00015 D109 3.14074 0.00000 0.00000 -0.00002 -0.00001 3.14073 D110 -0.00066 0.00000 -0.00003 0.00003 0.00000 -0.00065 D111 -0.00095 -0.00000 -0.00000 -0.00005 -0.00005 -0.00100 D112 3.14084 -0.00000 -0.00003 -0.00000 -0.00003 3.14080 D113 -3.14100 -0.00000 0.00005 -0.00005 -0.00000 -3.14100 D114 0.00055 0.00000 -0.00000 0.00003 0.00002 0.00057 D115 0.00040 -0.00000 0.00008 -0.00010 -0.00002 0.00038 D116 -3.14124 0.00000 0.00003 -0.00002 0.00001 -3.14124 D117 0.00013 0.00000 -0.00003 0.00005 0.00002 0.00015 D118 -3.14082 0.00000 -0.00003 0.00004 0.00001 -3.14081 D119 -3.14141 -0.00000 0.00002 -0.00003 -0.00001 -3.14142 D120 0.00082 0.00000 0.00002 -0.00003 -0.00001 0.00080 D121 3.13827 0.00000 0.00007 -0.00010 -0.00003 3.13824 D122 -0.00041 -0.00000 -0.00007 0.00007 -0.00001 -0.00042 D123 -0.00395 0.00000 0.00007 -0.00009 -0.00002 -0.00397 D124 3.14055 -0.00000 -0.00007 0.00007 0.00000 3.14056 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003434 0.000006 NO RMS Displacement 0.000628 0.000004 NO Predicted change in Energy=-4.501280D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.975851 6.694948 2 9 0 -1.994902 10.815008 2.800153 3 9 0 2.387187 9.360820 -0.035998 4 8 0 1.081164 8.426521 4.479474 5 7 0 1.111507 11.204139 5.090763 6 7 0 2.122281 10.931372 5.940755 7 7 0 2.690579 12.623790 4.553731 8 7 0 -0.489505 7.380720 6.490319 9 7 0 3.765255 4.212257 11.970611 10 6 0 3.042326 11.807402 5.579288 11 6 0 1.467370 12.210114 4.272747 12 6 0 -0.110551 10.433813 5.116229 13 6 0 -0.055221 9.193652 4.184171 14 6 0 -1.352707 8.342545 4.378822 15 6 0 -1.365610 7.118674 3.455873 16 6 0 -1.475832 7.893800 5.808220 17 6 0 -2.183945 7.276714 8.050171 18 6 0 -0.864577 7.031577 7.768990 19 6 0 2.980215 4.692297 11.260243 20 6 0 0.122980 6.437149 8.679317 21 6 0 -0.114242 6.362746 10.059484 22 6 0 0.816522 5.789059 10.909009 23 6 0 2.015076 5.282095 10.387350 24 6 0 2.267605 5.357776 9.011343 25 6 0 1.327070 5.930820 8.170545 26 6 0 0.069011 9.646771 2.734834 27 6 0 1.185495 9.289785 1.978287 28 6 0 1.300037 9.720372 0.665820 29 6 0 0.336136 10.506080 0.054448 30 6 0 -0.782433 10.869206 0.796884 31 6 0 -0.895062 10.438627 2.108431 32 1 0 3.999755 11.862253 6.080113 33 1 0 0.812565 12.606926 3.509408 34 1 0 0.898397 7.980016 5.329345 35 1 0 -2.211462 8.976798 4.142221 36 1 0 -2.733933 7.068977 8.956882 37 1 0 -1.027170 6.771528 10.479909 38 1 0 0.625674 5.738456 11.975503 39 1 0 3.195144 4.965290 8.608458 40 1 0 1.517087 5.983228 7.104371 41 1 0 1.958515 8.675878 2.423385 42 1 0 0.459720 10.823881 -0.974680 43 1 0 -1.569297 11.482012 0.371140 44 1 0 -0.941760 11.084223 4.839131 45 1 0 -0.251651 10.109437 6.148706 46 1 0 -0.484666 6.498727 3.637964 47 1 0 -2.260019 6.516752 3.635294 48 1 0 -1.365010 7.427078 2.407552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916332 0.000000 3 F 8.710001 5.418590 0.000000 4 O 4.634508 4.241129 4.792504 0.000000 5 N 5.441407 3.879187 5.595432 2.844249 0.000000 6 N 5.931193 5.179587 6.185336 3.081159 1.348537 7 N 7.626784 5.319818 5.639559 4.495864 2.190270 8 N 2.553733 5.260977 7.401957 2.757572 4.374989 9 N 9.342729 12.683573 13.136416 9.004526 10.161746 10 C 7.211601 5.837988 6.160065 4.060307 2.081020 11 C 6.590701 4.012753 5.246887 3.808867 1.344536 12 C 4.083974 3.010032 5.825414 2.419683 1.444810 13 C 4.031232 2.882128 4.878845 1.402521 2.495039 14 C 2.845473 3.002946 5.874890 2.437399 3.842906 15 C 3.712512 3.806424 5.594986 2.957182 5.049752 16 C 1.734673 4.225087 7.157510 2.930459 4.262324 17 C 1.713084 6.333874 9.519710 4.973216 5.919693 18 C 2.540632 6.346757 8.770244 4.068501 5.337422 19 C 8.183095 11.567736 12.237314 7.970549 9.162894 20 C 3.979665 7.629917 9.467375 4.744934 6.048065 21 C 4.695324 8.721090 10.824248 6.068334 7.044837 22 C 6.069295 9.945743 11.619709 6.954507 7.953747 23 C 6.759152 10.210710 11.199135 6.757411 7.996303 24 C 6.292434 9.302109 9.894091 5.600240 7.133545 25 C 4.977644 7.983226 8.957460 4.462398 6.110598 26 C 5.260850 2.372506 3.623978 2.357378 3.010414 27 C 6.418381 3.621698 2.346583 2.648027 3.654823 28 C 7.588138 4.075565 1.343027 4.033101 4.670891 29 C 7.835328 3.614978 2.350875 4.945754 5.143244 30 C 6.922427 2.342244 3.607688 4.795954 4.704953 31 C 5.602133 1.352698 4.066129 3.684546 3.675137 32 H 7.998919 6.913087 6.801790 4.783771 3.123124 33 H 6.772044 3.405273 5.058314 4.299878 2.134915 34 H 4.097158 4.775476 5.736725 0.977268 3.239954 35 H 2.843474 2.286277 6.225156 3.355284 4.111314 36 H 2.447840 7.244600 10.599543 6.036976 6.843526 37 H 4.419219 8.732977 11.355464 6.571857 7.298278 38 H 6.766048 10.808601 12.668883 7.976442 8.803940 39 H 7.118003 9.741262 9.731397 5.787706 7.459152 40 H 4.921648 7.362504 7.946702 3.612451 5.610439 41 H 6.555316 4.510803 2.588719 2.249317 3.771530 42 H 8.869026 4.502734 2.595535 5.990102 6.112203 43 H 7.364119 2.554631 4.507658 5.765360 5.434958 44 H 4.146979 2.310631 6.149706 3.359309 2.072101 45 H 3.494282 3.840516 6.765683 2.719364 2.043481 46 H 4.204346 4.648981 5.471482 2.622280 5.176803 47 H 3.462184 4.386656 6.569904 3.939971 5.954593 48 H 4.608820 3.468281 4.877426 3.357904 5.253470 6 7 8 9 10 6 N 0.000000 7 N 2.260769 0.000000 8 N 4.441912 6.430637 0.000000 9 N 9.176329 11.265830 7.627302 0.000000 10 C 1.320821 1.357197 5.735793 9.952781 0.000000 11 C 2.201441 1.321484 5.663041 11.335920 2.085596 12 C 2.431656 3.599824 3.369437 10.035546 3.470130 13 C 3.293444 4.409289 2.965408 10.001949 4.286354 14 C 4.606213 5.891333 2.475610 10.044305 5.723868 15 C 5.733820 6.925623 3.169241 10.357306 6.776648 16 C 4.710715 6.426938 1.304359 8.888071 5.981843 17 C 6.029076 8.036000 2.305447 7.755883 7.344815 18 C 5.241390 7.365451 1.377527 6.858391 6.547304 19 C 8.243728 10.390850 6.482187 1.162475 9.105044 20 C 5.629828 7.866863 2.461133 5.389706 6.853639 21 C 6.545098 8.796648 3.730420 4.829855 7.725306 22 C 7.268558 9.519201 4.874824 3.508323 8.341498 23 C 7.190134 9.401484 5.085667 2.591214 8.170210 24 C 6.365108 8.534880 4.248473 3.508907 7.346895 25 C 5.532616 7.728929 2.867981 4.831015 6.647626 26 C 4.017966 4.363903 4.421605 11.335595 4.647563 27 C 4.390163 4.473676 5.177701 11.501434 4.770055 28 C 5.474261 5.047701 6.526961 12.814637 5.615463 29 C 6.166020 5.501967 7.202082 13.905610 6.288144 30 C 5.907676 5.408722 6.683603 13.778556 6.195190 31 C 4.902434 4.859140 5.358751 12.559809 5.424335 32 H 2.100206 2.150284 6.356560 9.657918 1.081899 33 H 3.230214 2.148913 6.155846 12.279283 3.145707 34 H 3.253032 5.037671 1.906118 8.156059 4.394063 35 H 5.082953 6.123716 3.320567 10.941009 6.138385 36 H 6.899126 8.925750 3.349414 7.712512 8.199145 37 H 6.915726 9.120867 4.071490 5.633773 8.120155 38 H 8.100889 10.332200 5.833344 3.490884 9.142422 39 H 6.622825 8.680324 4.888502 3.492300 7.484232 40 H 5.119023 7.209710 2.521201 5.645430 6.210736 41 H 4.181623 4.545361 4.920385 10.692883 4.576113 42 H 7.113291 6.227337 8.275421 14.907068 7.112781 43 H 6.704593 6.078179 7.445193 14.691988 6.964032 44 H 3.259645 3.955452 4.080061 10.965305 4.116280 45 H 2.520789 4.186005 2.760284 9.209062 3.749348 46 H 5.634480 6.959684 2.985609 9.629266 6.662615 47 H 6.633896 7.915040 3.468764 10.540025 7.738537 48 H 6.076578 6.932510 4.175840 11.318426 6.976514 11 12 13 14 15 11 C 0.000000 12 C 2.521218 0.000000 13 C 3.380114 1.552351 0.000000 14 C 4.787711 2.541677 1.563887 0.000000 15 C 5.883521 3.914346 2.559897 1.532926 0.000000 16 C 5.445244 2.965554 2.518986 1.503233 2.479215 17 C 7.206905 4.782704 4.811661 3.912258 4.669286 18 C 6.669253 4.379601 4.263866 3.667444 4.342994 19 C 10.374554 8.959172 8.918905 8.913612 9.256441 20 C 7.385957 5.359427 5.276021 4.929750 5.474006 21 C 8.377323 6.403856 6.522026 6.141931 6.763507 22 C 9.257080 7.482614 7.587795 7.339563 7.879011 23 C 9.256662 7.670933 7.620095 7.537289 7.927637 24 C 8.369541 6.825958 6.588707 6.593615 6.867624 25 C 7.392026 5.627837 5.333665 5.232092 5.557846 26 C 3.300199 2.514502 1.523590 2.534755 2.994880 27 C 3.724557 3.582627 2.532695 3.619710 3.661301 28 C 4.385970 4.722806 3.806960 4.766743 4.653913 29 C 4.688014 5.081966 4.350889 5.121844 5.093147 30 C 4.352157 4.392918 3.848380 4.420352 4.634308 31 C 3.661081 3.108428 2.562028 3.123727 3.613738 32 H 3.130583 4.456919 5.211415 6.628090 7.627274 33 H 1.081164 2.855947 3.585916 4.860990 5.904932 34 H 4.397029 2.661675 1.921906 2.470301 3.062275 35 H 4.899508 2.735948 2.167524 1.093488 2.153872 36 H 8.125476 5.740633 5.870989 4.948575 5.668852 37 H 8.621474 6.559085 6.815255 6.308513 7.040749 38 H 10.095705 8.344942 8.550255 8.270722 8.857444 39 H 8.618067 7.282035 6.929519 7.069556 7.210178 40 H 6.840664 5.139030 4.615902 4.607680 4.786514 41 H 4.018979 3.823975 2.724627 3.859927 3.813230 42 H 5.520190 6.129970 5.434754 6.172674 6.057242 43 H 4.997401 5.073709 4.697682 5.095555 5.347503 44 H 2.718883 1.091203 2.188420 2.810260 4.221213 45 H 3.299561 1.091393 2.176384 2.732530 4.175754 46 H 6.069048 4.220205 2.783054 2.168417 1.092499 47 H 6.834775 4.707096 3.511153 2.170155 1.092919 48 H 5.863341 4.236868 2.827137 2.173508 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430754 0.000000 18 C 2.227483 1.371090 0.000000 19 C 7.735020 6.606991 5.695920 0.000000 20 C 3.594611 2.534284 1.468778 4.227231 0.000000 21 C 4.719248 3.025945 2.501339 3.715897 1.402381 22 C 5.975188 4.403280 3.772222 2.451086 2.423334 23 C 6.322648 5.203142 4.267189 1.428740 2.798492 24 C 5.541186 4.941910 3.762395 2.451168 2.423779 25 C 4.158140 3.762067 2.485202 3.716593 1.401803 26 C 3.860719 6.240657 5.749222 10.281270 6.755846 27 C 4.868247 7.230032 6.544811 10.512499 7.360046 28 C 6.122589 8.522807 7.897480 11.846786 8.739630 29 C 6.573669 8.983941 8.545644 12.898103 9.538867 30 C 5.869185 8.214646 7.958920 12.719812 9.088215 31 C 4.527900 6.852969 6.606878 11.480145 7.760462 32 H 6.767909 7.946474 7.060415 8.904014 7.156604 33 H 5.721438 7.616349 7.213970 11.287847 8.078962 34 H 2.423575 4.171135 3.155865 7.093562 3.768822 35 H 2.118865 4.261821 4.330293 9.796770 5.699532 36 H 3.489588 1.080632 2.215169 6.603451 2.939081 37 H 4.825503 2.738059 2.728213 4.581622 2.162588 38 H 6.862742 5.066402 4.646263 2.673931 3.406717 39 H 6.183488 5.881239 4.632018 2.674450 3.407284 40 H 3.779928 4.033024 2.685718 4.591135 2.151751 41 H 4.885028 7.125894 6.264908 9.746941 6.893314 42 H 7.638028 10.050836 9.622219 13.915551 10.609263 43 H 6.515047 8.776665 8.662055 13.615097 9.866116 44 H 3.376858 5.133316 5.001397 9.872654 6.121764 45 H 2.554133 3.920925 3.531886 8.119001 4.475492 46 H 2.763811 4.791700 4.182540 8.565496 5.078214 47 H 2.689390 4.480454 4.393148 9.430193 5.579174 48 H 3.434334 5.703719 5.399247 10.233775 6.521434 21 22 23 24 25 21 C 0.000000 22 C 1.384605 0.000000 23 C 2.410249 1.402025 0.000000 24 C 2.789581 2.427506 1.401032 0.000000 25 C 2.414960 2.789255 2.410067 1.385615 0.000000 26 C 8.029253 9.069611 9.022115 7.913524 6.703578 27 C 8.692676 9.599428 9.352119 8.129916 7.046045 28 C 10.075453 10.982346 10.710636 9.466583 8.407278 29 C 10.838394 11.844938 11.699475 10.510070 9.369417 30 C 10.322326 11.428894 11.446349 10.351615 9.121871 31 C 8.968931 10.099414 10.178370 9.136066 7.874478 32 H 7.937565 8.386590 8.111086 7.341708 6.833377 33 H 9.096826 10.061680 10.119548 9.216214 8.158511 34 H 5.100511 5.994968 5.840305 4.723133 3.529218 35 H 6.800411 8.069683 8.397386 7.541069 6.166570 36 H 2.928698 4.249084 5.271837 5.286450 4.290160 37 H 1.085034 2.132738 3.388546 3.874394 3.403293 38 H 2.146706 1.084617 2.158920 3.409853 3.873844 39 H 3.874325 3.410128 2.158097 1.084754 2.147957 40 H 3.396757 3.873469 3.393748 2.142664 1.084241 41 H 8.243598 9.035690 8.657118 7.382854 6.400306 42 H 11.915701 12.911189 12.736806 11.526813 10.408145 43 H 11.053872 12.212638 12.313048 11.264156 10.001769 44 H 7.087258 8.244619 8.555133 7.778148 6.542436 45 H 5.417634 6.516682 6.812296 6.092588 4.903165 46 H 6.433632 7.420567 7.299528 6.144100 4.914183 47 H 6.774828 7.931051 8.086475 7.123518 5.811972 48 H 7.826192 8.928435 8.927659 7.815879 6.534383 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408663 1.386035 0.000000 29 C 2.827408 2.429391 1.385720 0.000000 30 C 2.444372 2.786220 2.381948 1.390779 0.000000 31 C 1.396013 2.380229 2.723137 2.395672 1.385006 32 H 5.616938 5.600234 6.417997 7.181222 7.194996 33 H 3.148866 3.672442 4.081153 4.071521 3.594646 34 H 3.193343 3.609364 4.993858 5.875515 5.631679 35 H 2.762275 4.039789 4.996888 5.053597 4.100563 36 H 7.294889 8.306305 9.593983 10.024586 9.210628 37 H 8.333956 9.138659 10.508469 11.157765 10.517216 38 H 10.048620 10.624014 12.009136 12.842337 12.380181 39 H 8.135627 8.166953 9.449218 10.585148 10.568729 40 H 5.883139 6.109011 7.447704 8.458856 8.303311 41 H 2.147058 1.082845 2.147928 3.404940 3.868978 42 H 3.911360 3.405908 2.148280 1.084147 2.164125 43 H 3.411629 3.870098 3.379836 2.164119 1.084410 44 H 2.741531 3.991197 4.929733 4.986026 4.051096 45 H 3.459972 4.486604 5.711492 6.135373 5.431481 46 H 3.321503 3.651571 4.732632 5.438215 5.221254 47 H 4.004027 4.723024 5.635154 5.956276 5.402193 48 H 2.662812 3.187323 3.923685 4.232168 3.844723 31 32 33 34 35 31 C 0.000000 32 H 6.462213 0.000000 33 H 3.095197 4.161879 0.000000 34 H 4.431201 5.025320 4.972709 0.000000 35 H 2.829515 7.117618 4.766867 3.474775 0.000000 36 H 7.850941 8.751791 8.539409 5.213716 5.205163 37 H 9.140389 8.399027 9.274933 5.629970 6.814107 38 H 11.034643 9.145542 10.903466 7.019287 8.938485 39 H 9.430670 7.389724 9.490605 5.011607 8.079038 40 H 7.115368 6.463411 7.569246 2.742382 5.624755 41 H 3.368884 5.262253 4.236247 3.170596 4.520361 42 H 3.389606 7.961166 4.838470 6.929699 6.060496 43 H 2.135750 7.984441 4.097246 6.552655 4.572694 44 H 2.806367 5.154021 2.676647 3.641784 2.557160 45 H 4.104408 4.599078 3.786278 2.555073 3.024849 46 H 4.246258 7.405506 6.245753 2.639668 3.062179 47 H 4.424423 8.586984 6.822525 3.871245 2.512202 48 H 3.062638 7.870145 5.725971 3.737061 2.475316 36 37 38 39 40 36 H 0.000000 37 H 2.306756 0.000000 38 H 4.708431 2.456814 0.000000 39 H 6.300861 4.959109 4.305456 0.000000 40 H 4.762543 4.299874 4.958070 2.472721 0.000000 41 H 8.202913 8.800480 10.082057 7.317981 5.418197 42 H 11.087590 12.240916 13.913890 11.560370 9.477395 43 H 9.723489 11.165562 13.132692 11.533472 9.224901 44 H 6.024115 7.101057 9.053281 8.292355 6.098967 45 H 4.826175 5.522896 7.336671 6.662809 4.589916 46 H 5.803040 6.868839 8.445438 6.371675 4.035930 47 H 5.371112 6.959424 8.859574 7.543089 5.156130 48 H 6.700441 8.105975 9.917659 8.081252 5.696604 41 42 43 44 45 41 H 0.000000 42 H 4.290355 0.000000 43 H 4.952934 2.522158 0.000000 44 H 4.477449 5.986010 4.529347 0.000000 45 H 4.562669 7.194381 6.082798 1.772413 0.000000 46 H 3.490605 6.393380 6.056542 4.762196 4.404015 47 H 4.891481 6.870241 5.982108 4.903961 4.822672 48 H 3.550432 5.129074 4.542158 4.412078 4.736122 46 47 48 46 H 0.000000 47 H 1.775447 0.000000 48 H 1.775037 1.771182 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303358 0.0724252 0.0656472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9384495986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.001079 0.000067 0.000134 Rot= 1.000000 0.000004 -0.000012 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3104 758. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133193 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011148 -0.000007360 0.000002488 2 9 0.000003809 -0.000004728 0.000002318 3 9 -0.000001757 0.000000923 -0.000000402 4 8 0.000013618 0.000005174 -0.000027173 5 7 0.000002486 -0.000003678 0.000003060 6 7 0.000005923 -0.000014191 -0.000002597 7 7 0.000008634 -0.000017290 -0.000019871 8 7 0.000002941 -0.000006616 -0.000000887 9 7 -0.000005968 -0.000004732 -0.000005435 10 6 -0.000017628 0.000018452 0.000013895 11 6 -0.000001028 0.000010988 0.000009593 12 6 0.000002458 0.000003316 -0.000006551 13 6 0.000005675 0.000001372 0.000005267 14 6 0.000004969 -0.000005696 -0.000004039 15 6 -0.000005742 0.000002272 0.000003254 16 6 -0.000025998 0.000008626 0.000001005 17 6 -0.000000091 0.000010401 -0.000004598 18 6 0.000002991 -0.000006348 0.000010179 19 6 0.000007037 0.000006454 0.000005598 20 6 0.000002006 0.000002134 -0.000010620 21 6 -0.000000173 -0.000004839 0.000002831 22 6 -0.000006279 0.000003066 -0.000002702 23 6 0.000002428 -0.000008274 -0.000003097 24 6 -0.000004448 -0.000000059 -0.000001777 25 6 0.000001820 0.000005423 0.000001878 26 6 -0.000000190 0.000000844 0.000000012 27 6 0.000002157 -0.000001896 0.000001744 28 6 -0.000000103 0.000002669 -0.000003701 29 6 0.000004072 -0.000001271 -0.000001070 30 6 -0.000000013 -0.000000497 0.000006804 31 6 -0.000006700 0.000009264 -0.000001307 32 1 0.000000397 -0.000001819 -0.000000579 33 1 0.000001693 0.000000395 -0.000000059 34 1 -0.000008014 -0.000006227 0.000022154 35 1 -0.000001227 0.000007813 -0.000001045 36 1 -0.000003318 0.000001926 -0.000001482 37 1 0.000001087 -0.000004132 0.000002596 38 1 -0.000000896 -0.000001862 0.000000673 39 1 0.000000867 -0.000001586 -0.000002019 40 1 0.000002480 -0.000004573 0.000001127 41 1 -0.000001959 0.000000636 0.000002308 42 1 0.000000056 0.000000962 0.000000795 43 1 -0.000000118 0.000001338 0.000000403 44 1 -0.000002275 0.000001542 0.000003408 45 1 0.000000853 -0.000002685 -0.000000245 46 1 0.000001544 0.000002281 0.000000518 47 1 0.000001274 0.000001234 -0.000001179 48 1 -0.000000497 0.000000857 -0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027173 RMS 0.000006565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023662 RMS 0.000003574 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= -4.64D-08 DEPred=-4.50D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.14D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00146 0.00319 0.00337 0.00510 0.00776 Eigenvalues --- 0.00942 0.00960 0.01311 0.01604 0.01627 Eigenvalues --- 0.01802 0.01885 0.02047 0.02073 0.02078 Eigenvalues --- 0.02139 0.02147 0.02179 0.02182 0.02185 Eigenvalues --- 0.02193 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02276 0.02285 Eigenvalues --- 0.02452 0.02494 0.02518 0.03128 0.04201 Eigenvalues --- 0.04621 0.04852 0.05193 0.05328 0.05525 Eigenvalues --- 0.05604 0.05811 0.05947 0.06145 0.06677 Eigenvalues --- 0.07019 0.08398 0.08571 0.09643 0.12751 Eigenvalues --- 0.15523 0.15683 0.15903 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16021 0.16034 0.16363 0.16878 0.18373 Eigenvalues --- 0.18954 0.19348 0.21158 0.22037 0.22384 Eigenvalues --- 0.22477 0.22892 0.23331 0.23443 0.23828 Eigenvalues --- 0.23959 0.24645 0.24697 0.24959 0.24986 Eigenvalues --- 0.25029 0.25153 0.25454 0.25859 0.26794 Eigenvalues --- 0.27728 0.28293 0.29331 0.30244 0.30795 Eigenvalues --- 0.31264 0.33309 0.34120 0.34466 0.34527 Eigenvalues --- 0.34554 0.34597 0.34717 0.34830 0.35323 Eigenvalues --- 0.35419 0.35452 0.35481 0.35493 0.35520 Eigenvalues --- 0.35668 0.35833 0.35941 0.36028 0.36394 Eigenvalues --- 0.39836 0.40272 0.41021 0.41738 0.42461 Eigenvalues --- 0.43047 0.43691 0.45506 0.46569 0.46748 Eigenvalues --- 0.46776 0.46943 0.47045 0.47520 0.47772 Eigenvalues --- 0.47955 0.48175 0.50071 0.51317 0.52362 Eigenvalues --- 0.52678 0.54214 0.54582 0.57065 0.60000 Eigenvalues --- 0.63678 0.67949 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.97166869D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89402 -0.63556 -0.30009 -0.05112 0.08112 RFO-DIIS coefs: 0.01163 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068472 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27806 -0.00001 0.00002 -0.00000 0.00002 3.27808 R2 3.23726 -0.00000 -0.00004 0.00001 -0.00004 3.23722 R3 2.55623 -0.00000 -0.00004 0.00001 -0.00003 2.55620 R4 2.53795 -0.00000 0.00005 -0.00002 0.00003 2.53798 R5 2.65038 0.00000 0.00008 -0.00005 0.00003 2.65041 R6 1.84677 0.00002 0.00013 -0.00008 0.00005 1.84682 R7 2.54837 -0.00000 0.00005 -0.00002 0.00003 2.54839 R8 2.54080 0.00000 -0.00007 0.00004 -0.00003 2.54078 R9 2.73029 -0.00001 0.00003 -0.00003 -0.00000 2.73029 R10 2.49599 -0.00000 -0.00001 -0.00000 -0.00001 2.49598 R11 2.56473 0.00000 0.00001 -0.00000 0.00001 2.56474 R12 2.49724 -0.00001 0.00005 -0.00004 0.00001 2.49725 R13 2.46488 0.00001 -0.00004 0.00001 -0.00003 2.46485 R14 2.60315 0.00000 0.00002 0.00001 0.00003 2.60318 R15 2.19676 -0.00001 -0.00000 -0.00000 -0.00001 2.19675 R16 2.04449 -0.00000 0.00001 -0.00001 -0.00000 2.04449 R17 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04311 R18 2.93352 -0.00000 -0.00003 -0.00001 -0.00005 2.93347 R19 2.06207 0.00000 0.00001 0.00000 0.00001 2.06209 R20 2.06243 0.00000 0.00001 -0.00000 0.00001 2.06244 R21 2.95532 0.00000 0.00009 -0.00006 0.00004 2.95536 R22 2.87917 -0.00000 -0.00003 -0.00002 -0.00006 2.87911 R23 2.89681 -0.00000 -0.00004 -0.00001 -0.00005 2.89677 R24 2.84070 0.00000 -0.00002 0.00002 -0.00000 2.84069 R25 2.06639 0.00001 -0.00001 0.00002 0.00001 2.06640 R26 2.06452 0.00000 -0.00002 0.00001 -0.00001 2.06451 R27 2.06532 -0.00000 0.00002 -0.00002 0.00001 2.06532 R28 2.06499 0.00000 -0.00001 0.00001 0.00000 2.06499 R29 2.59098 0.00000 0.00001 0.00001 0.00001 2.59099 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77559 0.00000 -0.00003 0.00002 -0.00001 2.77558 R32 2.69993 0.00000 0.00002 -0.00001 0.00001 2.69994 R33 2.65012 0.00001 -0.00003 0.00003 -0.00000 2.65011 R34 2.64902 0.00000 -0.00003 0.00003 -0.00000 2.64902 R35 2.61652 -0.00000 0.00002 -0.00002 -0.00000 2.61652 R36 2.05042 -0.00000 -0.00000 -0.00000 -0.00001 2.05041 R37 2.64944 0.00000 -0.00005 0.00003 -0.00002 2.64943 R38 2.04963 0.00000 -0.00001 0.00001 -0.00000 2.04963 R39 2.64757 -0.00000 -0.00001 0.00001 -0.00001 2.64756 R40 2.61843 -0.00000 0.00001 -0.00001 -0.00000 2.61843 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04989 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R43 2.63638 -0.00000 0.00001 -0.00000 0.00001 2.63639 R44 2.63808 -0.00000 0.00002 -0.00003 -0.00000 2.63808 R45 2.61923 0.00000 -0.00003 0.00002 -0.00001 2.61921 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61863 -0.00000 -0.00001 0.00001 -0.00001 2.61863 R48 2.62819 0.00000 -0.00000 0.00001 0.00000 2.62820 R49 2.04874 -0.00000 -0.00001 0.00000 -0.00000 2.04874 R50 2.61728 -0.00000 0.00002 -0.00002 0.00001 2.61729 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56488 0.00000 -0.00002 0.00002 -0.00000 1.56487 A2 1.85613 -0.00001 0.00006 -0.00013 -0.00007 1.85606 A3 1.91392 0.00000 -0.00003 0.00004 0.00001 1.91394 A4 2.11183 0.00000 0.00002 -0.00004 -0.00002 2.11181 A5 2.25687 -0.00000 -0.00000 -0.00000 -0.00000 2.25687 A6 1.78795 -0.00001 0.00005 -0.00007 -0.00003 1.78792 A7 1.78469 -0.00000 0.00001 -0.00003 -0.00002 1.78467 A8 1.95975 0.00000 0.00002 0.00001 0.00003 1.95977 A9 2.01001 0.00001 -0.00005 0.00007 0.00003 2.01003 A10 2.12160 -0.00000 0.00006 -0.00005 0.00001 2.12161 A11 2.15155 -0.00000 -0.00001 -0.00002 -0.00003 2.15152 A12 1.92820 0.00000 0.00002 -0.00001 0.00001 1.92821 A13 2.14582 0.00000 -0.00003 0.00003 -0.00000 2.14582 A14 2.20910 -0.00000 0.00001 -0.00002 -0.00001 2.20910 A15 1.96623 -0.00001 0.00007 -0.00006 0.00000 1.96624 A16 1.89867 0.00000 -0.00007 0.00004 -0.00003 1.89864 A17 1.85927 0.00000 -0.00006 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-0.00000 -0.00000 0.00000 -0.00000 0.00038 D116 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D117 0.00015 0.00000 0.00001 -0.00001 0.00001 0.00016 D118 -3.14081 0.00000 -0.00002 0.00003 0.00001 -3.14080 D119 -3.14142 -0.00000 0.00001 -0.00001 -0.00000 -3.14142 D120 0.00080 0.00000 -0.00002 0.00002 -0.00000 0.00080 D121 3.13824 0.00000 -0.00009 0.00009 0.00000 3.13825 D122 -0.00042 -0.00000 -0.00003 0.00001 -0.00002 -0.00044 D123 -0.00397 0.00000 -0.00006 0.00006 0.00000 -0.00397 D124 3.14056 -0.00000 -0.00000 -0.00002 -0.00002 3.14053 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004202 0.000006 NO RMS Displacement 0.000685 0.000004 NO Predicted change in Energy=-2.953357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964274 7.976721 6.695307 2 9 0 -1.994774 10.815023 2.800305 3 9 0 2.387200 9.360725 -0.035971 4 8 0 1.081220 8.426432 4.479508 5 7 0 1.111467 11.204308 5.090474 6 7 0 2.122443 10.931774 5.940323 7 7 0 2.690430 12.623762 4.552617 8 7 0 -0.489572 7.380589 6.490426 9 7 0 3.765019 4.211589 11.970549 10 6 0 3.042324 11.807810 5.578478 11 6 0 1.467139 12.210021 4.272076 12 6 0 -0.110456 10.433779 5.116248 13 6 0 -0.055148 9.193628 4.184220 14 6 0 -1.352652 8.342525 4.378932 15 6 0 -1.365517 7.118613 3.456077 16 6 0 -1.475769 7.893956 5.808383 17 6 0 -2.183822 7.277528 8.050525 18 6 0 -0.864587 7.031786 7.769222 19 6 0 2.980100 4.691899 11.260236 20 6 0 0.122892 6.437130 8.679474 21 6 0 -0.114809 6.361544 10.059492 22 6 0 0.815939 5.787737 10.908952 23 6 0 2.014959 5.281791 10.387398 24 6 0 2.267934 5.358574 9.011538 25 6 0 1.327417 5.931741 8.170804 26 6 0 0.069075 9.646715 2.734905 27 6 0 1.185541 9.289698 1.978340 28 6 0 1.300067 9.720307 0.665887 29 6 0 0.336196 10.506064 0.054536 30 6 0 -0.782347 10.869221 0.796998 31 6 0 -0.894977 10.438632 2.108546 32 1 0 3.999860 11.862855 6.079078 33 1 0 0.812155 12.606602 3.508766 34 1 0 0.898350 7.979889 5.329369 35 1 0 -2.211402 8.976769 4.142268 36 1 0 -2.733770 7.070254 8.957365 37 1 0 -1.028136 6.769427 10.479918 38 1 0 0.624689 5.736232 11.975331 39 1 0 3.195817 4.966848 8.608707 40 1 0 1.517804 5.984961 7.104739 41 1 0 1.958544 8.675742 2.423398 42 1 0 0.459771 10.823871 -0.974589 43 1 0 -1.569196 11.482060 0.371272 44 1 0 -0.941822 11.084066 4.839303 45 1 0 -0.251263 10.109444 6.148782 46 1 0 -0.484598 6.498658 3.638235 47 1 0 -2.259957 6.516720 3.635469 48 1 0 -1.364861 7.426988 2.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915987 0.000000 3 F 8.709985 5.418592 0.000000 4 O 4.634439 4.241088 4.792497 0.000000 5 N 5.440999 3.878808 5.595242 2.844431 0.000000 6 N 5.931023 5.179269 6.185013 3.081374 1.348551 7 N 7.626388 5.319142 5.638661 4.495830 2.190266 8 N 2.553723 5.260985 7.402068 2.757710 4.375387 9 N 9.342794 12.683609 13.136533 9.004631 10.162425 10 C 7.211365 5.837485 6.159501 4.060467 2.081003 11 C 6.590167 4.012103 5.246358 3.808873 1.344521 12 C 4.083484 3.009916 5.825384 2.419706 1.444810 13 C 4.031059 2.882065 4.878831 1.402539 2.495019 14 C 2.845476 3.002937 5.874911 2.437393 3.842912 15 C 3.712813 3.806502 5.595029 2.957080 5.049714 16 C 1.734685 4.224990 7.157542 2.930466 4.262348 17 C 1.713065 6.333595 9.519735 4.973192 5.919496 18 C 2.540646 6.346680 8.770354 4.068590 5.337642 19 C 8.183167 11.567734 12.237391 7.970618 9.163471 20 C 3.979681 7.629882 9.467495 4.745043 6.048486 21 C 4.695316 8.721442 10.824671 6.068812 7.046081 22 C 6.069305 9.946048 11.620087 6.954914 7.954951 23 C 6.759212 10.210710 11.199235 6.757500 7.996868 24 C 6.292506 9.301771 9.893879 5.599941 7.133355 25 C 4.977716 7.982836 8.957244 4.462036 6.110240 26 C 5.260691 2.372487 3.623982 2.357365 3.010214 27 C 6.418306 3.621691 2.346588 2.648009 3.654668 28 C 7.588057 4.075552 1.343041 4.033077 4.670632 29 C 7.835210 3.614986 2.350875 4.945736 5.142885 30 C 6.922240 2.342254 3.607690 4.795933 4.704546 31 C 5.601907 1.352684 4.066143 3.684530 3.674775 32 H 7.998809 6.912593 6.801114 4.783941 3.123113 33 H 6.771355 3.404486 5.057830 4.299832 2.134904 34 H 4.097031 4.775387 5.736745 0.977295 3.240273 35 H 2.843399 2.286257 6.225130 3.355288 4.111263 36 H 2.447800 7.244226 10.599560 6.036934 6.843179 37 H 4.419217 8.733711 11.356199 6.572669 7.300149 38 H 6.766026 10.809108 12.669442 7.977027 8.805569 39 H 7.118087 9.740684 9.730902 5.787100 7.458443 40 H 4.921765 7.361784 7.946154 3.611541 5.609274 41 H 6.555301 4.510799 2.588714 2.249320 3.771535 42 H 8.868915 4.502743 2.595532 5.990083 6.111828 43 H 7.363903 2.554654 4.507658 5.765342 5.434517 44 H 4.146161 2.310542 6.149844 3.359341 2.072087 45 H 3.493941 3.840569 6.765592 2.719286 2.043471 46 H 4.204659 4.649061 5.471602 2.622182 5.176830 47 H 3.462697 4.386711 6.569924 3.939906 5.954580 48 H 4.609066 3.468382 4.877403 3.357736 5.253320 6 7 8 9 10 6 N 0.000000 7 N 2.260788 0.000000 8 N 4.442539 6.431048 0.000000 9 N 9.177285 11.266992 7.627310 0.000000 10 C 1.320815 1.357202 5.736395 9.954066 0.000000 11 C 2.201452 1.321487 5.663321 11.336739 2.085586 12 C 2.431654 3.599815 3.369579 10.035756 3.470107 13 C 3.293471 4.409052 2.965539 10.002065 4.286285 14 C 4.606348 5.891151 2.475608 10.044294 5.723891 15 C 5.733895 6.925300 3.169098 10.357095 6.776594 16 C 4.710932 6.426915 1.304344 8.888081 5.981996 17 C 6.029128 8.035914 2.305431 7.755984 7.344868 18 C 5.241863 7.365792 1.377541 6.858419 6.547803 19 C 8.244579 10.391848 6.482188 1.162472 9.106175 20 C 5.630539 7.867504 2.461130 5.389740 6.854449 21 C 6.546744 8.798319 3.730568 4.829857 7.727147 22 C 7.270168 9.520921 4.874926 3.508320 8.343382 23 C 7.190990 9.402418 5.085668 2.591218 8.171298 24 C 6.365068 8.534837 4.248340 3.508929 7.346988 25 C 5.532399 7.728663 2.867801 4.831034 6.647500 26 C 4.017762 4.363301 4.421691 11.335684 4.647199 27 C 4.389933 4.472984 5.177801 11.501528 4.769647 28 C 5.473905 5.046765 6.527047 12.814732 5.614863 29 C 6.165582 5.500891 7.202164 13.905704 6.287417 30 C 5.907242 5.407705 6.683666 13.778637 6.194482 31 C 4.902094 4.858335 5.358810 12.559885 5.423782 32 H 2.100204 2.150272 6.357272 9.659526 1.081898 33 H 3.230228 2.148915 6.155972 12.279960 3.145700 34 H 3.253505 5.037902 1.906185 8.156172 4.394504 35 H 5.083037 6.123471 3.320592 10.941048 6.138333 36 H 6.899036 8.925537 3.349406 7.712684 8.199060 37 H 6.918035 9.123260 4.071808 5.633725 8.122689 38 H 8.102977 10.334507 5.833495 3.490879 9.144876 39 H 6.622140 8.679609 4.888287 3.492333 7.483623 40 H 5.117853 7.208472 2.520857 5.645434 6.209606 41 H 4.181543 4.544898 4.920509 10.692994 4.575911 42 H 7.112815 6.226192 8.275500 14.907164 7.111991 43 H 6.704129 6.077133 7.445247 14.692067 6.963277 44 H 3.259626 3.955516 4.080009 10.965399 4.116262 45 H 2.520747 4.186060 2.760464 9.209136 3.749322 46 H 5.634607 6.959440 2.985435 9.628987 6.662644 47 H 6.634040 7.914762 3.468618 10.539806 7.738547 48 H 6.076504 6.931978 4.175709 11.318199 6.976275 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379897 1.552325 0.000000 14 C 4.787500 2.541659 1.563907 0.000000 15 C 5.883216 3.914291 2.559873 1.532902 0.000000 16 C 5.445123 2.965440 2.518972 1.503231 2.479245 17 C 7.206641 4.782337 4.811549 3.912245 4.669457 18 C 6.669415 4.379560 4.263918 3.667467 4.343004 19 C 10.375239 8.959314 8.918985 8.913594 9.256253 20 C 7.386368 5.359499 5.276105 4.929749 5.473907 21 C 8.378629 6.404590 6.522506 6.142093 6.763321 22 C 9.258397 7.483270 7.588208 7.339679 7.878789 23 C 9.257302 7.671075 7.620185 7.537278 7.927468 24 C 8.369355 6.825521 6.588425 6.593455 6.867521 25 C 7.391644 5.627268 5.333315 5.231916 5.557806 26 C 3.299700 2.514458 1.523560 2.534767 2.994903 27 C 3.724085 3.582597 2.532676 3.619724 3.661313 28 C 4.385338 4.722747 3.806924 4.766750 4.653957 29 C 4.687232 5.081895 4.350854 5.121866 5.093244 30 C 4.351333 4.392831 3.848338 4.420372 4.634420 31 C 3.660365 3.108338 2.561985 3.123744 3.613831 32 H 3.130568 4.456904 5.211367 6.628167 7.627269 33 H 1.081167 2.855935 3.585644 4.860650 5.904494 34 H 4.397205 2.661708 1.921896 2.470191 3.062044 35 H 4.899228 2.735962 2.167538 1.093493 2.153863 36 H 8.125071 5.740145 5.870831 4.948557 5.669094 37 H 8.623443 6.560379 6.816104 6.308881 7.040604 38 H 10.097515 8.345921 8.550858 8.270908 8.857177 39 H 8.617323 7.281212 6.928962 7.069283 7.210094 40 H 6.839439 5.137832 4.615101 4.607348 4.786590 41 H 4.018733 3.823990 2.724638 3.859943 3.813195 42 H 5.519393 6.129897 5.434717 6.172693 6.057344 43 H 4.996552 5.073620 4.697642 5.095577 5.347633 44 H 2.718936 1.091211 2.188397 2.810119 4.221096 45 H 3.299599 1.091396 2.176392 2.732659 4.175799 46 H 6.068830 4.220153 2.783054 2.168409 1.092494 47 H 6.834485 4.707060 3.511146 2.170139 1.092922 48 H 5.862879 4.236780 2.827051 2.173459 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430745 0.000000 18 C 2.227503 1.371095 0.000000 19 C 7.735027 6.607104 5.695952 0.000000 20 C 3.594610 2.534320 1.468771 4.227269 0.000000 21 C 4.719367 3.025854 2.501345 3.715907 1.402378 22 C 5.975273 4.403254 3.772231 2.451093 2.423344 23 C 6.322655 5.203240 4.267214 1.428746 2.798523 24 C 5.541090 4.942071 3.762403 2.451179 2.423790 25 C 4.158025 3.762235 2.485206 3.716605 1.401800 26 C 3.860696 6.240546 5.749255 10.281320 6.755904 27 C 4.868254 7.229998 6.544884 10.512554 7.360134 28 C 6.122589 8.522766 7.897547 11.846840 8.739712 29 C 6.573666 8.983862 8.545693 12.898157 9.538935 30 C 5.869158 8.214502 7.958931 12.719853 9.088251 31 C 4.527857 6.852795 6.606873 11.480182 7.760487 32 H 6.768157 7.946682 7.061066 8.905443 7.157613 33 H 5.721177 7.615936 7.213981 11.288391 8.079213 34 H 2.423485 4.171065 3.155904 7.093641 3.768905 35 H 2.118863 4.261766 4.330319 9.796799 5.699556 36 H 3.489576 1.080632 2.215177 6.603642 2.939147 37 H 4.825783 2.737833 2.728270 4.581591 2.162611 38 H 6.862867 5.066303 4.646262 2.673940 3.406718 39 H 6.183324 5.881439 4.632017 2.674460 3.407287 40 H 3.779720 4.033272 2.685734 4.591129 2.151750 41 H 4.885061 7.125921 6.265022 9.747014 6.893438 42 H 7.638025 10.050762 9.622270 13.915606 10.609332 43 H 6.515013 8.776490 8.662048 13.615135 9.866139 44 H 3.376539 5.132664 5.001137 9.872672 6.121645 45 H 2.554148 3.920607 3.531851 8.119019 4.475521 46 H 2.763842 4.791900 4.182544 8.565245 5.078083 47 H 2.689476 4.480774 4.393206 9.430017 5.579094 48 H 3.434338 5.703855 5.399246 10.233569 6.521333 21 22 23 24 25 21 C 0.000000 22 C 1.384604 0.000000 23 C 2.410250 1.402016 0.000000 24 C 2.789556 2.427478 1.401029 0.000000 25 C 2.414931 2.789229 2.410070 1.385614 0.000000 26 C 8.029679 9.069981 9.022177 7.913234 6.703243 27 C 8.693102 9.599800 9.352193 8.129649 7.045752 28 C 10.075862 10.982708 10.710708 9.466329 8.407007 29 C 10.838801 11.845299 11.699543 10.509812 9.369139 30 C 10.322720 11.429243 11.446400 10.351334 9.121559 31 C 8.969328 10.099762 10.178414 9.135769 7.874139 32 H 7.939686 8.388807 8.112450 7.341972 6.833402 33 H 9.097913 10.062786 10.120038 9.215948 8.158055 34 H 5.100941 5.995337 5.840394 4.722862 3.528847 35 H 6.800636 8.069865 8.397419 7.540927 6.166404 36 H 2.928465 4.248997 5.272003 5.286759 4.290470 37 H 1.085031 2.132697 3.388517 3.874368 3.403286 38 H 2.146697 1.084617 2.158911 3.409831 3.873819 39 H 3.874300 3.410103 2.158091 1.084753 2.147951 40 H 3.396735 3.873441 3.393738 2.142647 1.084239 41 H 8.244043 9.036080 8.657216 7.382609 6.400043 42 H 11.916101 12.911547 12.736876 11.526564 10.407880 43 H 11.054254 12.212980 12.313094 11.263874 10.001456 44 H 7.087774 8.245087 8.555133 7.777618 6.541774 45 H 5.418397 6.517307 6.812332 6.092003 4.902449 46 H 6.433358 7.420252 7.299299 6.143990 4.914162 47 H 6.774497 7.930706 8.086315 7.123567 5.812118 48 H 7.826046 8.928242 8.927478 7.815727 6.534290 26 27 28 29 30 26 C 0.000000 27 C 1.395116 0.000000 28 C 2.408650 1.386028 0.000000 29 C 2.827404 2.429394 1.385717 0.000000 30 C 2.444365 2.786224 2.381941 1.390781 0.000000 31 C 1.396013 2.380243 2.723137 2.395682 1.385010 32 H 5.616569 5.599784 6.417323 7.180419 7.194246 33 H 3.148326 3.671985 4.080529 4.070688 3.593691 34 H 3.193314 3.609359 4.993846 5.875495 5.631640 35 H 2.762259 4.039769 4.996848 5.053568 4.100537 36 H 7.294732 8.306246 9.593917 10.024463 9.210418 37 H 8.334740 9.139419 10.509207 11.158515 10.517969 38 H 10.049182 10.624571 12.009684 12.842892 12.380729 39 H 8.135061 8.166395 9.448684 10.584620 10.568187 40 H 5.882407 6.108327 7.447083 8.458247 8.302668 41 H 2.147072 1.082844 2.147918 3.404937 3.868980 42 H 3.911353 3.405910 2.148282 1.084145 2.164125 43 H 3.411624 3.870102 3.379829 2.164118 1.084410 44 H 2.741602 3.991308 4.929839 4.986122 4.051150 45 H 3.459956 4.486533 5.711409 6.135328 5.431473 46 H 3.321569 3.651646 4.732748 5.438373 5.221408 47 H 4.004032 4.723022 5.635172 5.956338 5.402270 48 H 2.662779 3.187261 3.923676 4.232247 3.844842 31 32 33 34 35 31 C 0.000000 32 H 6.461653 0.000000 33 H 3.094351 4.161865 0.000000 34 H 4.431155 5.025819 4.972775 0.000000 35 H 2.829495 7.117619 4.766435 3.474699 0.000000 36 H 7.850697 8.751876 8.538850 5.213645 5.205077 37 H 9.141152 8.401854 9.276651 5.630695 6.814564 38 H 11.035188 9.148392 10.905037 7.019807 8.938756 39 H 9.430116 7.389209 9.489840 5.011070 8.078772 40 H 7.114678 6.462369 7.568031 2.741423 5.624423 41 H 3.368900 5.262001 4.236022 3.170629 4.520352 42 H 3.389613 7.960273 4.837642 6.929681 6.060460 43 H 2.135752 7.983636 4.096254 6.552611 4.572671 44 H 2.806388 5.154006 2.676729 3.641746 2.557028 45 H 4.104416 4.599060 3.786336 2.555006 3.025094 46 H 4.246381 7.405585 6.245423 2.639418 3.062178 47 H 4.424484 8.587065 6.822066 3.871054 2.512179 48 H 3.062729 7.869931 5.725385 3.736802 2.475280 36 37 38 39 40 36 H 0.000000 37 H 2.306047 0.000000 38 H 4.708182 2.456742 0.000000 39 H 6.301260 4.959082 4.305439 0.000000 40 H 4.762979 4.299887 4.958042 2.472690 0.000000 41 H 8.202934 8.801239 10.082624 7.317430 5.417519 42 H 11.087473 12.241656 13.914442 11.559854 9.476816 43 H 9.723233 11.166306 13.133235 11.532938 9.224275 44 H 6.023305 7.102120 9.054070 8.291491 6.097773 45 H 4.825729 5.524309 7.337639 6.661823 4.588553 46 H 5.803331 6.868580 8.445057 6.371616 4.036107 47 H 5.371543 6.959003 8.859098 7.543252 5.156557 48 H 6.700646 8.105905 9.917439 8.081087 5.696572 41 42 43 44 45 41 H 0.000000 42 H 4.290349 0.000000 43 H 4.952937 2.522153 0.000000 44 H 4.477582 5.986110 4.529382 0.000000 45 H 4.562591 7.194331 6.082816 1.772426 0.000000 46 H 3.490626 6.393547 6.056706 4.762099 4.403983 47 H 4.891446 6.870306 5.982202 4.903809 4.822785 48 H 3.550303 5.129162 4.542312 4.411988 4.736138 46 47 48 46 H 0.000000 47 H 1.775452 0.000000 48 H 1.775037 1.771182 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303549 0.0724223 0.0656458 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9573415144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.001243 -0.000016 0.000212 Rot= 1.000000 0.000006 -0.000015 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1360 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3434 2048. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133195 A.U. after 7 cycles NFock= 7 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 0.000011728 -0.000003147 -0.000002811 2 9 -0.000004291 -0.000000202 0.000003055 3 9 -0.000009818 0.000003069 0.000005837 4 8 -0.000001718 0.000002912 0.000004244 5 7 0.000006149 -0.000027269 0.000008542 6 7 -0.000011527 0.000010176 0.000004448 7 7 -0.000008795 0.000001022 0.000010535 8 7 0.000017233 -0.000004628 0.000007235 9 7 0.000003376 0.000000634 -0.000000931 10 6 0.000012107 -0.000001621 -0.000014057 11 6 0.000007309 0.000013201 -0.000005825 12 6 0.000001243 0.000019918 -0.000000219 13 6 0.000004151 -0.000018847 0.000011568 14 6 0.000009238 0.000007650 -0.000001673 15 6 -0.000013340 -0.000002771 -0.000001685 16 6 -0.000041737 0.000007966 -0.000000221 17 6 0.000002071 0.000003084 0.000003208 18 6 -0.000000872 -0.000002839 -0.000005628 19 6 -0.000011241 -0.000004746 -0.000002554 20 6 0.000000524 0.000000458 -0.000008118 21 6 0.000000900 -0.000004987 0.000011228 22 6 -0.000012835 0.000006408 0.000000933 23 6 0.000014285 -0.000004613 -0.000003610 24 6 -0.000002378 0.000000031 -0.000001706 25 6 0.000004142 0.000000632 -0.000002809 26 6 0.000000894 0.000003580 -0.000009519 27 6 -0.000003134 -0.000002271 0.000003921 28 6 0.000012721 0.000000318 -0.000016252 29 6 -0.000001098 -0.000000351 0.000003784 30 6 -0.000002365 0.000000900 0.000007634 31 6 0.000002345 0.000001861 -0.000011714 32 1 0.000000200 -0.000002477 0.000001206 33 1 0.000004809 -0.000001696 -0.000000126 34 1 0.000003563 0.000002904 -0.000000184 35 1 0.000001193 0.000004810 0.000000234 36 1 -0.000003805 0.000002059 -0.000002020 37 1 0.000001250 -0.000002382 0.000000763 38 1 -0.000000803 -0.000001432 0.000000813 39 1 0.000001548 -0.000001472 -0.000002775 40 1 0.000002583 -0.000003321 0.000001903 41 1 -0.000002060 0.000001073 0.000003624 42 1 0.000000720 0.000001226 -0.000000129 43 1 -0.000000024 0.000001640 0.000000384 44 1 -0.000000543 -0.000003044 0.000005491 45 1 -0.000000681 -0.000004293 -0.000003400 46 1 0.000003156 0.000000946 0.000000972 47 1 0.000003594 0.000001681 -0.000001042 48 1 0.000000029 -0.000001747 -0.000002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041737 RMS 0.000007299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018037 RMS 0.000003665 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= -2.34D-08 DEPred=-2.95D-08 R= 7.92D-01 Trust test= 7.92D-01 RLast= 3.28D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00136 0.00311 0.00337 0.00432 0.00764 Eigenvalues --- 0.00903 0.00960 0.01312 0.01619 0.01664 Eigenvalues --- 0.01803 0.01885 0.02045 0.02072 0.02078 Eigenvalues --- 0.02138 0.02148 0.02178 0.02182 0.02185 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02236 Eigenvalues --- 0.02245 0.02261 0.02269 0.02277 0.02289 Eigenvalues --- 0.02462 0.02497 0.02543 0.03115 0.04488 Eigenvalues --- 0.04709 0.04897 0.05196 0.05434 0.05580 Eigenvalues --- 0.05645 0.05930 0.06136 0.06404 0.06772 Eigenvalues --- 0.06994 0.08420 0.08560 0.09681 0.12774 Eigenvalues --- 0.15561 0.15665 0.15924 0.15939 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16028 0.16048 0.16380 0.16935 0.18343 Eigenvalues --- 0.18998 0.19543 0.21251 0.22039 0.22430 Eigenvalues --- 0.22505 0.22901 0.23221 0.23532 0.23776 Eigenvalues --- 0.23960 0.24568 0.24681 0.24948 0.24981 Eigenvalues --- 0.25027 0.25143 0.25522 0.25875 0.26787 Eigenvalues --- 0.27948 0.28369 0.29420 0.30111 0.30988 Eigenvalues --- 0.31823 0.33389 0.34266 0.34480 0.34529 Eigenvalues --- 0.34581 0.34672 0.34782 0.34942 0.35322 Eigenvalues --- 0.35419 0.35452 0.35482 0.35492 0.35547 Eigenvalues --- 0.35679 0.35875 0.35975 0.36083 0.36451 Eigenvalues --- 0.39816 0.40293 0.41070 0.41729 0.42463 Eigenvalues --- 0.43102 0.43734 0.45507 0.46598 0.46713 Eigenvalues --- 0.46881 0.47036 0.47197 0.47670 0.47872 Eigenvalues --- 0.47961 0.48155 0.50812 0.51390 0.52382 Eigenvalues --- 0.53811 0.54242 0.54493 0.57059 0.60439 Eigenvalues --- 0.65032 0.67596 1.26380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.55777406D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31165 -0.40735 0.09570 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054941 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00001 0.00000 -0.00004 -0.00003 3.27805 R2 3.23722 0.00000 -0.00001 -0.00001 -0.00001 3.23721 R3 2.55620 0.00000 -0.00001 0.00000 -0.00000 2.55620 R4 2.53798 -0.00001 0.00001 -0.00001 -0.00001 2.53797 R5 2.65041 -0.00000 0.00000 0.00001 0.00001 2.65042 R6 1.84682 -0.00000 0.00001 0.00002 0.00003 1.84685 R7 2.54839 -0.00001 0.00001 -0.00000 0.00000 2.54840 R8 2.54078 0.00001 -0.00001 0.00001 0.00001 2.54078 R9 2.73029 0.00000 -0.00000 0.00000 0.00000 2.73030 R10 2.49598 0.00001 -0.00000 0.00001 0.00000 2.49598 R11 2.56474 -0.00000 0.00000 -0.00001 -0.00000 2.56474 R12 2.49725 -0.00001 0.00000 0.00000 0.00000 2.49725 R13 2.46485 0.00002 -0.00001 0.00002 0.00002 2.46487 R14 2.60318 -0.00000 0.00001 -0.00000 0.00001 2.60318 R15 2.19675 0.00000 -0.00000 0.00000 0.00000 2.19675 R16 2.04449 -0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93347 0.00001 -0.00001 0.00001 -0.00000 2.93347 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06244 -0.00000 0.00000 -0.00001 -0.00000 2.06244 R21 2.95536 -0.00000 0.00000 0.00002 0.00002 2.95537 R22 2.87911 0.00001 -0.00002 0.00002 0.00001 2.87912 R23 2.89677 0.00001 -0.00001 0.00002 0.00000 2.89677 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84070 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06641 R26 2.06451 0.00000 -0.00000 0.00001 0.00000 2.06452 R27 2.06532 -0.00000 0.00000 -0.00001 -0.00001 2.06532 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59099 0.00000 0.00000 0.00001 0.00001 2.59100 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 -0.00000 0.00001 0.00001 2.77558 R32 2.69994 -0.00001 0.00000 -0.00001 -0.00001 2.69993 R33 2.65011 0.00001 -0.00000 0.00002 0.00002 2.65013 R34 2.64902 0.00001 -0.00000 0.00001 0.00001 2.64903 R35 2.61652 -0.00001 -0.00000 -0.00001 -0.00001 2.61651 R36 2.05041 -0.00000 -0.00000 -0.00000 -0.00001 2.05041 R37 2.64943 0.00001 -0.00000 0.00001 0.00001 2.64944 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 -0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 -0.00001 -0.00001 2.04891 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63808 0.00000 -0.00000 0.00001 0.00000 2.63809 R45 2.61921 0.00001 -0.00000 0.00001 0.00001 2.61922 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61863 0.00000 -0.00000 0.00000 -0.00000 2.61863 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61729 -0.00001 0.00000 -0.00001 -0.00001 2.61728 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56487 0.00000 0.00000 0.00000 0.00000 1.56488 A2 1.85606 0.00000 -0.00003 0.00001 -0.00002 1.85605 A3 1.91394 -0.00000 0.00000 -0.00002 -0.00002 1.91392 A4 2.11181 0.00000 -0.00000 0.00001 0.00000 2.11181 A5 2.25687 0.00000 -0.00000 0.00001 0.00001 2.25688 A6 1.78792 0.00000 -0.00001 0.00002 0.00002 1.78794 A7 1.78467 0.00000 -0.00000 0.00001 0.00001 1.78468 A8 1.95977 -0.00000 0.00001 0.00000 0.00001 1.95979 A9 2.01003 -0.00000 0.00001 -0.00002 -0.00001 2.01002 A10 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A11 2.15152 0.00000 -0.00001 0.00001 0.00001 2.15153 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14582 0.00000 0.00000 -0.00000 -0.00000 2.14582 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20909 A15 1.96624 0.00000 -0.00000 0.00000 0.00000 1.96624 A16 1.89864 0.00000 -0.00000 0.00006 0.00005 1.89869 A17 1.85926 0.00000 -0.00000 -0.00002 -0.00002 1.85924 A18 1.92928 0.00000 -0.00000 0.00001 0.00001 1.92929 A19 1.91262 -0.00000 0.00001 -0.00004 -0.00003 1.91259 A20 1.89538 -0.00000 0.00000 -0.00002 -0.00002 1.89536 A21 1.91714 -0.00001 0.00001 -0.00003 -0.00002 1.91712 A22 1.92656 0.00001 -0.00001 0.00004 0.00003 1.92659 A23 1.87223 0.00000 -0.00001 0.00003 0.00002 1.87225 A24 1.90759 0.00000 -0.00000 -0.00000 -0.00000 1.90758 A25 1.91396 0.00001 0.00000 -0.00001 -0.00001 1.91395 A26 1.92615 -0.00001 0.00000 -0.00002 -0.00002 1.92613 A27 1.94607 0.00000 -0.00001 0.00001 0.00000 1.94607 A28 1.92702 0.00000 -0.00000 -0.00000 -0.00001 1.92701 A29 1.88489 -0.00000 -0.00001 -0.00000 -0.00001 1.88488 A30 1.91085 -0.00001 0.00001 -0.00001 0.00000 1.91086 A31 1.90309 0.00000 0.00000 0.00001 0.00002 1.90311 A32 1.89080 0.00000 0.00000 -0.00001 -0.00000 1.89079 A33 1.92403 -0.00000 0.00000 -0.00002 -0.00002 1.92401 A34 1.92598 0.00000 0.00000 0.00002 0.00002 1.92600 A35 1.93076 0.00001 -0.00001 0.00002 0.00001 1.93077 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89655 A37 1.89612 -0.00000 0.00000 -0.00001 -0.00001 1.89611 A38 1.88954 -0.00000 -0.00000 -0.00000 -0.00000 1.88954 A39 1.98254 0.00000 -0.00000 0.00000 -0.00000 1.98254 A40 2.14389 0.00001 -0.00000 0.00003 0.00003 2.14392 A41 2.15647 -0.00001 0.00001 -0.00004 -0.00003 2.15644 A42 1.92751 0.00000 0.00001 0.00001 0.00002 1.92753 A43 2.10634 -0.00001 -0.00001 -0.00003 -0.00004 2.10630 A44 2.24908 0.00000 0.00000 0.00002 0.00002 2.24910 A45 1.98998 -0.00000 -0.00001 -0.00002 -0.00003 1.98995 A46 2.08840 0.00000 -0.00000 0.00001 0.00001 2.08841 A47 2.20471 0.00000 0.00001 0.00001 0.00002 2.20473 A48 2.11498 -0.00000 0.00000 -0.00001 -0.00001 2.11497 A49 2.09299 0.00001 0.00000 0.00002 0.00003 2.09302 A50 2.07521 -0.00000 -0.00001 -0.00001 -0.00002 2.07519 A51 2.10845 0.00000 0.00000 0.00001 0.00001 2.10846 A52 2.09869 0.00000 0.00001 0.00001 0.00002 2.09871 A53 2.07591 -0.00000 -0.00001 -0.00002 -0.00003 2.07588 A54 2.09003 -0.00000 0.00000 -0.00000 0.00000 2.09003 A55 2.09941 0.00000 -0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09372 A57 2.09375 -0.00000 0.00000 -0.00001 -0.00000 2.09375 A58 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A59 2.09435 0.00000 -0.00001 -0.00000 -0.00001 2.09434 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09364 0.00000 -0.00000 0.00000 0.00000 2.09364 A62 2.09979 -0.00000 -0.00000 -0.00001 -0.00001 2.09979 A63 2.10855 -0.00000 0.00000 0.00000 0.00001 2.10856 A64 2.08286 0.00000 0.00000 0.00002 0.00002 2.08288 A65 2.09175 -0.00000 -0.00001 -0.00003 -0.00003 2.09171 A66 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 -0.00000 -0.00001 0.00000 -0.00001 2.14028 A68 2.04260 0.00000 0.00001 0.00000 0.00001 2.04261 A69 2.09454 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A70 2.08689 -0.00000 0.00000 -0.00002 -0.00002 2.08688 A71 2.10175 0.00000 0.00000 0.00002 0.00002 2.10177 A72 2.06980 0.00000 -0.00000 0.00001 0.00000 2.06981 A73 2.07636 0.00000 -0.00000 0.00000 0.00000 2.07636 A74 2.13702 -0.00000 0.00000 -0.00001 -0.00001 2.13702 A75 2.06231 0.00000 -0.00000 0.00001 0.00001 2.06232 A76 2.10102 -0.00000 0.00000 -0.00001 -0.00001 2.10102 A77 2.11985 -0.00000 -0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11947 0.00000 -0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 -0.00000 0.00001 0.00000 2.08112 A81 2.08273 -0.00000 -0.00000 -0.00001 -0.00001 2.08272 A82 2.05317 0.00000 0.00001 0.00001 0.00001 2.05318 A83 2.14728 0.00000 -0.00000 0.00000 -0.00000 2.14728 A84 3.14137 0.00000 -0.00001 0.00003 0.00002 3.14139 A85 3.14207 -0.00001 0.00010 -0.00023 -0.00013 3.14195 D1 0.00084 -0.00000 0.00001 -0.00001 0.00001 0.00084 D2 3.11766 -0.00000 0.00002 -0.00005 -0.00003 3.11762 D3 0.00672 -0.00000 -0.00001 -0.00002 -0.00003 0.00668 D4 -3.11294 -0.00000 -0.00003 -0.00001 -0.00004 -3.11299 D5 1.27943 -0.00000 0.00002 -0.00016 -0.00015 1.27928 D6 -0.82526 -0.00000 0.00002 -0.00017 -0.00015 -0.82541 D7 -2.92453 0.00000 0.00002 -0.00018 -0.00016 -2.92468 D8 0.00253 -0.00000 0.00005 -0.00016 -0.00011 0.00243 D9 3.11107 -0.00000 -0.00002 -0.00008 -0.00009 3.11098 D10 -0.00336 0.00000 0.00002 0.00001 0.00003 -0.00333 D11 -3.13408 0.00000 -0.00002 0.00004 0.00003 -3.13405 D12 -3.10834 -0.00000 0.00010 -0.00008 0.00002 -3.10832 D13 0.04413 -0.00000 0.00006 -0.00005 0.00001 0.04414 D14 -1.56046 0.00000 -0.00004 -0.00017 -0.00021 -1.56066 D15 2.57726 -0.00000 -0.00004 -0.00023 -0.00026 2.57700 D16 0.53713 -0.00000 -0.00003 -0.00023 -0.00026 0.53687 D17 1.54091 0.00000 -0.00012 -0.00007 -0.00019 1.54071 D18 -0.60456 -0.00000 -0.00012 -0.00013 -0.00025 -0.60481 D19 -2.64469 -0.00000 -0.00012 -0.00013 -0.00025 -2.64494 D20 -0.00098 0.00001 -0.00011 0.00026 0.00015 -0.00082 D21 3.13313 0.00000 0.00001 0.00001 0.00001 3.13314 D22 -0.00095 -0.00001 0.00012 -0.00026 -0.00014 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00001 -3.13490 D24 0.00254 0.00000 -0.00008 0.00014 0.00006 0.00260 D25 3.13277 0.00000 -0.00004 0.00011 0.00006 3.13283 D26 -0.00820 0.00000 -0.00001 0.00004 0.00002 -0.00818 D27 -3.12482 0.00000 -0.00002 0.00008 0.00006 -3.12476 D28 0.01370 -0.00000 0.00000 -0.00006 -0.00005 0.01365 D29 3.14143 -0.00000 0.00001 0.00001 0.00003 3.14146 D30 0.92772 -0.00000 0.00005 -0.00039 -0.00034 0.92739 D31 3.04384 0.00000 0.00005 -0.00036 -0.00031 3.04353 D32 -1.12572 -0.00001 0.00005 -0.00040 -0.00035 -1.12606 D33 3.05596 0.00000 0.00005 -0.00031 -0.00026 3.05570 D34 -1.11111 0.00001 0.00004 -0.00028 -0.00023 -1.11134 D35 1.00252 -0.00000 0.00005 -0.00032 -0.00027 1.00225 D36 -1.13885 -0.00000 0.00006 -0.00035 -0.00029 -1.13914 D37 0.97727 0.00000 0.00005 -0.00032 -0.00027 0.97700 D38 3.09090 -0.00000 0.00006 -0.00036 -0.00030 3.09059 D39 -1.05409 -0.00000 0.00002 -0.00005 -0.00004 -1.05413 D40 1.07423 -0.00000 0.00002 -0.00006 -0.00004 1.07419 D41 3.13860 -0.00000 0.00002 -0.00007 -0.00005 3.13855 D42 3.11870 0.00000 0.00001 -0.00004 -0.00003 3.11866 D43 -1.03617 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-1.10104 -0.00000 -0.00000 -0.00009 -0.00010 -1.10113 D62 0.98957 0.00000 -0.00000 -0.00008 -0.00008 0.98949 D63 2.36282 0.00000 -0.00008 0.00025 0.00017 2.36299 D64 -0.80602 0.00000 -0.00007 0.00020 0.00013 -0.80589 D65 -1.77141 0.00000 -0.00009 0.00025 0.00017 -1.77124 D66 1.34294 0.00000 -0.00008 0.00020 0.00013 1.34306 D67 0.30207 0.00000 -0.00007 0.00026 0.00019 0.30226 D68 -2.86677 0.00000 -0.00007 0.00021 0.00015 -2.86662 D69 -0.01281 0.00000 0.00000 0.00005 0.00006 -0.01275 D70 -3.13945 -0.00000 -0.00000 -0.00002 -0.00003 -3.13948 D71 3.10457 0.00000 0.00003 0.00004 0.00006 3.10463 D72 -0.02208 -0.00000 0.00002 -0.00004 -0.00002 -0.02210 D73 2.87461 0.00000 0.00032 0.00025 0.00057 2.87518 D74 -0.26807 0.00000 0.00031 0.00027 0.00058 -0.26749 D75 -0.28269 0.00000 0.00032 0.00033 0.00065 -0.28204 D76 2.85781 0.00000 0.00032 0.00035 0.00067 2.85848 D77 3.13068 0.00000 0.00002 0.00004 0.00005 3.13074 D78 -0.02920 0.00000 0.00003 0.00005 0.00008 -0.02912 D79 -0.00983 0.00000 0.00002 0.00002 0.00004 -0.00979 D80 3.11347 0.00000 0.00004 0.00003 0.00007 3.11354 D81 -3.13380 -0.00000 -0.00002 -0.00003 -0.00005 -3.13385 D82 -0.00078 -0.00000 -0.00002 -0.00005 -0.00006 -0.00084 D83 0.00673 -0.00000 -0.00002 -0.00002 -0.00004 0.00670 D84 3.13975 -0.00000 -0.00002 -0.00003 -0.00005 3.13970 D85 0.00622 -0.00000 -0.00001 -0.00001 -0.00002 0.00620 D86 3.13855 0.00000 -0.00000 0.00001 0.00000 3.13856 D87 -3.11732 -0.00000 -0.00002 -0.00002 -0.00005 -3.11736 D88 0.01502 -0.00000 -0.00002 -0.00001 -0.00002 0.01499 D89 3.13874 0.00000 -0.00001 0.00000 -0.00001 3.13873 D90 0.00059 0.00000 -0.00001 -0.00000 -0.00001 0.00058 D91 0.00637 -0.00000 -0.00002 -0.00002 -0.00003 0.00634 D92 -3.13177 -0.00000 -0.00002 -0.00002 -0.00003 -3.13180 D93 3.14140 -0.00000 0.00001 0.00000 0.00001 3.14142 D94 0.00353 -0.00000 0.00001 -0.00000 0.00001 0.00353 D95 -0.00364 -0.00000 0.00001 0.00000 0.00002 -0.00363 D96 -3.14152 -0.00000 0.00001 0.00000 0.00001 -3.14151 D97 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D98 -3.13306 0.00000 0.00001 0.00002 0.00002 -3.13304 D99 3.13778 0.00000 0.00001 0.00001 0.00002 3.13780 D100 0.00480 0.00000 0.00001 0.00002 0.00003 0.00483 D101 -3.12674 -0.00000 0.00001 0.00001 0.00002 -3.12672 D102 0.01500 -0.00000 0.00001 0.00000 0.00001 0.01501 D103 0.00036 0.00000 -0.00001 0.00000 -0.00000 0.00036 D104 -3.14108 0.00000 -0.00000 -0.00000 -0.00001 -3.14109 D105 -0.01172 -0.00000 -0.00001 -0.00002 -0.00003 -0.01176 D106 3.12691 0.00000 -0.00000 -0.00001 -0.00002 3.12690 D107 -3.13846 -0.00000 -0.00000 -0.00001 -0.00002 -3.13848 D108 0.00017 -0.00000 0.00001 -0.00001 0.00000 0.00017 D109 3.14073 -0.00000 0.00000 0.00001 0.00001 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00100 D112 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14080 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00001 -0.00001 0.00057 D115 0.00038 -0.00000 0.00000 0.00001 0.00001 0.00039 D116 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D117 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D118 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00080 0.00000 0.00000 0.00001 0.00001 0.00081 D121 3.13825 0.00000 0.00000 0.00002 0.00002 3.13827 D122 -0.00044 0.00000 -0.00000 0.00001 0.00001 -0.00043 D123 -0.00397 0.00000 0.00000 0.00001 0.00001 -0.00395 D124 3.14053 0.00000 -0.00001 0.00000 -0.00000 3.14053 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003140 0.000006 NO RMS Displacement 0.000549 0.000004 NO Predicted change in Energy=-1.272628D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964413 7.976671 6.695281 2 9 0 -1.994909 10.814984 2.800262 3 9 0 2.386997 9.360671 -0.036113 4 8 0 1.081089 8.426378 4.479430 5 7 0 1.111660 11.204007 5.090655 6 7 0 2.122271 10.931376 5.940909 7 7 0 2.691195 12.622948 4.553097 8 7 0 -0.489676 7.380733 6.490373 9 7 0 3.765411 4.212364 11.970508 10 6 0 3.042560 11.807025 5.579159 11 6 0 1.467886 12.209491 4.272210 12 6 0 -0.110468 10.433793 5.116142 13 6 0 -0.055256 9.193617 4.184141 14 6 0 -1.352827 8.342609 4.378890 15 6 0 -1.365815 7.118698 3.456029 16 6 0 -1.475926 7.894047 5.808347 17 6 0 -2.183895 7.277515 8.050471 18 6 0 -0.864646 7.031834 7.769158 19 6 0 2.980358 4.692445 11.260188 20 6 0 0.122901 6.437254 8.679393 21 6 0 -0.115098 6.360983 10.059331 22 6 0 0.815727 5.787318 10.908794 23 6 0 2.015136 5.282178 10.387339 24 6 0 2.268398 5.359616 9.011569 25 6 0 1.327801 5.932641 8.170828 26 6 0 0.068936 9.646684 2.734811 27 6 0 1.185386 9.289657 1.978231 28 6 0 1.299891 9.720266 0.665771 29 6 0 0.336007 10.506027 0.054445 30 6 0 -0.782518 10.869199 0.796930 31 6 0 -0.895126 10.438610 2.108476 32 1 0 3.999948 11.861882 6.080064 33 1 0 0.813273 12.606122 3.508611 34 1 0 0.898255 7.979976 5.329389 35 1 0 -2.211532 8.976932 4.142267 36 1 0 -2.733844 7.070230 8.957308 37 1 0 -1.028742 6.768191 10.479714 38 1 0 0.624228 5.735282 11.975103 39 1 0 3.196574 4.968510 8.608805 40 1 0 1.518439 5.986329 7.104835 41 1 0 1.958384 8.675701 2.423295 42 1 0 0.459563 10.823833 -0.974683 43 1 0 -1.569371 11.482041 0.371213 44 1 0 -0.941645 11.084258 4.839050 45 1 0 -0.251560 10.109468 6.148637 46 1 0 -0.484878 6.498742 3.638106 47 1 0 -2.260237 6.516809 3.635499 48 1 0 -1.365249 7.427066 2.407697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916007 0.000000 3 F 8.710035 5.418593 0.000000 4 O 4.634471 4.241085 4.792539 0.000000 5 N 5.441038 3.879176 5.595365 2.844249 0.000000 6 N 5.930743 5.179613 6.185627 3.081396 1.348553 7 N 7.626450 5.319843 5.638779 4.495450 2.190272 8 N 2.553714 5.260867 7.402055 2.757638 4.375032 9 N 9.342835 12.683426 13.136363 9.004430 10.161587 10 C 7.211177 5.838023 6.160007 4.060241 2.081020 11 C 6.590395 4.012758 5.246159 3.808477 1.344525 12 C 4.083642 3.009937 5.825345 2.419695 1.444811 13 C 4.031127 2.882049 4.878836 1.402544 2.495020 14 C 2.845486 3.002827 5.874946 2.437431 3.842903 15 C 3.712733 3.806352 5.595096 2.957146 5.049716 16 C 1.734668 4.224902 7.157575 2.930482 4.262220 17 C 1.713058 6.333569 9.519739 4.973162 5.919336 18 C 2.540660 6.346625 8.770344 4.068532 5.337340 19 C 8.183204 11.567589 12.237272 7.970455 9.162729 20 C 3.979700 7.629798 9.467447 4.744937 6.048026 21 C 4.695304 8.721576 10.824814 6.068938 7.046102 22 C 6.069302 9.946124 11.620186 6.954982 7.954800 23 C 6.759253 10.210589 11.199140 6.757353 7.996198 24 C 6.292574 9.301461 9.893587 5.599556 7.132217 25 C 4.977791 7.982522 8.956962 4.461615 6.109131 26 C 5.260748 2.372480 3.623980 2.357392 3.010403 27 C 6.418359 3.621689 2.346591 2.648042 3.654771 28 C 7.588109 4.075557 1.343037 4.033114 4.670814 29 C 7.835249 3.614988 2.350872 4.945764 5.143172 30 C 6.922278 2.342257 3.607692 4.795958 4.704900 31 C 5.601953 1.352682 4.066146 3.684552 3.675107 32 H 7.998480 6.913133 6.801858 4.783770 3.123129 33 H 6.771823 3.405263 5.057136 4.299357 2.134906 34 H 4.097057 4.775369 5.736835 0.977309 3.239893 35 H 2.843454 2.286119 6.225158 3.355315 4.111315 36 H 2.447767 7.244199 10.599564 6.036906 6.843027 37 H 4.419183 8.734071 11.356533 6.573003 7.300667 38 H 6.765996 10.809299 12.669653 7.977207 8.805689 39 H 7.118172 9.740221 9.730421 5.786524 7.456920 40 H 4.921906 7.361309 7.945673 3.610798 5.607722 41 H 6.555337 4.510783 2.588741 2.249334 3.771482 42 H 8.868951 4.502746 2.595526 5.990111 6.112126 43 H 7.363939 2.554668 4.507657 5.765367 5.434920 44 H 4.146599 2.310526 6.149620 3.359332 2.072126 45 H 3.493882 3.840395 6.765635 2.719375 2.043456 46 H 4.204603 4.648884 5.471580 2.622185 5.176712 47 H 3.462561 4.386608 6.570013 3.939940 5.954577 48 H 4.608988 3.468222 4.877539 3.357867 5.253439 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441986 6.430536 0.000000 9 N 9.176115 11.265428 7.627334 0.000000 10 C 1.320817 1.357200 5.735770 9.952424 0.000000 11 C 2.201444 1.321487 5.662967 11.335628 2.085592 12 C 2.431657 3.599824 3.369493 10.035485 3.470121 13 C 3.293580 4.409017 2.965464 10.001895 4.286309 14 C 4.606293 5.891160 2.475600 10.044300 5.723833 15 C 5.733924 6.925290 3.169151 10.357249 6.776567 16 C 4.710623 6.426745 1.304354 8.888118 5.981693 17 C 6.028600 8.035657 2.305415 7.756036 7.344364 18 C 5.241240 7.365298 1.377544 6.858439 6.547122 19 C 8.243500 10.390455 6.482220 1.162472 9.104680 20 C 5.629734 7.866719 2.461141 5.389755 6.853488 21 C 6.546427 8.798073 3.730638 4.829857 7.726715 22 C 7.269681 9.520404 4.874987 3.508326 8.342701 23 C 7.189969 9.401188 5.085702 2.591214 8.169934 24 C 6.363554 8.533037 4.248332 3.508925 7.345056 25 C 5.530920 7.727032 2.867774 4.831031 6.645716 26 C 4.018169 4.363548 4.421631 11.335514 4.647562 27 C 4.390423 4.473055 5.177765 11.501350 4.770003 28 C 5.474502 5.047038 6.527017 12.814556 5.615411 29 C 6.166208 5.501467 7.202109 13.905523 6.288123 30 C 5.907808 5.408429 6.683595 13.778460 6.195197 31 C 4.902556 4.858930 5.358733 12.559715 5.424351 32 H 2.100208 2.150275 6.356553 9.657509 1.081899 33 H 3.230221 2.148912 6.155750 12.279006 3.145703 34 H 3.253142 5.037305 1.906129 8.155977 4.393943 35 H 5.082993 6.123638 3.320578 10.941038 6.138369 36 H 6.898476 8.925290 3.349398 7.712788 8.198534 37 H 6.918218 9.123645 4.071933 5.633704 8.122856 38 H 8.102778 10.334334 5.833572 3.490893 9.144533 39 H 6.620239 8.677246 4.888253 3.492332 7.481160 40 H 5.115938 7.206346 2.520804 5.645406 6.207345 41 H 4.181930 4.544648 4.920474 10.692802 4.576036 42 H 7.113479 6.226825 8.275449 14.906983 7.112763 43 H 6.704698 6.078013 7.445171 14.691894 6.964067 44 H 3.259609 3.955611 4.080103 10.965264 4.116315 45 H 2.520667 4.186065 2.760339 9.209021 3.749298 46 H 5.634569 6.959205 2.985524 9.629195 6.662460 47 H 6.633981 7.914771 3.468653 10.539985 7.738467 48 H 6.076724 6.932147 4.175765 11.318363 6.976460 11 12 13 14 15 11 C 0.000000 12 C 2.521215 0.000000 13 C 3.379824 1.552324 0.000000 14 C 4.787544 2.541662 1.563916 0.000000 15 C 5.883212 3.914297 2.559883 1.532905 0.000000 16 C 5.445072 2.965457 2.518975 1.503233 2.479251 17 C 7.206604 4.782413 4.811556 3.912239 4.669409 18 C 6.669144 4.379567 4.263892 3.667475 4.343017 19 C 10.374266 8.959106 8.918853 8.913611 9.256393 20 C 7.385863 5.359435 5.276037 4.929754 5.473954 21 C 8.378643 6.404914 6.522673 6.142168 6.763284 22 C 9.258178 7.483474 7.588310 7.339740 7.878794 23 C 9.256454 7.670909 7.620075 7.537299 7.927590 24 C 8.367983 6.825001 6.588095 6.593424 6.867743 25 C 7.390378 5.626730 5.332962 5.231874 5.558024 26 C 3.299793 2.514450 1.523564 2.534762 2.994892 27 C 3.723919 3.582565 2.532677 3.619750 3.661363 28 C 4.385301 4.722714 3.806928 4.766771 4.653996 29 C 4.687481 5.081863 4.350850 5.121852 5.093228 30 C 4.351813 4.392815 3.848335 4.420333 4.634361 31 C 3.660818 3.108338 2.561986 3.123698 3.613760 32 H 3.130576 4.456917 5.211414 6.628083 7.627238 33 H 1.081165 2.855953 3.585509 4.860753 5.904490 34 H 4.396692 2.661618 1.921900 2.470288 3.062236 35 H 4.899433 2.735936 2.167541 1.093495 2.153879 36 H 8.125065 5.740228 5.870838 4.948542 5.669031 37 H 8.624036 6.561080 6.816495 6.309031 7.040498 38 H 10.097608 8.346324 8.551074 8.270995 8.857129 39 H 8.615464 7.280421 6.928461 7.069213 7.210394 40 H 6.837694 5.136942 4.614506 4.607277 4.786958 41 H 4.018302 3.823933 2.724621 3.859977 3.813279 42 H 5.519661 6.129863 5.434713 6.172680 6.057330 43 H 4.997188 5.073615 4.697642 5.095527 5.347549 44 H 2.719062 1.091210 2.188405 2.810242 4.221177 45 H 3.299632 1.091394 2.176366 2.732506 4.175692 46 H 6.068610 4.220118 2.782998 2.168396 1.092496 47 H 6.834540 4.707077 3.511161 2.170154 1.092919 48 H 5.862990 4.236809 2.827107 2.173470 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430731 0.000000 18 C 2.227522 1.371100 0.000000 19 C 7.735069 6.607146 5.695971 0.000000 20 C 3.594635 2.534342 1.468775 4.227283 0.000000 21 C 4.719428 3.025801 2.501350 3.715902 1.402387 22 C 5.975328 4.403230 3.772239 2.451092 2.423356 23 C 6.322700 5.203286 4.267237 1.428742 2.798541 24 C 5.541114 4.942162 3.762428 2.451181 2.423800 25 C 4.158042 3.762337 2.485234 3.716608 1.401805 26 C 3.860694 6.240549 5.749232 10.281192 6.755842 27 C 4.868275 7.229999 6.544864 10.512422 7.360072 28 C 6.122608 8.522769 7.897531 11.846713 8.739657 29 C 6.573655 8.983854 8.545665 12.898023 9.538871 30 C 5.869127 8.214494 7.958900 12.719721 9.088187 31 C 4.527823 6.852792 6.606844 11.480053 7.760424 32 H 6.767773 7.945995 7.060218 8.903599 7.156437 33 H 5.721265 7.616138 7.213901 11.287581 8.078894 34 H 2.423535 4.171018 3.155831 7.093476 3.768779 35 H 2.118862 4.261788 4.330340 9.796803 5.699566 36 H 3.489554 1.080631 2.215191 6.603728 2.939198 37 H 4.825888 2.737701 2.728286 4.581566 2.162626 38 H 6.862929 5.066239 4.646264 2.673941 3.406728 39 H 6.183331 5.881555 4.632043 2.674471 3.407295 40 H 3.779747 4.033444 2.685796 4.591111 2.151765 41 H 4.885085 7.125905 6.264987 9.746868 6.893360 42 H 7.638015 10.050754 9.622243 13.915473 10.609270 43 H 6.514972 8.776485 8.662019 13.615007 9.866079 44 H 3.376750 5.133001 5.001361 9.872608 6.121776 45 H 2.554009 3.920567 3.531826 8.118952 4.475500 46 H 2.763873 4.791880 4.182583 8.565436 5.078164 47 H 2.689460 4.480679 4.393184 9.430166 5.579117 48 H 3.434347 5.703810 5.399267 10.233721 6.521387 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410250 1.402021 0.000000 24 C 2.789551 2.427477 1.401028 0.000000 25 C 2.414927 2.789228 2.410073 1.385614 0.000000 26 C 8.029837 9.070082 9.022072 7.912919 6.702920 27 C 8.693249 9.599895 9.352084 8.129329 7.045432 28 C 10.076008 10.982805 10.710606 9.466025 8.406709 29 C 10.838940 11.845389 11.699434 10.509508 9.368842 30 C 10.322865 11.429335 11.446293 10.351034 9.121263 31 C 8.969481 10.099858 10.178310 9.135468 7.873835 32 H 7.939021 8.387862 8.110771 7.339718 6.831366 33 H 9.098108 10.062743 10.119364 9.214759 8.156982 34 H 5.101017 5.995359 5.840240 4.722503 3.528438 35 H 6.800725 8.069933 8.397431 7.540879 6.166351 36 H 2.928364 4.248955 5.272090 5.286925 4.290643 37 H 1.085028 2.132672 3.388504 3.874360 3.403291 38 H 2.146692 1.084618 2.158917 3.409832 3.873819 39 H 3.874297 3.410106 2.158093 1.084755 2.147949 40 H 3.396742 3.873436 3.393724 2.142625 1.084236 41 H 8.244168 9.036156 8.657090 7.382269 6.399700 42 H 11.916238 12.911637 12.736769 11.526265 10.407592 43 H 11.054400 12.213074 12.312991 11.263583 10.001172 44 H 7.088289 8.245467 8.555127 7.777264 6.541429 45 H 5.418790 6.517605 6.812285 6.091606 4.901991 46 H 6.433338 7.420283 7.299468 6.144285 4.914452 47 H 6.774328 7.930607 8.086437 7.123887 5.812442 48 H 7.826041 8.928274 8.927611 7.815937 6.534486 26 27 28 29 30 26 C 0.000000 27 C 1.395114 0.000000 28 C 2.408649 1.386032 0.000000 29 C 2.827395 2.429393 1.385717 0.000000 30 C 2.444361 2.786229 2.381948 1.390783 0.000000 31 C 1.396015 2.380249 2.723144 2.395679 1.385005 32 H 5.616999 5.600280 6.418052 7.181287 7.195061 33 H 3.148186 3.671440 4.080037 4.070559 3.593976 34 H 3.193355 3.609428 4.993921 5.875550 5.631677 35 H 2.762252 4.039790 4.996865 5.053551 4.100493 36 H 7.294735 8.306247 9.593919 10.024453 9.210407 37 H 8.335114 9.139769 10.509555 11.158861 10.518327 38 H 10.049398 10.624780 12.009896 12.843098 12.380937 39 H 8.134570 8.165886 9.448194 10.584139 10.567719 40 H 5.881868 6.107780 7.446582 8.457766 8.302198 41 H 2.147060 1.082844 2.147934 3.404945 3.868985 42 H 3.911345 3.405909 2.148279 1.084146 2.164125 43 H 3.411624 3.870108 3.379834 2.164119 1.084410 44 H 2.741480 3.991133 4.929626 4.985900 4.050964 45 H 3.459927 4.486557 5.711418 6.135281 5.431379 46 H 3.321474 3.651599 4.732694 5.438273 5.221280 47 H 4.004048 4.723087 5.635240 5.956366 5.402261 48 H 2.662817 3.187385 3.923779 4.232265 3.844792 31 32 33 34 35 31 C 0.000000 32 H 6.462272 0.000000 33 H 3.094691 4.161869 0.000000 34 H 4.431182 5.025257 4.972291 0.000000 35 H 2.829441 7.117618 4.766759 3.474759 0.000000 36 H 7.850692 8.751138 8.539112 5.213596 5.205087 37 H 9.141524 8.401805 9.277431 5.630949 6.814745 38 H 11.035401 9.147797 10.905304 7.019919 8.938856 39 H 9.429649 7.386374 9.488161 5.010566 8.078676 40 H 7.114191 6.459889 7.566488 2.740706 5.624340 41 H 3.368899 5.262289 4.235257 3.170692 4.520378 42 H 3.389609 7.961239 4.837520 6.929740 6.060444 43 H 2.135752 7.984520 4.096806 6.552643 4.572613 44 H 2.806254 5.154043 2.676915 3.641735 2.557136 45 H 4.104317 4.599019 3.786409 2.554991 3.024839 46 H 4.246249 7.405409 6.245162 2.639611 3.062179 47 H 4.424460 8.586945 6.822191 3.871201 2.512248 48 H 3.062669 7.870147 5.725433 3.737037 2.475280 36 37 38 39 40 36 H 0.000000 37 H 2.305715 0.000000 38 H 4.708060 2.456705 0.000000 39 H 6.301471 4.959077 4.305446 0.000000 40 H 4.763235 4.299912 4.958039 2.472653 0.000000 41 H 8.202919 8.801557 10.082811 7.316892 5.416927 42 H 11.087463 12.241997 13.914648 11.559380 9.476354 43 H 9.723224 11.166667 13.133445 11.532485 9.223832 44 H 6.023657 7.103035 9.054654 8.290855 6.097104 45 H 4.825695 5.525067 7.338134 6.661193 4.587754 46 H 5.803305 6.868477 8.445028 6.372012 4.036589 47 H 5.371427 6.958667 8.858889 7.543725 5.157141 48 H 6.700581 8.105850 9.917430 8.081365 5.696884 41 42 43 44 45 41 H 0.000000 42 H 4.290360 0.000000 43 H 4.952942 2.522152 0.000000 44 H 4.477409 5.985875 4.529220 0.000000 45 H 4.562644 7.194283 6.082698 1.772414 0.000000 46 H 3.490623 6.393450 6.056565 4.762128 4.403924 47 H 4.891526 6.870338 5.982172 4.903959 4.822639 48 H 3.550475 5.129177 4.542218 4.412026 4.736055 46 47 48 46 H 0.000000 47 H 1.775453 0.000000 48 H 1.775035 1.771178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303485 0.0724278 0.0656467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9687274999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000230 -0.000125 0.000202 Rot= 1.000000 0.000006 -0.000006 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2856 2396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133197 A.U. after 6 cycles NFock= 6 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 0.000008241 -0.000000828 -0.000001820 2 9 -0.000005507 0.000002737 0.000001625 3 9 -0.000007326 0.000002633 0.000004759 4 8 -0.000008889 0.000001369 0.000008176 5 7 0.000008063 -0.000013956 0.000009420 6 7 -0.000004867 -0.000009023 -0.000005424 7 7 -0.000003071 -0.000006480 -0.000001526 8 7 0.000012067 -0.000005688 0.000007041 9 7 0.000000721 -0.000003332 -0.000000843 10 6 -0.000004440 0.000011094 -0.000000132 11 6 0.000005555 0.000011907 -0.000003841 12 6 -0.000000007 0.000016926 0.000007051 13 6 0.000003389 -0.000017401 0.000007770 14 6 0.000011054 0.000009593 0.000001717 15 6 -0.000008325 -0.000001342 -0.000002023 16 6 -0.000023596 0.000000313 -0.000000394 17 6 0.000000691 -0.000003102 0.000006754 18 6 -0.000002058 0.000003994 -0.000008824 19 6 -0.000004741 0.000001672 -0.000002037 20 6 0.000000221 -0.000000032 -0.000004247 21 6 0.000001796 -0.000003653 0.000007228 22 6 -0.000009382 0.000003531 -0.000000303 23 6 0.000008523 -0.000005599 -0.000003364 24 6 -0.000001902 -0.000000749 -0.000000134 25 6 0.000000279 0.000000296 -0.000002028 26 6 0.000004449 0.000002429 -0.000006197 27 6 -0.000003407 -0.000001089 0.000002774 28 6 0.000009236 -0.000000856 -0.000012508 29 6 -0.000000562 0.000000761 0.000003577 30 6 -0.000002016 0.000001087 0.000004679 31 6 0.000004928 -0.000000351 -0.000008170 32 1 -0.000000377 -0.000002628 0.000001003 33 1 0.000003124 -0.000001421 -0.000000719 34 1 0.000002515 0.000006143 -0.000011908 35 1 0.000002086 0.000003013 -0.000000259 36 1 -0.000003023 0.000001582 -0.000000960 37 1 0.000000362 -0.000000930 -0.000000069 38 1 -0.000000265 -0.000001384 0.000000073 39 1 0.000000355 -0.000001400 -0.000002080 40 1 0.000001092 -0.000001465 0.000000258 41 1 -0.000000962 0.000000719 0.000002109 42 1 0.000000515 0.000001165 -0.000000030 43 1 0.000000181 0.000001486 0.000000608 44 1 0.000001765 -0.000001194 0.000004498 45 1 0.000000163 -0.000001713 -0.000000787 46 1 0.000001835 0.000000505 0.000000944 47 1 0.000001626 0.000001439 0.000000076 48 1 -0.000000113 -0.000000776 -0.000001517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023596 RMS 0.000005439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013580 RMS 0.000002752 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= -1.54D-08 DEPred=-1.27D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.77D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00160 0.00284 0.00331 0.00388 0.00752 Eigenvalues --- 0.00889 0.00960 0.01314 0.01590 0.01635 Eigenvalues --- 0.01803 0.01883 0.02049 0.02073 0.02078 Eigenvalues --- 0.02138 0.02148 0.02180 0.02182 0.02185 Eigenvalues --- 0.02193 0.02210 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02277 0.02411 Eigenvalues --- 0.02481 0.02484 0.02618 0.03113 0.04525 Eigenvalues --- 0.04689 0.04944 0.05188 0.05463 0.05562 Eigenvalues --- 0.05639 0.05931 0.06217 0.06585 0.07000 Eigenvalues --- 0.07333 0.08440 0.08548 0.09667 0.12761 Eigenvalues --- 0.15507 0.15591 0.15748 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16026 0.16058 0.16200 0.16822 0.18421 Eigenvalues --- 0.19136 0.19597 0.20720 0.22029 0.22337 Eigenvalues --- 0.22788 0.22860 0.23019 0.23451 0.23750 Eigenvalues --- 0.23962 0.24637 0.24887 0.24975 0.25025 Eigenvalues --- 0.25034 0.25093 0.25823 0.25951 0.26996 Eigenvalues --- 0.27795 0.28920 0.29454 0.29941 0.30839 Eigenvalues --- 0.31918 0.33439 0.34279 0.34477 0.34530 Eigenvalues --- 0.34592 0.34691 0.34801 0.34903 0.35325 Eigenvalues --- 0.35419 0.35451 0.35484 0.35485 0.35513 Eigenvalues --- 0.35666 0.35854 0.35968 0.36183 0.36477 Eigenvalues --- 0.40154 0.40385 0.41059 0.41746 0.42462 Eigenvalues --- 0.43109 0.43743 0.45512 0.46636 0.46664 Eigenvalues --- 0.46886 0.47043 0.47324 0.47675 0.47752 Eigenvalues --- 0.48009 0.48144 0.50486 0.51571 0.52396 Eigenvalues --- 0.53796 0.54442 0.56627 0.56987 0.60298 Eigenvalues --- 0.65218 0.67849 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.30262198D-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: 1.51911 -0.48288 -0.03622 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035455 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27805 -0.00001 -0.00002 -0.00002 -0.00003 3.27802 R2 3.23721 -0.00000 -0.00001 -0.00000 -0.00001 3.23720 R3 2.55620 0.00001 -0.00000 0.00001 0.00001 2.55620 R4 2.53797 -0.00001 -0.00000 -0.00001 -0.00001 2.53796 R5 2.65042 -0.00001 0.00001 -0.00002 -0.00001 2.65041 R6 1.84685 -0.00001 0.00002 -0.00002 0.00000 1.84685 R7 2.54840 -0.00001 0.00000 -0.00001 -0.00001 2.54838 R8 2.54078 0.00001 0.00000 0.00001 0.00001 2.54080 R9 2.73030 -0.00001 0.00000 -0.00002 -0.00002 2.73028 R10 2.49598 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56474 -0.00000 -0.00000 -0.00000 -0.00001 2.56473 R12 2.49725 -0.00001 0.00000 -0.00001 -0.00001 2.49724 R13 2.46487 0.00001 0.00001 0.00001 0.00002 2.46489 R14 2.60318 -0.00000 0.00000 -0.00001 -0.00000 2.60318 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93347 0.00001 -0.00000 0.00002 0.00002 2.93349 R19 2.06209 -0.00000 0.00000 -0.00001 -0.00001 2.06208 R20 2.06244 -0.00000 -0.00000 0.00000 -0.00000 2.06244 R21 2.95537 -0.00000 0.00001 -0.00002 -0.00001 2.95536 R22 2.87912 0.00001 0.00000 0.00003 0.00003 2.87915 R23 2.89677 0.00000 0.00000 0.00001 0.00001 2.89678 R24 2.84070 0.00000 0.00000 0.00001 0.00001 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 0.00000 2.06641 R26 2.06452 0.00000 0.00000 0.00000 0.00001 2.06452 R27 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77558 0.00000 0.00000 -0.00000 -0.00000 2.77558 R32 2.69993 -0.00000 -0.00000 -0.00000 -0.00001 2.69992 R33 2.65013 0.00001 0.00001 0.00000 0.00001 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61651 -0.00001 -0.00000 -0.00001 -0.00001 2.61650 R36 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64944 0.00001 0.00000 0.00001 0.00001 2.64945 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 0.00000 -0.00000 -0.00000 -0.00000 2.64756 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00001 2.63638 R44 2.63809 0.00000 0.00000 0.00001 0.00001 2.63810 R45 2.61922 0.00001 0.00000 0.00001 0.00001 2.61923 R46 2.04628 0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61728 -0.00000 -0.00000 -0.00001 -0.00001 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56488 0.00000 0.00000 0.00001 0.00001 1.56489 A2 1.85605 0.00000 -0.00001 0.00000 -0.00001 1.85604 A3 1.91392 0.00000 -0.00001 0.00001 0.00001 1.91393 A4 2.11181 -0.00000 0.00000 -0.00001 -0.00001 2.11181 A5 2.25688 -0.00000 0.00001 -0.00001 0.00000 2.25688 A6 1.78794 -0.00000 0.00001 -0.00001 -0.00001 1.78794 A7 1.78468 -0.00000 0.00000 -0.00000 0.00000 1.78468 A8 1.95979 -0.00000 0.00001 -0.00001 -0.00000 1.95978 A9 2.01002 0.00000 -0.00001 0.00001 0.00001 2.01002 A10 2.12161 -0.00000 0.00000 -0.00002 -0.00001 2.12160 A11 2.15153 0.00000 0.00000 0.00000 0.00001 2.15154 A12 1.92821 -0.00000 0.00000 -0.00001 -0.00001 1.92820 A13 2.14582 0.00000 -0.00000 0.00001 0.00001 2.14583 A14 2.20909 0.00000 -0.00000 0.00000 -0.00000 2.20909 A15 1.96624 -0.00001 0.00000 -0.00003 -0.00003 1.96621 A16 1.89869 0.00000 0.00003 0.00001 0.00003 1.89873 A17 1.85924 0.00000 -0.00001 0.00000 -0.00001 1.85923 A18 1.92929 0.00000 0.00001 0.00002 0.00002 1.92931 A19 1.91259 -0.00000 -0.00002 0.00000 -0.00001 1.91258 A20 1.89536 -0.00000 -0.00001 -0.00000 -0.00001 1.89535 A21 1.91712 -0.00000 -0.00001 -0.00001 -0.00002 1.91711 A22 1.92659 0.00000 0.00001 0.00000 0.00002 1.92661 A23 1.87225 -0.00000 0.00001 -0.00002 -0.00001 1.87224 A24 1.90758 0.00000 -0.00000 0.00001 0.00001 1.90759 A25 1.91395 0.00000 -0.00001 0.00001 0.00001 1.91396 A26 1.92613 -0.00000 -0.00001 0.00000 -0.00001 1.92613 A27 1.94607 0.00000 -0.00000 0.00001 0.00001 1.94608 A28 1.92701 0.00001 -0.00000 0.00004 0.00004 1.92705 A29 1.88488 -0.00000 -0.00000 -0.00002 -0.00003 1.88485 A30 1.91086 -0.00001 0.00000 -0.00003 -0.00003 1.91083 A31 1.90311 0.00000 0.00001 0.00000 0.00001 1.90312 A32 1.89079 0.00000 -0.00000 -0.00000 -0.00000 1.89079 A33 1.92401 -0.00000 -0.00001 -0.00002 -0.00003 1.92398 A34 1.92600 0.00000 0.00001 0.00000 0.00001 1.92601 A35 1.93077 0.00000 0.00000 0.00002 0.00002 1.93079 A36 1.89655 0.00000 0.00000 -0.00000 -0.00000 1.89655 A37 1.89611 -0.00000 -0.00000 -0.00000 -0.00001 1.89610 A38 1.88954 -0.00000 -0.00000 0.00000 0.00000 1.88954 A39 1.98254 -0.00000 -0.00000 -0.00000 -0.00000 1.98254 A40 2.14392 0.00000 0.00002 0.00000 0.00002 2.14394 A41 2.15644 -0.00000 -0.00001 -0.00001 -0.00002 2.15642 A42 1.92753 -0.00000 0.00001 -0.00001 -0.00000 1.92753 A43 2.10630 -0.00000 -0.00002 -0.00001 -0.00003 2.10627 A44 2.24910 0.00001 0.00001 0.00002 0.00003 2.24913 A45 1.98995 0.00000 -0.00002 0.00001 -0.00000 1.98995 A46 2.08841 -0.00000 0.00000 -0.00001 -0.00000 2.08841 A47 2.20473 -0.00000 0.00001 -0.00001 0.00000 2.20474 A48 2.11497 -0.00000 -0.00000 -0.00000 -0.00001 2.11497 A49 2.09302 0.00000 0.00002 0.00000 0.00002 2.09304 A50 2.07519 0.00000 -0.00001 0.00000 -0.00001 2.07518 A51 2.10846 0.00000 0.00001 0.00000 0.00001 2.10847 A52 2.09871 0.00000 0.00001 -0.00000 0.00001 2.09871 A53 2.07588 -0.00000 -0.00002 0.00000 -0.00001 2.07586 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 -0.00000 0.00000 0.00000 2.09941 A56 2.09372 0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A58 2.09509 0.00000 0.00001 0.00001 0.00001 2.09510 A59 2.09434 0.00000 -0.00000 -0.00000 -0.00001 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00001 2.08976 A61 2.09364 0.00000 0.00000 -0.00000 0.00000 2.09364 A62 2.09979 -0.00000 -0.00000 -0.00000 -0.00001 2.09978 A63 2.10856 -0.00000 0.00001 -0.00000 0.00000 2.10856 A64 2.08288 0.00000 0.00001 0.00001 0.00002 2.08290 A65 2.09171 -0.00000 -0.00002 -0.00000 -0.00002 2.09169 A66 2.10019 -0.00000 -0.00000 -0.00002 -0.00002 2.10018 A67 2.14028 0.00000 -0.00000 0.00002 0.00002 2.14030 A68 2.04261 -0.00000 0.00000 -0.00001 -0.00000 2.04261 A69 2.09454 0.00000 -0.00000 0.00001 0.00000 2.09455 A70 2.08688 -0.00000 -0.00001 -0.00001 -0.00002 2.08686 A71 2.10177 0.00000 0.00001 0.00001 0.00002 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13702 -0.00000 -0.00000 -0.00001 -0.00001 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00001 2.06233 A76 2.10102 -0.00000 -0.00000 -0.00000 -0.00001 2.10101 A77 2.11985 -0.00000 -0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 -0.00000 0.00000 -0.00000 2.08260 A79 2.11946 -0.00000 -0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08272 0.00000 -0.00001 0.00001 0.00001 2.08273 A82 2.05318 -0.00000 0.00001 -0.00001 -0.00001 2.05318 A83 2.14728 0.00000 -0.00000 0.00000 -0.00000 2.14728 A84 3.14139 0.00000 0.00001 0.00001 0.00002 3.14141 A85 3.14195 0.00000 -0.00006 0.00005 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 0.00000 0.00001 0.00085 D2 3.11762 -0.00000 -0.00001 -0.00003 -0.00004 3.11758 D3 0.00668 0.00000 -0.00002 0.00000 -0.00002 0.00666 D4 -3.11299 -0.00000 -0.00003 -0.00000 -0.00003 -3.11302 D5 1.27928 -0.00000 -0.00007 -0.00000 -0.00008 1.27921 D6 -0.82541 -0.00000 -0.00007 -0.00001 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0.00004 -0.02908 D79 -0.00979 -0.00000 0.00003 -0.00000 0.00002 -0.00977 D80 3.11354 0.00000 0.00004 -0.00000 0.00004 3.11358 D81 -3.13385 0.00000 -0.00003 0.00001 -0.00002 -3.13387 D82 -0.00084 0.00000 -0.00004 0.00000 -0.00003 -0.00087 D83 0.00670 0.00000 -0.00002 0.00000 -0.00002 0.00668 D84 3.13970 -0.00000 -0.00003 0.00000 -0.00003 3.13967 D85 0.00620 0.00000 -0.00001 0.00000 -0.00001 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11736 -0.00000 -0.00003 0.00000 -0.00002 -3.11739 D88 0.01499 -0.00000 -0.00001 0.00000 -0.00001 0.01498 D89 3.13873 0.00000 -0.00000 0.00001 0.00000 3.13873 D90 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00058 D91 0.00634 0.00000 -0.00002 0.00001 -0.00001 0.00633 D92 -3.13180 -0.00000 -0.00002 0.00000 -0.00002 -3.13182 D93 3.14142 -0.00000 0.00001 -0.00001 0.00000 3.14142 D94 0.00353 -0.00000 0.00000 -0.00001 -0.00000 0.00353 D95 -0.00363 -0.00000 0.00001 -0.00000 0.00001 -0.00362 D96 -3.14151 -0.00000 0.00001 -0.00000 0.00001 -3.14151 D97 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13304 0.00000 0.00001 0.00000 0.00001 -3.13302 D99 3.13780 0.00000 0.00001 -0.00000 0.00001 3.13780 D100 0.00483 0.00000 0.00002 0.00000 0.00002 0.00485 D101 -3.12672 -0.00000 0.00001 -0.00000 0.00001 -3.12672 D102 0.01501 -0.00000 0.00001 -0.00002 -0.00001 0.01500 D103 0.00036 0.00000 -0.00000 0.00002 0.00002 0.00037 D104 -3.14109 0.00000 -0.00000 -0.00000 -0.00001 -3.14110 D105 -0.01176 -0.00000 -0.00002 -0.00000 -0.00002 -0.01178 D106 3.12690 0.00000 -0.00001 -0.00000 -0.00002 3.12688 D107 -3.13848 -0.00000 -0.00001 -0.00002 -0.00003 -3.13851 D108 0.00017 -0.00000 0.00000 -0.00002 -0.00002 0.00015 D109 3.14074 -0.00000 0.00001 -0.00001 -0.00001 3.14073 D110 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D111 -0.00100 0.00000 0.00001 0.00001 0.00001 -0.00098 D112 3.14080 0.00000 0.00000 0.00002 0.00002 3.14082 D113 -3.14101 -0.00000 -0.00000 -0.00000 -0.00001 -3.14101 D114 0.00057 0.00000 -0.00001 0.00001 0.00000 0.00057 D115 0.00039 -0.00000 0.00000 -0.00002 -0.00002 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00001 -0.00001 -3.14123 D117 0.00015 0.00000 -0.00000 0.00001 0.00001 0.00016 D118 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14079 D119 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D120 0.00081 0.00000 0.00000 0.00000 0.00001 0.00082 D121 3.13827 0.00000 0.00001 0.00001 0.00002 3.13829 D122 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D123 -0.00395 0.00000 0.00001 0.00001 0.00001 -0.00394 D124 3.14053 0.00000 -0.00000 0.00001 0.00001 3.14054 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002174 0.000006 NO RMS Displacement 0.000355 0.000004 NO Predicted change in Energy=-5.838188D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964543 7.976472 6.695269 2 9 0 -1.994962 10.815038 2.800229 3 9 0 2.386897 9.360564 -0.036140 4 8 0 1.081003 8.426328 4.479392 5 7 0 1.111847 11.203867 5.090650 6 7 0 2.122326 10.931277 5.941065 7 7 0 2.691580 12.622559 4.553031 8 7 0 -0.489735 7.380848 6.490409 9 7 0 3.765588 4.212729 11.970517 10 6 0 3.042721 11.806815 5.579308 11 6 0 1.468290 12.209141 4.272031 12 6 0 -0.110374 10.433816 5.116166 13 6 0 -0.055302 9.193631 4.184151 14 6 0 -1.352927 8.342726 4.378942 15 6 0 -1.366075 7.118836 3.456045 16 6 0 -1.476032 7.894099 5.808384 17 6 0 -2.183998 7.277316 8.050438 18 6 0 -0.864712 7.031794 7.769149 19 6 0 2.980483 4.692735 11.260202 20 6 0 0.122879 6.437275 8.679375 21 6 0 -0.115351 6.360490 10.059250 22 6 0 0.815519 5.786917 10.908717 23 6 0 2.015218 5.282371 10.387341 24 6 0 2.268703 5.360308 9.011643 25 6 0 1.328056 5.933241 8.170893 26 6 0 0.068870 9.646689 2.734800 27 6 0 1.185297 9.289610 1.978214 28 6 0 1.299814 9.720201 0.665745 29 6 0 0.335957 10.505998 0.054427 30 6 0 -0.782557 10.869213 0.796912 31 6 0 -0.895177 10.438636 2.108455 32 1 0 4.000038 11.861679 6.080344 33 1 0 0.813837 12.605660 3.508238 34 1 0 0.898201 7.980003 5.329398 35 1 0 -2.211575 8.977150 4.142381 36 1 0 -2.733979 7.069935 8.957233 37 1 0 -1.029230 6.767211 10.479590 38 1 0 0.623831 5.734482 11.974974 39 1 0 3.197096 4.969660 8.608931 40 1 0 1.518892 5.987289 7.104955 41 1 0 1.958272 8.675641 2.423302 42 1 0 0.459523 10.823796 -0.974703 43 1 0 -1.569390 11.482075 0.371188 44 1 0 -0.941497 11.084367 4.839127 45 1 0 -0.251460 10.109486 6.148661 46 1 0 -0.485126 6.498862 3.638020 47 1 0 -2.260486 6.516961 3.635604 48 1 0 -1.365612 7.427212 2.407714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916186 0.000000 3 F 8.710079 5.418595 0.000000 4 O 4.634536 4.241119 4.792513 0.000000 5 N 5.441309 3.879366 5.595310 2.844172 0.000000 6 N 5.930931 5.179809 6.185799 3.081495 1.348547 7 N 7.626732 5.320068 5.638611 4.495302 2.190269 8 N 2.553705 5.260874 7.402035 2.757614 4.374913 9 N 9.342840 12.683398 13.136239 9.004352 10.161245 10 C 7.211388 5.838249 6.160155 4.060277 2.081011 11 C 6.590719 4.012958 5.245814 3.808237 1.344531 12 C 4.083918 3.010077 5.825331 2.419684 1.444802 13 C 4.031238 2.882097 4.878837 1.402537 2.495000 14 C 2.845491 3.002810 5.874966 2.437437 3.842886 15 C 3.712575 3.806245 5.595131 2.957189 5.049704 16 C 1.734651 4.224947 7.157597 2.930515 4.262256 17 C 1.713054 6.333712 9.519755 4.973211 5.919522 18 C 2.540655 6.346697 8.770328 4.068541 5.337352 19 C 8.183207 11.567575 12.237169 7.970390 9.162424 20 C 3.979696 7.629838 9.467396 4.744912 6.047925 21 C 4.695281 8.721773 10.824906 6.069083 7.046368 22 C 6.069281 9.946275 11.620244 6.955084 7.954939 23 C 6.759260 10.210593 11.199051 6.757298 7.995945 24 C 6.292596 9.301322 9.893351 5.599322 7.131598 25 C 4.977818 7.982382 8.956733 4.461355 6.108530 26 C 5.260849 2.372493 3.623979 2.357392 3.010421 27 C 6.418420 3.621697 2.346593 2.648023 3.654728 28 C 7.588182 4.075566 1.343030 4.033100 4.670801 29 C 7.835343 3.614986 2.350866 4.945750 5.143207 30 C 6.922401 2.342252 3.607691 4.795958 4.704992 31 C 5.602088 1.352685 4.066145 3.684565 3.675216 32 H 7.998648 6.913366 6.802145 4.783874 3.123117 33 H 6.772201 3.405430 5.056459 4.298992 2.134915 34 H 4.097122 4.775407 5.736825 0.977309 3.239745 35 H 2.843512 2.286072 6.225189 3.355302 4.111279 36 H 2.447743 7.244352 10.599580 6.036965 6.843262 37 H 4.419144 8.734422 11.356759 6.573289 7.301287 38 H 6.765961 10.809536 12.669795 7.977392 8.806034 39 H 7.118203 9.739965 9.730041 5.786146 7.455997 40 H 4.921979 7.361046 7.945291 3.610296 5.606763 41 H 6.555352 4.510781 2.588763 2.249281 3.771354 42 H 8.869045 4.502742 2.595519 5.990096 6.112160 43 H 7.364083 2.554661 4.507652 5.765373 5.435049 44 H 4.146926 2.310721 6.149628 3.359329 2.072140 45 H 3.494188 3.840520 6.765616 2.719363 2.043443 46 H 4.204475 4.648750 5.471499 2.622173 5.176633 47 H 3.462285 4.386550 6.570079 3.939950 5.954568 48 H 4.608839 3.468071 4.877662 3.357977 5.253482 6 7 8 9 10 6 N 0.000000 7 N 2.260780 0.000000 8 N 4.441867 6.430376 0.000000 9 N 9.175700 11.264894 7.627341 0.000000 10 C 1.320818 1.357197 5.735637 9.951895 0.000000 11 C 2.201449 1.321482 5.662815 11.335205 2.085587 12 C 2.431641 3.599815 3.369432 10.035294 3.470106 13 C 3.293664 4.408966 2.965424 10.001803 4.286367 14 C 4.606323 5.891122 2.475601 10.044306 5.723855 15 C 5.734019 6.925237 3.169224 10.357396 6.776642 16 C 4.710651 6.426760 1.304364 8.888135 5.981718 17 C 6.028707 8.035841 2.305415 7.756048 7.344483 18 C 5.241207 7.365275 1.377542 6.858447 6.547080 19 C 8.243122 10.389982 6.482229 1.162472 9.104206 20 C 5.629581 7.866555 2.461138 5.389763 6.853309 21 C 6.546659 8.798342 3.730674 4.829855 7.726950 22 C 7.269783 9.520523 4.875013 3.508332 8.342793 23 C 7.189644 9.400798 5.085713 2.591211 8.169536 24 C 6.362827 8.532195 4.248316 3.508922 7.344214 25 C 5.530222 7.726261 2.867745 4.831031 6.644942 26 C 4.018331 4.363528 4.421614 11.335436 4.647705 27 C 4.390590 4.472932 5.177741 11.501249 4.770139 28 C 5.474691 5.046949 6.527003 12.814451 5.615585 29 C 6.166400 5.501475 7.202096 13.905423 6.288323 30 C 5.908004 5.408538 6.683588 13.778383 6.195415 31 C 4.902746 4.859043 5.358728 12.559654 5.424553 32 H 2.100202 2.150276 6.356419 9.656890 1.081898 33 H 3.230224 2.148906 6.155591 12.278610 3.145697 34 H 3.253097 5.037091 1.906121 8.155900 4.393850 35 H 5.082969 6.123608 3.320564 10.941019 6.138354 36 H 6.898618 8.925543 3.349406 7.712839 8.198699 37 H 6.918812 9.124343 4.071999 5.633695 8.123494 38 H 8.103099 10.334720 5.833610 3.490901 9.144878 39 H 6.619177 8.675986 4.888219 3.492332 7.479915 40 H 5.114860 7.205160 2.520765 5.645387 6.206169 41 H 4.182041 4.544409 4.920425 10.692674 4.576096 42 H 7.113671 6.226835 8.275438 14.906877 7.112968 43 H 6.704900 6.078189 7.445172 14.691828 6.964305 44 H 3.259558 3.955646 4.080058 10.965071 4.116283 45 H 2.520574 4.186055 2.760259 9.208823 3.749228 46 H 5.634636 6.959050 2.985639 9.629406 6.662482 47 H 6.634032 7.914731 3.468684 10.540105 7.738510 48 H 6.076903 6.932159 4.175848 11.318538 6.976628 11 12 13 14 15 11 C 0.000000 12 C 2.521214 0.000000 13 C 3.379698 1.552335 0.000000 14 C 4.787469 2.541672 1.563910 0.000000 15 C 5.883082 3.914317 2.559890 1.532911 0.000000 16 C 5.445090 2.965527 2.519006 1.503239 2.479238 17 C 7.206834 4.782610 4.811630 3.912245 4.669321 18 C 6.669156 4.379623 4.263906 3.667479 4.343018 19 C 10.373892 8.958939 8.918775 8.913620 9.256533 20 C 7.385746 5.359404 5.276010 4.929754 5.474001 21 C 8.378935 6.405161 6.522813 6.142211 6.763262 22 C 9.258330 7.483622 7.588400 7.339774 7.878812 23 C 9.256149 7.670777 7.620011 7.537310 7.927711 24 C 8.367264 6.824605 6.587871 6.593402 6.867947 25 C 7.389703 5.626332 5.332723 5.231843 5.558217 26 C 3.299639 2.514478 1.523581 2.534764 2.994879 27 C 3.723620 3.582556 2.532677 3.619760 3.661385 28 C 4.385032 4.722724 3.806941 4.766792 4.654013 29 C 4.687330 5.081892 4.350863 5.121866 5.093210 30 C 4.351801 4.392876 3.848359 4.420339 4.634308 31 C 3.660836 3.108418 2.562019 3.123697 3.613698 32 H 3.130571 4.456896 5.211508 6.628125 7.627363 33 H 1.081164 2.855959 3.585276 4.860617 5.904233 34 H 4.396435 2.661558 1.921888 2.470327 3.062353 35 H 4.899385 2.735905 2.167515 1.093495 2.153893 36 H 8.125368 5.740452 5.870920 4.948540 5.668917 37 H 8.624732 6.561601 6.816788 6.309115 7.040404 38 H 10.098002 8.346619 8.551249 8.271047 8.857105 39 H 8.614381 7.279819 6.928109 7.069165 7.210667 40 H 6.836627 5.136282 4.614088 4.607231 4.787272 41 H 4.017898 3.823871 2.724588 3.859974 3.813329 42 H 5.519512 6.129890 5.434727 6.172698 6.057315 43 H 4.997269 5.073696 4.697673 5.095534 5.347479 44 H 2.719152 1.091207 2.188429 2.810274 4.221210 45 H 3.299671 1.091394 2.176365 2.732504 4.175707 46 H 6.068368 4.220097 2.782946 2.168382 1.092499 47 H 6.834451 4.707101 3.511168 2.170168 1.092916 48 H 5.862894 4.236862 2.827168 2.173492 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430729 0.000000 18 C 2.227528 1.371102 0.000000 19 C 7.735087 6.607156 5.695979 0.000000 20 C 3.594641 2.534347 1.468775 4.227291 0.000000 21 C 4.719457 3.025755 2.501351 3.715896 1.402393 22 C 5.975351 4.403197 3.772239 2.451091 2.423362 23 C 6.322720 5.203300 4.267248 1.428739 2.798552 24 C 5.541119 4.942204 3.762439 2.451184 2.423803 25 C 4.158043 3.762389 2.485246 3.716611 1.401805 26 C 3.860727 6.240621 5.749254 10.281130 6.755829 27 C 4.868298 7.230033 6.544860 10.512338 7.360034 28 C 6.122640 8.522812 7.897535 11.846628 8.739625 29 C 6.573686 8.983917 8.545679 12.897943 9.538849 30 C 5.869163 8.214585 7.958934 12.719662 9.088186 31 C 4.527862 6.852895 6.606887 11.480008 7.760433 32 H 6.767791 7.946065 7.060144 8.903043 7.156220 33 H 5.721274 7.616419 7.213935 11.287235 8.078802 34 H 2.423591 4.171064 3.155843 7.093410 3.768750 35 H 2.118866 4.261820 4.330346 9.796788 5.699558 36 H 3.489545 1.080631 2.215211 6.603774 2.939236 37 H 4.825938 2.737604 2.728290 4.581551 2.162635 38 H 6.862958 5.066184 4.646261 2.673938 3.406735 39 H 6.183327 5.881612 4.632052 2.674481 3.407295 40 H 3.779760 4.033546 2.685835 4.591100 2.151775 41 H 4.885083 7.125894 6.264945 9.746756 6.893286 42 H 7.638048 10.050816 9.622256 13.915389 10.609247 43 H 6.515013 8.776596 8.662067 13.614959 9.866092 44 H 3.376833 5.133222 5.001427 9.872441 6.121754 45 H 2.554076 3.920796 3.531890 8.118775 4.475464 46 H 2.763885 4.791825 4.182621 8.565640 5.078260 47 H 2.689396 4.480486 4.393112 9.430273 5.579104 48 H 3.434347 5.703733 5.399282 10.233888 6.521451 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410251 1.402027 0.000000 24 C 2.789545 2.427474 1.401026 0.000000 25 C 2.414925 2.789227 2.410076 1.385615 0.000000 26 C 8.029982 9.070185 9.022025 7.912717 6.702712 27 C 8.693364 9.599973 9.352013 8.129102 7.045201 28 C 10.076125 10.982885 10.710536 9.465803 8.406492 29 C 10.839069 11.845477 11.699372 10.509299 9.368639 30 C 10.323016 11.429444 11.446252 10.350847 9.121080 31 C 8.969646 10.099979 10.178282 9.135292 7.873659 32 H 7.939219 8.387913 8.110304 7.338792 6.830539 33 H 9.098423 10.062919 10.119087 9.214077 8.156344 34 H 5.101138 5.995437 5.840182 4.722288 3.528187 35 H 6.800765 8.069956 8.397422 7.540832 6.166302 36 H 2.928305 4.248925 5.272141 5.287024 4.290750 37 H 1.085026 2.132657 3.388499 3.874353 3.403291 38 H 2.146689 1.084618 2.158921 3.409830 3.873818 39 H 3.874292 3.410108 2.158093 1.084756 2.147946 40 H 3.396747 3.873434 3.393716 2.142611 1.084234 41 H 8.244243 9.036198 8.656988 7.382008 6.399432 42 H 11.916363 12.911722 12.736704 11.526055 10.407392 43 H 11.054566 12.213196 12.312964 11.263413 10.001008 44 H 7.088527 8.245605 8.554999 7.776897 6.541073 45 H 5.419060 6.517759 6.812142 6.091189 4.901562 46 H 6.433356 7.420349 7.299650 6.144567 4.914722 47 H 6.774165 7.930507 8.086520 7.124127 5.812677 48 H 7.826050 8.928323 8.927755 7.816151 6.534679 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408655 1.386037 0.000000 29 C 2.827392 2.429390 1.385715 0.000000 30 C 2.444362 2.786229 2.381953 1.390785 0.000000 31 C 1.396021 2.380251 2.723151 2.395676 1.385001 32 H 5.617200 5.600516 6.418335 7.181576 7.195336 33 H 3.147807 3.670851 4.079438 4.070106 3.593746 34 H 3.193364 3.609422 4.993921 5.875550 5.631689 35 H 2.762244 4.039800 4.996896 5.053579 4.100507 36 H 7.294813 8.306286 9.593965 10.024519 9.210505 37 H 8.335406 9.140023 10.509813 11.159135 10.518628 38 H 10.049585 10.624941 12.010061 12.843274 12.381133 39 H 8.134237 8.165519 9.447832 10.583794 10.567403 40 H 5.881499 6.107379 7.446211 8.457423 8.301883 41 H 2.147045 1.082844 2.147948 3.404949 3.868985 42 H 3.911343 3.405906 2.148274 1.084146 2.164126 43 H 3.411627 3.870108 3.379836 2.164119 1.084411 44 H 2.741524 3.991144 4.929660 4.985956 4.051057 45 H 3.459948 4.486545 5.711424 6.135305 5.431433 46 H 3.321375 3.651512 4.732596 5.438149 5.221143 47 H 4.004066 4.723128 5.635295 5.956405 5.402273 48 H 2.662856 3.187496 3.923869 4.232283 3.844738 31 32 33 34 35 31 C 0.000000 32 H 6.462514 0.000000 33 H 3.094529 4.161864 0.000000 34 H 4.431203 5.025209 4.971966 0.000000 35 H 2.829434 7.117608 4.766690 3.474769 0.000000 36 H 7.850802 8.751245 8.539484 5.213650 5.205111 37 H 9.141840 8.402411 9.278153 5.631193 6.814837 38 H 11.035608 9.148113 10.905723 7.020065 8.938900 39 H 9.429347 7.385011 9.487121 5.010231 8.078599 40 H 7.113876 6.458667 7.565468 2.740213 5.624277 41 H 3.368894 5.262471 4.234603 3.170655 4.520371 42 H 3.389606 7.961541 4.837080 6.929740 6.060479 43 H 2.135750 7.984804 4.096742 6.552661 4.572630 44 H 2.806365 5.153989 2.677086 3.641694 2.557131 45 H 4.104384 4.598922 3.786498 2.554919 3.024797 46 H 4.246120 7.405501 6.244768 2.639722 3.062175 47 H 4.424453 8.587021 6.822018 3.871270 2.512319 48 H 3.062604 7.870382 5.725161 3.737200 2.475284 36 37 38 39 40 36 H 0.000000 37 H 2.305512 0.000000 38 H 4.707981 2.456687 0.000000 39 H 6.301597 4.959071 4.305449 0.000000 40 H 4.763399 4.299926 4.958037 2.472626 0.000000 41 H 8.202911 8.801764 10.082935 7.316487 5.416471 42 H 11.087528 12.242267 13.914821 11.559033 9.476019 43 H 9.723344 11.166984 13.133655 11.532187 9.223545 44 H 6.023906 7.103545 9.054934 8.290296 6.096531 45 H 4.825956 5.525638 7.338441 6.660576 4.587063 46 H 5.803231 6.868416 8.445049 6.372375 4.037007 47 H 5.371192 6.958359 8.858704 7.544092 5.157581 48 H 6.700468 8.105797 9.917443 8.081643 5.697176 41 42 43 44 45 41 H 0.000000 42 H 4.290368 0.000000 43 H 4.952943 2.522150 0.000000 44 H 4.477369 5.985932 4.529338 0.000000 45 H 4.562578 7.194307 6.082774 1.772406 0.000000 46 H 3.490573 6.393327 6.056421 4.762121 4.403921 47 H 4.891573 6.870386 5.982173 4.904019 4.822642 48 H 3.550636 5.129195 4.542123 4.412078 4.736097 46 47 48 46 H 0.000000 47 H 1.775454 0.000000 48 H 1.775033 1.771178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303444 0.0724303 0.0656460 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695870863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000115 -0.000113 0.000141 Rot= 1.000000 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2194. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2938 2798. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 6 cycles NFock= 6 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 0.000002352 0.000002306 -0.000001490 2 9 -0.000001591 0.000002267 0.000003119 3 9 -0.000002951 0.000001018 0.000002128 4 8 -0.000005501 -0.000001124 0.000009861 5 7 0.000008402 -0.000011793 -0.000002454 6 7 -0.000006314 0.000003083 0.000002144 7 7 0.000001043 -0.000005418 -0.000001271 8 7 0.000004143 -0.000003437 0.000003705 9 7 0.000000337 -0.000003352 -0.000000012 10 6 0.000002480 0.000002299 -0.000001662 11 6 -0.000001326 0.000011257 0.000004169 12 6 -0.000001401 0.000005728 0.000002103 13 6 -0.000000970 -0.000011544 0.000003775 14 6 0.000005152 0.000008400 0.000001208 15 6 -0.000002422 -0.000000078 -0.000001424 16 6 -0.000004832 -0.000001827 -0.000000891 17 6 0.000000082 -0.000004912 0.000004730 18 6 -0.000001060 0.000005243 -0.000006710 19 6 -0.000002329 0.000000764 -0.000002938 20 6 -0.000000435 -0.000000539 -0.000000307 21 6 0.000001124 -0.000001939 0.000003676 22 6 -0.000004569 0.000000702 -0.000000024 23 6 0.000003129 -0.000003210 -0.000002047 24 6 -0.000000091 -0.000001563 -0.000000112 25 6 -0.000000175 -0.000000904 -0.000001469 26 6 -0.000000373 0.000001905 -0.000001802 27 6 -0.000001820 0.000000646 0.000000973 28 6 0.000004645 -0.000000179 -0.000004983 29 6 -0.000001011 0.000001139 0.000001675 30 6 -0.000000501 0.000001309 0.000001151 31 6 0.000004100 -0.000002237 -0.000001117 32 1 0.000000596 -0.000001926 0.000000513 33 1 0.000001581 -0.000000663 0.000000249 34 1 0.000001243 0.000005492 -0.000012636 35 1 0.000000394 0.000001177 -0.000000714 36 1 -0.000001243 0.000000876 -0.000000372 37 1 0.000000118 -0.000000432 -0.000000412 38 1 -0.000000156 -0.000001182 -0.000000387 39 1 -0.000000384 -0.000001281 -0.000001517 40 1 -0.000000142 -0.000000391 -0.000000395 41 1 -0.000000161 0.000000260 0.000000117 42 1 0.000000208 0.000001202 0.000000071 43 1 0.000000364 0.000001300 0.000000993 44 1 0.000000411 0.000000687 0.000001305 45 1 0.000000292 -0.000001234 -0.000000820 46 1 -0.000000051 0.000000116 0.000000272 47 1 0.000000008 0.000001499 0.000000523 48 1 -0.000000394 0.000000489 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012636 RMS 0.000003257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013678 RMS 0.000001527 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.01D-09 DEPred=-5.84D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.23D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00166 0.00250 0.00330 0.00387 0.00737 Eigenvalues --- 0.00905 0.00972 0.01314 0.01491 0.01632 Eigenvalues --- 0.01804 0.01898 0.02054 0.02078 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02192 Eigenvalues --- 0.02200 0.02211 0.02214 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02279 0.02444 Eigenvalues --- 0.02469 0.02490 0.03032 0.03357 0.04532 Eigenvalues --- 0.04671 0.04985 0.05203 0.05467 0.05554 Eigenvalues --- 0.05627 0.05940 0.06327 0.06605 0.07000 Eigenvalues --- 0.07327 0.08458 0.08573 0.09642 0.12705 Eigenvalues --- 0.15111 0.15567 0.15712 0.15944 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16029 0.16045 0.16164 0.16751 0.18507 Eigenvalues --- 0.19024 0.19614 0.20613 0.22031 0.22282 Eigenvalues --- 0.22785 0.22906 0.23263 0.23422 0.23910 Eigenvalues --- 0.24195 0.24646 0.24868 0.24972 0.25009 Eigenvalues --- 0.25044 0.25113 0.25801 0.25958 0.27290 Eigenvalues --- 0.27710 0.28974 0.29473 0.29792 0.30849 Eigenvalues --- 0.31650 0.33535 0.34296 0.34473 0.34533 Eigenvalues --- 0.34590 0.34689 0.34790 0.34838 0.35326 Eigenvalues --- 0.35419 0.35453 0.35484 0.35485 0.35500 Eigenvalues --- 0.35660 0.35847 0.35967 0.36230 0.36441 Eigenvalues --- 0.40238 0.40356 0.41054 0.41759 0.42446 Eigenvalues --- 0.43056 0.43898 0.45515 0.46430 0.46750 Eigenvalues --- 0.46889 0.46931 0.47194 0.47700 0.47766 Eigenvalues --- 0.48021 0.48152 0.50067 0.51627 0.52416 Eigenvalues --- 0.53423 0.54419 0.55848 0.57606 0.59673 Eigenvalues --- 0.63484 0.67894 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.04979254D-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: 1.28560 -0.28560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012931 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27802 -0.00000 -0.00001 -0.00001 -0.00002 3.27800 R2 3.23720 0.00000 -0.00000 0.00000 -0.00000 3.23720 R3 2.55620 0.00000 0.00000 0.00001 0.00001 2.55621 R4 2.53796 -0.00000 -0.00000 -0.00000 -0.00001 2.53795 R5 2.65041 -0.00001 -0.00000 -0.00001 -0.00002 2.65040 R6 1.84685 -0.00001 0.00000 -0.00002 -0.00002 1.84683 R7 2.54838 -0.00000 -0.00000 -0.00001 -0.00001 2.54837 R8 2.54080 0.00000 0.00000 0.00001 0.00001 2.54081 R9 2.73028 0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49723 R13 2.46489 0.00000 0.00001 0.00000 0.00001 2.46490 R14 2.60318 -0.00000 -0.00000 -0.00000 -0.00000 2.60317 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93349 0.00000 0.00001 0.00001 0.00001 2.93350 R19 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06244 -0.00000 -0.00000 -0.00000 -0.00000 2.06244 R21 2.95536 -0.00001 -0.00000 -0.00003 -0.00003 2.95533 R22 2.87915 0.00000 0.00001 0.00000 0.00001 2.87916 R23 2.89678 0.00000 0.00000 0.00000 0.00001 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00001 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06452 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77558 0.00000 -0.00000 0.00000 0.00000 2.77558 R32 2.69992 -0.00000 -0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00001 2.65014 R34 2.64903 0.00000 -0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00001 2.61650 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64945 0.00000 0.00000 0.00000 0.00001 2.64945 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64756 -0.00000 -0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 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 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00001 -0.00000 2.63809 R45 2.61923 0.00000 0.00000 0.00000 0.00001 2.61924 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62821 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000726 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-2.053621D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964526 7.976484 6.695287 2 9 0 -1.994945 10.815067 2.800241 3 9 0 2.386800 9.360422 -0.036219 4 8 0 1.081021 8.426379 4.479405 5 7 0 1.111898 11.203901 5.090624 6 7 0 2.122282 10.931412 5.941176 7 7 0 2.691693 12.622515 4.552987 8 7 0 -0.489712 7.380895 6.490438 9 7 0 3.765552 4.212639 11.970514 10 6 0 3.042737 11.806872 5.579374 11 6 0 1.468395 12.209136 4.271973 12 6 0 -0.110344 10.433888 5.116135 13 6 0 -0.055282 9.193667 4.184155 14 6 0 -1.352904 8.342792 4.378976 15 6 0 -1.366097 7.118889 3.456091 16 6 0 -1.476015 7.894149 5.808416 17 6 0 -2.183997 7.277292 8.050447 18 6 0 -0.864701 7.031810 7.769163 19 6 0 2.980467 4.692683 11.260204 20 6 0 0.122886 6.437278 8.679387 21 6 0 -0.115441 6.360284 10.059237 22 6 0 0.815421 5.786697 10.908698 23 6 0 2.015215 5.282340 10.387346 24 6 0 2.268793 5.360485 9.011678 25 6 0 1.328152 5.933432 8.170932 26 6 0 0.068865 9.646681 2.734782 27 6 0 1.185261 9.289556 1.978174 28 6 0 1.299750 9.720102 0.665684 29 6 0 0.335889 10.505901 0.054376 30 6 0 -0.782599 10.869157 0.796883 31 6 0 -0.895189 10.438619 2.108439 32 1 0 4.000019 11.861754 6.080474 33 1 0 0.814015 12.605585 3.508082 34 1 0 0.898210 7.980056 5.329398 35 1 0 -2.211534 8.977241 4.142415 36 1 0 -2.734001 7.069897 8.957225 37 1 0 -1.029396 6.766847 10.479562 38 1 0 0.623656 5.734098 11.974933 39 1 0 3.197256 4.969986 8.608982 40 1 0 1.519068 5.987634 7.105016 41 1 0 1.958237 8.675593 2.423268 42 1 0 0.459431 10.823668 -0.974767 43 1 0 -1.569433 11.482022 0.371165 44 1 0 -0.941449 11.084453 4.839074 45 1 0 -0.251453 10.109577 6.148632 46 1 0 -0.485141 6.498917 3.638052 47 1 0 -2.260499 6.517018 3.635700 48 1 0 -1.365668 7.427238 2.407752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916200 0.000000 3 F 8.710060 5.418597 0.000000 4 O 4.634544 4.241107 4.792531 0.000000 5 N 5.441360 3.879371 5.595383 2.844147 0.000000 6 N 5.930928 5.179823 6.186051 3.081589 1.348541 7 N 7.626787 5.320110 5.638707 4.495246 2.190268 8 N 2.553702 5.260876 7.402033 2.757625 4.374930 9 N 9.342832 12.683426 13.136296 9.004390 10.161325 10 C 7.211404 5.838279 6.160378 4.060295 2.081007 11 C 6.590796 4.012998 5.245870 3.808193 1.344536 12 C 4.083983 3.010047 5.825359 2.419684 1.444800 13 C 4.031255 2.882091 4.878845 1.402529 2.495002 14 C 2.845489 3.002793 5.874938 2.437430 3.842868 15 C 3.712524 3.806221 5.595081 2.957209 5.049700 16 C 1.734643 4.224945 7.157587 2.930524 4.262273 17 C 1.713054 6.333740 9.519757 4.973237 5.919606 18 C 2.540647 6.346706 8.770330 4.068559 5.337402 19 C 8.183200 11.567597 12.237213 7.970422 9.162490 20 C 3.979689 7.629849 9.467410 4.744933 6.047979 21 C 4.695269 8.721849 10.824983 6.069168 7.046567 22 C 6.069266 9.946343 11.620324 6.955161 7.955123 23 C 6.759255 10.210613 11.199086 6.757327 7.996007 24 C 6.292596 9.301284 9.893324 5.599287 7.131521 25 C 4.977818 7.982334 8.956690 4.461303 6.108428 26 C 5.260858 2.372493 3.623977 2.357394 3.010456 27 C 6.418415 3.621697 2.346593 2.648036 3.654784 28 C 7.588173 4.075573 1.343025 4.033117 4.670872 29 C 7.835330 3.614989 2.350865 4.945757 5.143266 30 C 6.922394 2.342254 3.607691 4.795958 4.705038 31 C 5.602092 1.352689 4.066143 3.684561 3.675252 32 H 7.998638 6.913399 6.802431 4.783908 3.123110 33 H 6.772313 3.405474 5.056362 4.298898 2.134922 34 H 4.097121 4.775381 5.736824 0.977298 3.239730 35 H 2.843531 2.286033 6.225150 3.355284 4.111242 36 H 2.447735 7.244374 10.599582 6.036995 6.843357 37 H 4.419127 8.734549 11.356878 6.573416 7.301592 38 H 6.765944 10.809639 12.669911 7.977499 8.806295 39 H 7.118204 9.739887 9.729967 5.786062 7.455820 40 H 4.921994 7.360944 7.945180 3.610152 5.606514 41 H 6.555342 4.510777 2.588770 2.249292 3.771395 42 H 8.869029 4.502746 2.595519 5.990105 6.112222 43 H 7.364075 2.554662 4.507652 5.765370 5.435088 44 H 4.147028 2.310685 6.149635 3.359331 2.072144 45 H 3.494236 3.840470 6.765648 2.719367 2.043441 46 H 4.204432 4.648719 5.471427 2.622183 5.176617 47 H 3.462191 4.386540 6.570032 3.939956 5.954556 48 H 4.608794 3.468057 4.877623 3.358022 5.253505 6 7 8 9 10 6 N 0.000000 7 N 2.260780 0.000000 8 N 4.441889 6.430369 0.000000 9 N 9.175793 11.264942 7.627343 0.000000 10 C 1.320820 1.357195 5.735635 9.951960 0.000000 11 C 2.201450 1.321480 5.662834 11.335274 2.085585 12 C 2.431634 3.599811 3.369481 10.035389 3.470100 13 C 3.293731 4.408958 2.965437 10.001840 4.286397 14 C 4.606337 5.891101 2.475605 10.044313 5.723850 15 C 5.734088 6.925224 3.169220 10.357389 6.776675 16 C 4.710662 6.426767 1.304369 8.888139 5.981720 17 C 6.028736 8.035919 2.305420 7.756040 7.344525 18 C 5.241232 7.365305 1.377540 6.858449 6.547096 19 C 8.243197 10.390014 6.482229 1.162472 9.104251 20 C 5.629621 7.866582 2.461135 5.389764 6.853331 21 C 6.546835 8.798542 3.730690 4.829852 7.727133 22 C 7.269956 9.520708 4.875024 3.508331 8.342969 23 C 7.189709 9.400827 5.085713 2.591209 8.169572 24 C 6.362758 8.532049 4.248301 3.508924 7.344087 25 C 5.530123 7.726099 2.867723 4.831033 6.644792 26 C 4.018460 4.363563 4.421623 11.335478 4.647800 27 C 4.390795 4.472988 5.177746 11.501298 4.770298 28 C 5.474911 5.047042 6.527008 12.814505 5.615778 29 C 6.166577 5.501579 7.202096 13.905470 6.288494 30 C 5.908126 5.408630 6.683586 13.778423 6.195541 31 C 4.902840 4.859108 5.358731 12.559692 5.424644 32 H 2.100199 2.150277 6.356403 9.656941 1.081898 33 H 3.230226 2.148903 6.155610 12.278676 3.145694 34 H 3.253172 5.037045 1.906131 8.155950 4.393860 35 H 5.082941 6.123579 3.320573 10.941030 6.138324 36 H 6.898648 8.925639 3.349416 7.712848 8.198750 37 H 6.919078 9.124673 4.072030 5.633689 8.123790 38 H 8.103344 10.335006 5.833627 3.490898 9.145146 39 H 6.619016 8.675707 4.888194 3.492340 7.479667 40 H 5.114620 7.204829 2.520730 5.645385 6.205859 41 H 4.182261 4.544431 4.920425 10.692721 4.576249 42 H 7.113856 6.226950 8.275436 14.906926 7.113151 43 H 6.704994 6.078285 7.445169 14.691865 6.964415 44 H 3.259524 3.955655 4.080124 10.965178 4.116269 45 H 2.520529 4.186054 2.760309 9.208937 3.749207 46 H 5.634718 6.959011 2.985634 9.629402 6.662509 47 H 6.634068 7.914715 3.468645 10.540047 7.738523 48 H 6.077015 6.932179 4.175856 11.318546 6.976705 11 12 13 14 15 11 C 0.000000 12 C 2.521216 0.000000 13 C 3.379698 1.552342 0.000000 14 C 4.787462 2.541661 1.563894 0.000000 15 C 5.883079 3.914317 2.559886 1.532915 0.000000 16 C 5.445119 2.965566 2.519018 1.503242 2.479222 17 C 7.206936 4.782711 4.811666 3.912251 4.669278 18 C 6.669212 4.379698 4.263927 3.667477 4.342991 19 C 10.373948 8.959026 8.918806 8.913625 9.256526 20 C 7.385800 5.359483 5.276034 4.929754 5.473982 21 C 8.379143 6.405352 6.522903 6.142232 6.763220 22 C 9.258521 7.483797 7.588481 7.339790 7.878775 23 C 9.256204 7.670862 7.620040 7.537314 7.927703 24 C 8.367166 6.824587 6.587837 6.593389 6.867966 25 C 7.389587 5.626292 5.332673 5.231826 5.558237 26 C 3.299669 2.514489 1.523587 2.534744 2.994851 27 C 3.723657 3.582581 2.532685 3.619736 3.661346 28 C 4.385094 4.722750 3.806953 4.766770 4.653968 29 C 4.687398 5.081900 4.350868 5.121838 5.093159 30 C 4.351869 4.392871 3.848359 4.420312 4.634260 31 C 3.660893 3.108413 2.562020 3.123672 3.613658 32 H 3.130570 4.456887 5.211543 6.628120 7.627408 33 H 1.081163 2.855966 3.585238 4.860596 5.904186 34 H 4.396405 2.661570 1.921868 2.470302 3.062347 35 H 4.899368 2.735863 2.167488 1.093496 2.153898 36 H 8.125485 5.740556 5.870956 4.948541 5.668865 37 H 8.625059 6.561875 6.816928 6.309153 7.040344 38 H 10.098282 8.346849 8.551362 8.271072 8.857055 39 H 8.614169 7.279728 6.928029 7.069139 7.210704 40 H 6.836358 5.136128 4.613963 4.607200 4.787334 41 H 4.017907 3.823894 2.724589 3.859949 3.813299 42 H 5.519584 6.129898 5.434732 6.172671 6.057264 43 H 4.997339 5.073683 4.697671 5.095507 5.347433 44 H 2.719166 1.091207 2.188443 2.810283 4.221216 45 H 3.299678 1.091394 2.176360 2.732472 4.175693 46 H 6.068340 4.220094 2.782927 2.168376 1.092501 47 H 6.834449 4.707093 3.511158 2.170170 1.092915 48 H 5.862915 4.236876 2.827188 2.173506 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227525 1.371103 0.000000 19 C 7.735090 6.607150 5.695981 0.000000 20 C 3.594640 2.534344 1.468776 4.227292 0.000000 21 C 4.719469 3.025734 2.501354 3.715893 1.402396 22 C 5.975358 4.403178 3.772239 2.451091 2.423363 23 C 6.322724 5.203298 4.267252 1.428737 2.798556 24 C 5.541114 4.942212 3.762441 2.451185 2.423803 25 C 4.158034 3.762402 2.485248 3.716612 1.401804 26 C 3.860732 6.240648 5.749269 10.281165 6.755850 27 C 4.868296 7.230049 6.544870 10.512378 7.360053 28 C 6.122636 8.522825 7.897543 11.846671 8.739644 29 C 6.573676 8.983924 8.545682 12.897980 9.538861 30 C 5.869153 8.214597 7.958936 12.719693 9.088197 31 C 4.527859 6.852917 6.606896 11.480039 7.760448 32 H 6.767781 7.946077 7.060137 8.903071 7.156217 33 H 5.721311 7.616552 7.214005 11.287290 8.078865 34 H 2.423589 4.171089 3.155865 7.093454 3.768782 35 H 2.118876 4.261842 4.330354 9.796797 5.699565 36 H 3.489544 1.080631 2.215225 6.603786 2.939252 37 H 4.825960 2.737564 2.728295 4.581546 2.162638 38 H 6.862971 5.066157 4.646263 2.673937 3.406737 39 H 6.183314 5.881625 4.632053 2.674486 3.407295 40 H 3.779749 4.033578 2.685843 4.591097 2.151778 41 H 4.885077 7.125904 6.264951 9.746793 6.893301 42 H 7.638036 10.050820 9.622257 13.915427 10.609258 43 H 6.515002 8.776606 8.662068 13.614988 9.866100 44 H 3.376895 5.133353 5.001523 9.872541 6.121850 45 H 2.554098 3.920901 3.531974 8.118880 4.475559 46 H 2.763871 4.791786 4.182597 8.565636 5.078243 47 H 2.689349 4.480386 4.393038 9.430217 5.579037 48 H 3.434341 5.703697 5.399265 10.233894 6.521443 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410251 1.402031 0.000000 24 C 2.789543 2.427474 1.401024 0.000000 25 C 2.414924 2.789227 2.410076 1.385616 0.000000 26 C 8.030070 9.070266 9.022056 7.912686 6.702667 27 C 8.693448 9.600055 9.352046 8.129073 7.045156 28 C 10.076209 10.982968 10.710571 9.465777 8.406451 29 C 10.839146 11.845554 11.699401 10.509267 9.368593 30 C 10.323092 11.429517 11.446277 10.350813 9.121033 31 C 8.969727 10.100055 10.178308 9.135258 7.873612 32 H 7.939379 8.388071 8.110320 7.338638 6.830365 33 H 9.098643 10.063118 10.119144 9.213980 8.156232 34 H 5.101228 5.995521 5.840224 4.722271 3.528149 35 H 6.800798 8.069982 8.397432 7.540822 6.166287 36 H 2.928282 4.248910 5.272158 5.287060 4.290792 37 H 1.085026 2.132651 3.388498 3.874351 3.403291 38 H 2.146687 1.084618 2.158924 3.409830 3.873819 39 H 3.874291 3.410110 2.158093 1.084757 2.147945 40 H 3.396749 3.873433 3.393713 2.142607 1.084233 41 H 8.244321 9.036276 8.657018 7.381974 6.399382 42 H 11.916439 12.911798 12.736734 11.526025 10.407348 43 H 11.054638 12.213265 12.312986 11.263377 10.000960 44 H 7.088735 8.245795 8.555098 7.776895 6.541053 45 H 5.419274 6.517955 6.812246 6.091186 4.901533 46 H 6.433312 7.420310 7.299644 6.144594 4.914753 47 H 6.774043 7.930394 8.086463 7.124128 5.812686 48 H 7.826026 8.928303 8.927759 7.816177 6.534704 26 27 28 29 30 26 C 0.000000 27 C 1.395110 0.000000 28 C 2.408658 1.386041 0.000000 29 C 2.827390 2.429388 1.385715 0.000000 30 C 2.444359 2.786227 2.381956 1.390786 0.000000 31 C 1.396020 2.380249 2.723154 2.395675 1.384998 32 H 5.617311 5.600708 6.418573 7.181786 7.195486 33 H 3.147754 3.670761 4.079360 4.070057 3.593739 34 H 3.193350 3.609416 4.993918 5.875538 5.631670 35 H 2.762210 4.039764 4.996861 5.053537 4.100462 36 H 7.294839 8.306302 9.593977 10.024524 9.210512 37 H 8.335541 9.140151 10.509940 11.159258 10.518752 38 H 10.049701 10.625058 12.010181 12.843387 12.381243 39 H 8.134158 8.165441 9.447757 10.583717 10.567325 40 H 5.881383 6.107260 7.446101 8.457315 8.301776 41 H 2.147040 1.082844 2.147954 3.404951 3.868983 42 H 3.911341 3.405905 2.148272 1.084146 2.164128 43 H 3.411624 3.870106 3.379839 2.164121 1.084411 44 H 2.741528 3.991153 4.929667 4.985946 4.051037 45 H 3.459949 4.486569 5.711448 6.135308 5.431418 46 H 3.321330 3.651452 4.732530 5.438083 5.221084 47 H 4.004045 4.723094 5.635256 5.956366 5.402239 48 H 2.662848 3.187475 3.923834 4.232238 3.844694 31 32 33 34 35 31 C 0.000000 32 H 6.462618 0.000000 33 H 3.094530 4.161863 0.000000 34 H 4.431183 5.025228 4.971900 0.000000 35 H 2.829390 7.117575 4.766676 3.474739 0.000000 36 H 7.850821 8.751263 8.539638 5.213681 5.205125 37 H 9.141970 8.402683 9.278500 5.631317 6.814890 38 H 11.035719 9.148368 10.906013 7.020174 8.938938 39 H 9.429269 7.384731 9.486906 5.010171 8.078572 40 H 7.113767 6.458335 7.565204 2.740079 5.624247 41 H 3.368890 5.262666 4.234489 3.170650 4.520338 42 H 3.389605 7.961772 4.837033 6.929729 6.060437 43 H 2.135747 7.984936 4.096763 6.552640 4.572587 44 H 2.806352 5.153967 2.677133 3.641709 2.557106 45 H 4.104366 4.598889 3.786527 2.554941 3.024733 46 H 4.246069 7.405545 6.244684 2.639712 3.062174 47 H 4.424427 8.587037 6.821991 3.871244 2.512341 48 H 3.062573 7.870477 5.725121 3.737213 2.475289 36 37 38 39 40 36 H 0.000000 37 H 2.305434 0.000000 38 H 4.707948 2.456682 0.000000 39 H 6.301643 4.959070 4.305451 0.000000 40 H 4.763462 4.299931 4.958037 2.472617 0.000000 41 H 8.202924 8.801883 10.083045 7.316403 5.416343 42 H 11.087528 12.242388 13.914935 11.558959 9.475915 43 H 9.723348 11.167104 13.133762 11.532110 9.223443 44 H 6.024041 7.103841 9.055182 8.290223 6.096409 45 H 4.826064 5.525938 7.338692 6.660504 4.586919 46 H 5.803188 6.868352 8.444996 6.372426 4.037091 47 H 5.371081 6.958195 8.858562 7.544132 5.157667 48 H 6.700420 8.105758 9.917413 8.081684 5.697232 41 42 43 44 45 41 H 0.000000 42 H 4.290371 0.000000 43 H 4.952941 2.522152 0.000000 44 H 4.477378 5.985919 4.529309 0.000000 45 H 4.562606 7.194310 6.082746 1.772405 0.000000 46 H 3.490518 6.393261 6.056366 4.762123 4.403916 47 H 4.891541 6.870346 5.982142 4.904025 4.822610 48 H 3.550630 5.129148 4.542078 4.412087 4.736095 46 47 48 46 H 0.000000 47 H 1.775452 0.000000 48 H 1.775034 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303430 0.0724297 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9648036560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000170 -0.000023 0.000038 Rot= 1.000000 0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2029 956. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2582. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1349 735. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 5 cycles NFock= 5 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 -0.000001448 0.000002088 -0.000001362 2 9 -0.000000226 0.000001541 0.000000861 3 9 -0.000000431 0.000000352 0.000000363 4 8 -0.000001129 0.000000520 0.000004533 5 7 -0.000000047 0.000002825 0.000003163 6 7 0.000001595 -0.000004340 -0.000006127 7 7 0.000000479 0.000001215 0.000003423 8 7 -0.000000440 0.000000238 0.000001095 9 7 0.000000620 -0.000002465 0.000000077 10 6 0.000002036 0.000002027 0.000003157 11 6 0.000002472 -0.000003890 -0.000004034 12 6 -0.000002486 0.000002424 0.000002656 13 6 -0.000000930 -0.000002638 -0.000000324 14 6 -0.000001261 0.000003905 0.000000332 15 6 0.000000121 -0.000000043 -0.000000922 16 6 0.000002101 -0.000000430 -0.000000318 17 6 0.000000573 -0.000001704 0.000001626 18 6 -0.000000253 0.000001077 -0.000003142 19 6 -0.000001917 -0.000001275 -0.000002646 20 6 -0.000000690 -0.000001036 0.000000931 21 6 -0.000000030 -0.000000554 0.000000895 22 6 -0.000000973 -0.000000990 0.000000460 23 6 0.000000200 -0.000001268 -0.000001163 24 6 0.000000861 -0.000001813 -0.000000591 25 6 0.000000019 -0.000001284 -0.000001104 26 6 -0.000000662 0.000001180 0.000000866 27 6 -0.000000930 0.000001082 0.000000313 28 6 0.000001493 0.000000254 -0.000000074 29 6 -0.000001548 0.000001044 0.000000856 30 6 -0.000000032 0.000001528 -0.000000413 31 6 0.000002486 -0.000000033 0.000001228 32 1 0.000000987 -0.000001053 0.000000399 33 1 0.000000568 -0.000000445 0.000000683 34 1 0.000001251 0.000000888 -0.000004429 35 1 -0.000000407 -0.000000519 0.000000557 36 1 0.000000103 0.000000435 -0.000000117 37 1 0.000000178 -0.000000438 -0.000000445 38 1 -0.000000103 -0.000001131 -0.000000605 39 1 -0.000000675 -0.000001220 -0.000001085 40 1 -0.000000661 -0.000000219 -0.000000483 41 1 0.000000279 -0.000000214 -0.000000476 42 1 -0.000000026 0.000001225 0.000000223 43 1 0.000000456 0.000001338 0.000000812 44 1 0.000000349 -0.000000062 0.000000625 45 1 0.000000426 -0.000000533 -0.000000240 46 1 -0.000001019 0.000000124 -0.000000346 47 1 -0.000000674 0.000001313 0.000000154 48 1 -0.000000652 0.000000975 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006127 RMS 0.000001552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004439 RMS 0.000000753 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.28D-09 DEPred=-2.05D-09 R= 6.24D-01 Trust test= 6.24D-01 RLast= 5.26D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00155 0.00254 0.00332 0.00398 0.00729 Eigenvalues --- 0.00906 0.00969 0.01303 0.01389 0.01635 Eigenvalues --- 0.01803 0.01894 0.02047 0.02075 0.02078 Eigenvalues --- 0.02138 0.02147 0.02182 0.02183 0.02190 Eigenvalues --- 0.02195 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02286 0.02433 Eigenvalues --- 0.02467 0.02497 0.03135 0.04410 0.04571 Eigenvalues --- 0.04724 0.04958 0.05271 0.05485 0.05583 Eigenvalues --- 0.05611 0.05945 0.06565 0.06737 0.06998 Eigenvalues --- 0.07332 0.08428 0.08573 0.09604 0.12686 Eigenvalues --- 0.15261 0.15579 0.15749 0.15947 0.15992 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16031 0.16036 0.16190 0.16763 0.18425 Eigenvalues --- 0.18942 0.19687 0.20949 0.22039 0.22215 Eigenvalues --- 0.22867 0.22943 0.23303 0.23404 0.23941 Eigenvalues --- 0.24261 0.24615 0.24727 0.24977 0.24996 Eigenvalues --- 0.25044 0.25191 0.25785 0.25897 0.26965 Eigenvalues --- 0.27768 0.29013 0.29451 0.29782 0.30874 Eigenvalues --- 0.31746 0.33656 0.34281 0.34471 0.34534 Eigenvalues --- 0.34606 0.34683 0.34732 0.34812 0.35327 Eigenvalues --- 0.35419 0.35454 0.35484 0.35494 0.35500 Eigenvalues --- 0.35669 0.35845 0.35965 0.36292 0.36493 Eigenvalues --- 0.40339 0.40443 0.41008 0.41760 0.42425 Eigenvalues --- 0.42997 0.43747 0.45507 0.45964 0.46727 Eigenvalues --- 0.46905 0.46924 0.47281 0.47704 0.47816 Eigenvalues --- 0.48036 0.48208 0.49698 0.51619 0.52420 Eigenvalues --- 0.52639 0.54325 0.54801 0.56902 0.59502 Eigenvalues --- 0.63037 0.68127 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.76590974D-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: 0.60547 0.39453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00001 -0.00001 -0.00000 3.27800 R2 3.23720 0.00000 0.00000 0.00001 0.00001 3.23721 R3 2.55621 0.00000 -0.00000 0.00001 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65040 -0.00000 0.00001 -0.00001 -0.00000 2.65039 R6 1.84683 -0.00000 0.00001 -0.00002 -0.00001 1.84682 R7 2.54837 -0.00000 0.00000 -0.00001 -0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 0.00001 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49723 0.00000 0.00000 -0.00000 0.00000 2.49724 R13 2.46490 0.00000 -0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19675 0.00000 -0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 -0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 -0.00001 0.00001 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00001 -0.00002 -0.00001 2.95533 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00001 0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 -0.00000 0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77558 0.00000 -0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64945 0.00000 -0.00000 0.00001 0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 0.00000 2.64755 R40 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62821 -0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61727 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1.85923 A18 1.92932 0.00000 -0.00000 0.00001 0.00000 1.92933 A19 1.91256 -0.00000 0.00001 -0.00001 -0.00001 1.91255 A20 1.89535 -0.00000 0.00000 0.00000 0.00000 1.89535 A21 1.91711 -0.00000 -0.00000 -0.00000 -0.00000 1.91710 A22 1.92662 0.00000 -0.00001 0.00002 0.00001 1.92663 A23 1.87225 -0.00000 -0.00000 0.00000 -0.00000 1.87225 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90758 A25 1.91396 -0.00000 0.00000 -0.00001 -0.00000 1.91395 A26 1.92611 0.00000 0.00001 -0.00001 -0.00000 1.92611 A27 1.94608 0.00000 -0.00000 0.00001 0.00000 1.94609 A28 1.92708 -0.00000 -0.00001 0.00001 -0.00000 1.92707 A29 1.88483 0.00000 0.00001 -0.00000 0.00001 1.88484 A30 1.91081 0.00000 0.00001 -0.00001 -0.00000 1.91080 A31 1.90312 -0.00000 -0.00000 -0.00000 -0.00000 1.90312 A32 1.89080 0.00000 -0.00000 0.00001 0.00000 1.89080 A33 1.92396 0.00000 0.00001 -0.00000 0.00000 1.92397 A34 1.92601 -0.00000 0.00000 -0.00001 -0.00001 1.92601 A35 1.93080 -0.00000 -0.00001 0.00001 0.00000 1.93081 A36 1.89654 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-0.00000 -0.00000 -0.00007 D98 -3.13302 -0.00000 -0.00000 -0.00000 -0.00000 -3.13303 D99 3.13781 -0.00000 -0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 -0.00000 -0.00000 -0.00000 -0.00001 0.00485 D101 -3.12672 -0.00000 0.00000 -0.00001 -0.00001 -3.12673 D102 0.01498 0.00000 0.00001 -0.00001 -0.00000 0.01498 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 -0.00001 0.00001 0.00001 -0.01176 D106 3.12688 0.00000 -0.00000 0.00001 0.00001 3.12689 D107 -3.13851 0.00000 -0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D111 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D112 3.14083 -0.00000 -0.00001 -0.00000 -0.00001 3.14083 D113 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00036 0.00000 0.00000 0.00000 0.00001 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-7.699813D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976521 6.695292 2 9 0 -1.994930 10.815060 2.800241 3 9 0 2.386811 9.360405 -0.036220 4 8 0 1.081050 8.426415 4.479422 5 7 0 1.111871 11.203940 5.090603 6 7 0 2.122285 10.931445 5.941114 7 7 0 2.691589 12.622666 4.553029 8 7 0 -0.489690 7.380883 6.490436 9 7 0 3.765496 4.212516 11.970510 10 6 0 3.042684 11.806989 5.579372 11 6 0 1.468320 12.209219 4.271984 12 6 0 -0.110359 10.433904 5.116124 13 6 0 -0.055268 9.193674 4.184158 14 6 0 -1.352877 8.342784 4.378974 15 6 0 -1.366049 7.118871 3.456101 16 6 0 -1.475989 7.894149 5.808415 17 6 0 -2.183971 7.277320 8.050454 18 6 0 -0.864681 7.031817 7.769164 19 6 0 2.980426 4.692584 11.260198 20 6 0 0.122896 6.437267 8.679391 21 6 0 -0.115381 6.360386 10.059256 22 6 0 0.815465 5.786771 10.908715 23 6 0 2.015193 5.282273 10.387343 24 6 0 2.268725 5.360310 9.011660 25 6 0 1.328099 5.933288 8.170916 26 6 0 0.068882 9.646681 2.734783 27 6 0 1.185278 9.289556 1.978176 28 6 0 1.299762 9.720090 0.665681 29 6 0 0.335893 10.505877 0.054369 30 6 0 -0.782592 10.869137 0.796877 31 6 0 -0.895174 10.438610 2.108438 32 1 0 3.999966 11.861894 6.080470 33 1 0 0.813915 12.605669 3.508115 34 1 0 0.898240 7.980067 5.329397 35 1 0 -2.211518 8.977214 4.142402 36 1 0 -2.733973 7.069937 8.957236 37 1 0 -1.029281 6.767065 10.479590 38 1 0 0.623742 5.734260 11.974962 39 1 0 3.197138 4.969705 8.608950 40 1 0 1.518976 5.987413 7.104990 41 1 0 1.958258 8.675598 2.423270 42 1 0 0.459430 10.823635 -0.974778 43 1 0 -1.569430 11.481995 0.371157 44 1 0 -0.941477 11.084448 4.839057 45 1 0 -0.251463 10.109593 6.148622 46 1 0 -0.485095 6.498901 3.638082 47 1 0 -2.260452 6.517001 3.635707 48 1 0 -1.365607 7.427207 2.407758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710044 5.418597 0.000000 4 O 4.634535 4.241100 4.792533 0.000000 5 N 5.441325 3.879330 5.595391 2.844141 0.000000 6 N 5.930909 5.179777 6.186005 3.081540 1.348540 7 N 7.626744 5.320072 5.638833 4.495306 2.190269 8 N 2.553705 5.260880 7.402027 2.757632 4.374962 9 N 9.342828 12.683451 13.136328 9.004421 10.161440 10 C 7.211377 5.838240 6.160423 4.060318 2.081010 11 C 6.590751 4.012955 5.245949 3.808230 1.344537 12 C 4.083944 3.010017 5.825367 2.419681 1.444802 13 C 4.031235 2.882085 4.878846 1.402528 2.495000 14 C 2.845486 3.002795 5.874926 2.437434 3.842865 15 C 3.712540 3.806240 5.595064 2.957220 5.049700 16 C 1.734643 4.224942 7.157576 2.930525 4.262275 17 C 1.713057 6.333726 9.519748 4.973233 5.919598 18 C 2.540647 6.346699 8.770322 4.068559 5.337421 19 C 8.183196 11.567617 12.237238 7.970449 9.162596 20 C 3.979689 7.629853 9.467414 4.744945 6.048028 21 C 4.695273 8.721819 10.824958 6.069141 7.046536 22 C 6.069269 9.946324 11.620309 6.955146 7.955124 23 C 6.759252 10.210628 11.199104 6.757350 7.996098 24 C 6.292592 9.301333 9.893374 5.599353 7.131691 25 C 4.977814 7.982380 8.956735 4.461373 6.108589 26 C 5.260840 2.372492 3.623977 2.357392 3.010443 27 C 6.418400 3.621696 2.346592 2.648039 3.654786 28 C 7.588157 4.075574 1.343024 4.033119 4.670872 29 C 7.835309 3.614990 2.350867 4.945758 5.143257 30 C 6.922372 2.342255 3.607692 4.795956 4.705015 31 C 5.602071 1.352690 4.066142 3.684557 3.675224 32 H 7.998615 6.913360 6.802471 4.783925 3.123113 33 H 6.772258 3.405433 5.056486 4.298949 2.134921 34 H 4.097121 4.775379 5.736813 0.977293 3.239756 35 H 2.843521 2.286041 6.225139 3.355289 4.111242 36 H 2.447739 7.244358 10.599572 6.036990 6.843343 37 H 4.419134 8.734480 11.356820 6.573352 7.301477 38 H 6.765950 10.809601 12.669879 7.977465 8.806251 39 H 7.118198 9.739961 9.730048 5.786162 7.456057 40 H 4.921982 7.361018 7.945256 3.610279 5.606750 41 H 6.555332 4.510777 2.588766 2.249300 3.771412 42 H 8.869007 4.502747 2.595522 5.990106 6.112214 43 H 7.364050 2.554663 4.507654 5.765367 5.435058 44 H 4.146977 2.310650 6.149647 3.359329 2.072147 45 H 3.494193 3.840445 6.765651 2.719357 2.043447 46 H 4.204441 4.648743 5.471430 2.622208 5.176631 47 H 3.462216 4.386550 6.570012 3.939968 5.954552 48 H 4.608811 3.468089 4.877594 3.358026 5.253500 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441921 6.430425 0.000000 9 N 9.175934 11.265119 7.627344 0.000000 10 C 1.320821 1.357194 5.735688 9.952141 0.000000 11 C 2.201448 1.321480 5.662876 11.335413 2.085588 12 C 2.431636 3.599814 3.369505 10.035464 3.470107 13 C 3.293703 4.408999 2.965443 10.001872 4.286414 14 C 4.606322 5.891128 2.475605 10.044316 5.723865 15 C 5.734064 6.925275 3.169203 10.357356 6.776699 16 C 4.710664 6.426785 1.304370 8.888138 5.981737 17 C 6.028747 8.035906 2.305422 7.756031 7.344527 18 C 5.241262 7.365336 1.377538 6.858447 6.547134 19 C 8.243328 10.390175 6.482229 1.162473 9.104418 20 C 5.629685 7.866651 2.461137 5.389761 6.853407 21 C 6.546817 8.798509 3.730683 4.829850 7.727109 22 C 7.269973 9.520716 4.875019 3.508329 8.342986 23 C 7.189823 9.400962 5.085713 2.591209 8.169714 24 C 6.362958 8.532292 4.248310 3.508924 7.344336 25 C 5.530310 7.726318 2.867735 4.831032 6.645018 26 C 4.018413 4.363610 4.421625 11.335509 4.647807 27 C 4.390747 4.473082 5.177745 11.501331 4.770329 28 C 5.474862 5.047138 6.527005 12.814538 5.615806 29 C 6.166529 5.501640 7.202093 13.905503 6.288503 30 C 5.908077 5.408648 6.683586 13.778454 6.195528 31 C 4.902791 4.859115 5.358733 12.559720 5.424627 32 H 2.100200 2.150279 6.356457 9.657149 1.081898 33 H 3.230223 2.148905 6.155648 12.278802 3.145696 34 H 3.253170 5.037119 1.906143 8.155979 4.393912 35 H 5.082936 6.123593 3.320577 10.941039 6.138334 36 H 6.898658 8.925612 3.349417 7.712831 8.198743 37 H 6.918973 9.124530 4.072012 5.633689 8.123661 38 H 8.103313 10.334951 5.833620 3.490895 9.145102 39 H 6.619290 8.676052 4.888208 3.492342 7.480016 40 H 5.114885 7.205145 2.520749 5.645388 6.206179 41 H 4.182221 4.544556 4.920425 10.692755 4.576304 42 H 7.113809 6.227013 8.275433 14.906960 7.113161 43 H 6.704945 6.078278 7.445169 14.691894 6.964389 44 H 3.259537 3.955641 4.080142 10.965249 4.116269 45 H 2.520551 4.186048 2.760335 9.209010 3.749213 46 H 5.634699 6.959091 2.985605 9.629354 6.662554 47 H 6.634049 7.914754 3.468627 10.540003 7.738544 48 H 6.076980 6.932230 4.175840 11.318511 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521219 0.000000 13 C 3.379726 1.552342 0.000000 14 C 4.787475 2.541658 1.563891 0.000000 15 C 5.883108 3.914317 2.559887 1.532916 0.000000 16 C 5.445127 2.965564 2.519012 1.503241 2.479219 17 C 7.206921 4.782697 4.811656 3.912250 4.669281 18 C 6.669233 4.379706 4.263924 3.667474 4.342979 19 C 10.374074 8.959094 8.918834 8.913626 9.256492 20 C 7.385854 5.359514 5.276044 4.929755 5.473965 21 C 8.379110 6.405320 6.522876 6.142223 6.763219 22 C 9.258524 7.483789 7.588467 7.339784 7.878765 23 C 9.256309 7.670920 7.620063 7.537315 7.927673 24 C 8.367361 6.824705 6.587898 6.593401 6.867922 25 C 7.389767 5.626408 5.332735 5.231839 5.558194 26 C 3.299699 2.514484 1.523587 2.534740 2.994854 27 C 3.723721 3.582586 2.532687 3.619729 3.661339 28 C 4.385156 4.722755 3.806954 4.766761 4.653959 29 C 4.687434 5.081898 4.350867 5.121829 5.093153 30 C 4.351873 4.392860 3.848357 4.420306 4.634263 31 C 3.660887 3.108397 2.562016 3.123670 3.613667 32 H 3.130573 4.456892 5.211557 6.628133 7.627430 33 H 1.081163 2.855965 3.585279 4.860614 5.904227 34 H 4.396458 2.661592 1.921871 2.470303 3.062335 35 H 4.899373 2.735864 2.167490 1.093495 2.153896 36 H 8.125459 5.740537 5.870945 4.948541 5.668871 37 H 8.624931 6.561775 6.816861 6.309130 7.040354 38 H 10.098231 8.346809 8.551329 8.271061 8.857054 39 H 8.614444 7.279893 6.928119 7.069158 7.210647 40 H 6.836620 5.136303 4.614067 4.607221 4.787270 41 H 4.017992 3.823909 2.724595 3.859943 3.813287 42 H 5.519620 6.129897 5.434732 6.172660 6.057255 43 H 4.997322 5.073667 4.697667 5.095501 5.347438 44 H 2.719155 1.091207 2.188444 2.810275 4.221212 45 H 3.299675 1.091393 2.176354 2.732468 4.175690 46 H 6.068393 4.220105 2.782939 2.168381 1.092501 47 H 6.834467 4.707087 3.511156 2.170167 1.092915 48 H 5.862945 4.236876 2.827188 2.173508 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227522 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594640 2.534341 1.468778 4.227288 0.000000 21 C 4.719463 3.025742 2.501357 3.715892 1.402396 22 C 5.975354 4.403181 3.772241 2.451091 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541119 4.942201 3.762441 2.451183 2.423803 25 C 4.158040 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749265 10.281190 6.755858 27 C 4.868288 7.230041 6.544865 10.512405 7.360060 28 C 6.122627 8.522817 7.897538 11.846698 8.739650 29 C 6.573667 8.983913 8.545674 12.898006 9.538866 30 C 5.869146 8.214585 7.958930 12.719718 9.088202 31 C 4.527854 6.852906 6.606890 11.480062 7.760453 32 H 6.767798 7.946083 7.060179 8.903261 7.156301 33 H 5.721316 7.616526 7.214017 11.287403 8.078909 34 H 2.423593 4.171095 3.155873 7.093480 3.768800 35 H 2.118876 4.261840 4.330352 9.796805 5.699570 36 H 3.489545 1.080631 2.215225 6.603771 2.939246 37 H 4.825945 2.737584 2.728295 4.581548 2.162637 38 H 6.862965 5.066167 4.646266 2.673937 3.406737 39 H 6.183323 5.881610 4.632053 2.674486 3.407295 40 H 3.779757 4.033557 2.685838 4.591097 2.151777 41 H 4.885072 7.125900 6.264949 9.746822 6.893310 42 H 7.638026 10.050808 9.622249 13.915454 10.609263 43 H 6.514994 8.776592 8.662059 13.615011 9.866103 44 H 3.376887 5.133332 5.001525 9.872604 6.121875 45 H 2.554094 3.920884 3.531983 8.118948 4.475591 46 H 2.763862 4.791780 4.182575 8.565587 5.078213 47 H 2.689346 4.480394 4.393027 9.430174 5.579019 48 H 3.434340 5.703702 5.399254 10.233859 6.521426 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030043 9.070251 9.022076 7.912741 6.702721 27 C 8.693423 9.600041 9.352067 8.129129 7.045209 28 C 10.076184 10.982954 10.710591 9.465830 8.406499 29 C 10.839120 11.845539 11.699420 10.509319 9.368639 30 C 10.323065 11.429501 11.446296 10.350864 9.121079 31 C 8.969699 10.100038 10.178326 9.135309 7.873660 32 H 7.939358 8.388094 8.110480 7.338914 6.830608 33 H 9.098604 10.063113 10.119237 9.214158 8.156394 34 H 5.101212 5.995514 5.840248 4.722332 3.528218 35 H 6.800790 8.069978 8.397438 7.540839 6.166305 36 H 2.928298 4.248916 5.272145 5.287038 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396751 3.873436 3.393713 2.142609 1.084233 41 H 8.244299 9.036264 8.657040 7.382033 6.399438 42 H 11.916413 12.911784 12.736753 11.526076 10.407392 43 H 11.054610 12.213248 12.313003 11.263426 10.001004 44 H 7.088701 8.245786 8.555151 7.777003 6.541156 45 H 5.419237 6.517945 6.812305 6.091307 4.901655 46 H 6.433301 7.420289 7.299599 6.144531 4.914691 47 H 6.774057 7.930394 8.086426 7.124062 5.812620 48 H 7.826021 8.928291 8.927728 7.816135 6.534665 26 27 28 29 30 26 C 0.000000 27 C 1.395110 0.000000 28 C 2.408659 1.386041 0.000000 29 C 2.827390 2.429388 1.385716 0.000000 30 C 2.444358 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723154 2.395674 1.384998 32 H 5.617313 5.600733 6.418595 7.181790 7.195470 33 H 3.147813 3.670862 4.079466 4.070134 3.593771 34 H 3.193346 3.609409 4.993911 5.875532 5.631666 35 H 2.762209 4.039759 4.996853 5.053527 4.100456 36 H 7.294829 8.306294 9.593968 10.024511 9.210498 37 H 8.335477 9.140091 10.509881 11.159196 10.518687 38 H 10.049667 10.625026 12.010149 12.843353 12.381208 39 H 8.134244 8.165529 9.447842 10.583798 10.567404 40 H 5.881473 6.107350 7.446183 8.457392 8.301852 41 H 2.147041 1.082844 2.147952 3.404950 3.868983 42 H 3.911341 3.405905 2.148273 1.084147 2.164128 43 H 3.411623 3.870105 3.379840 2.164121 1.084411 44 H 2.741526 3.991161 4.929675 4.985946 4.051027 45 H 3.459942 4.486569 5.711449 6.135303 5.431407 46 H 3.321349 3.651464 4.732540 5.438095 5.221103 47 H 4.004043 4.723084 5.635243 5.956352 5.402233 48 H 2.662850 3.187459 3.923817 4.232228 3.844701 31 32 33 34 35 31 C 0.000000 32 H 6.462598 0.000000 33 H 3.094548 4.161866 0.000000 34 H 4.431179 5.025276 4.971958 0.000000 35 H 2.829390 7.117586 4.766681 3.474745 0.000000 36 H 7.850808 8.751261 8.539599 5.213686 5.205122 37 H 9.141904 8.402551 9.278368 5.631270 6.814866 38 H 11.035684 9.148323 10.905958 7.020152 8.938929 39 H 9.429348 7.385121 9.487160 5.010258 8.078598 40 H 7.113847 6.458675 7.565443 2.740204 5.624272 41 H 3.368889 5.262714 4.234603 3.170643 4.520335 42 H 3.389604 7.961777 4.837110 6.929722 6.060426 43 H 2.135747 7.984908 4.096765 6.552636 4.572580 44 H 2.806337 5.153969 2.677110 3.641727 2.557101 45 H 4.104352 4.598897 3.786515 2.554961 3.024734 46 H 4.246091 7.405587 6.244752 2.639700 3.062175 47 H 4.424427 8.587059 6.822015 3.871238 2.512327 48 H 3.062589 7.870491 5.725170 3.737195 2.475294 36 37 38 39 40 36 H 0.000000 37 H 2.305486 0.000000 38 H 4.707966 2.456687 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763428 4.299930 4.958039 2.472620 0.000000 41 H 8.202920 8.801828 10.083016 7.316495 5.416439 42 H 11.087514 12.242327 13.914902 11.559039 9.475987 43 H 9.723331 11.167038 13.133725 11.532186 9.223513 44 H 6.024014 7.103740 9.055140 8.290375 6.096561 45 H 4.826042 5.525828 7.338648 6.660669 4.587097 46 H 5.803184 6.868354 8.444985 6.372347 4.037001 47 H 5.371093 6.958236 8.858580 7.544041 5.157564 48 H 6.700428 8.105762 9.917407 8.081630 5.697176 41 42 43 44 45 41 H 0.000000 42 H 4.290371 0.000000 43 H 4.952940 2.522152 0.000000 44 H 4.477393 5.985920 4.529293 0.000000 45 H 4.562615 7.194306 6.082731 1.772406 0.000000 46 H 3.490523 6.393272 6.056386 4.762129 4.403918 47 H 4.891530 6.870329 5.982137 4.904011 4.822603 48 H 3.550606 5.129136 4.542091 4.412087 4.736093 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775035 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303429 0.0724288 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9622846460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000014 0.000026 -0.000037 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3167 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 5 cycles NFock= 5 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 -0.000000750 0.000001047 -0.000000371 2 9 0.000000001 0.000001385 0.000000127 3 9 -0.000000243 0.000000522 0.000000024 4 8 -0.000000581 0.000000506 0.000000387 5 7 0.000002034 0.000000032 -0.000000856 6 7 -0.000000218 -0.000000279 0.000000836 7 7 0.000001181 -0.000000352 0.000000365 8 7 -0.000000854 0.000000350 0.000000134 9 7 -0.000000048 -0.000002211 -0.000000687 10 6 0.000000848 -0.000001012 0.000000269 11 6 0.000000364 0.000000326 0.000001023 12 6 -0.000000426 0.000000288 0.000001381 13 6 -0.000000654 0.000000123 -0.000000784 14 6 -0.000000735 0.000001055 0.000000087 15 6 -0.000000060 0.000000400 -0.000000414 16 6 0.000001458 0.000000228 0.000000112 17 6 0.000000297 -0.000000360 0.000000527 18 6 -0.000000044 -0.000000027 -0.000000844 19 6 -0.000000995 -0.000001469 -0.000001504 20 6 -0.000000325 -0.000000772 0.000000088 21 6 -0.000000132 -0.000000630 -0.000000368 22 6 0.000000129 -0.000001343 -0.000000293 23 6 -0.000000365 -0.000001204 -0.000000961 24 6 0.000000092 -0.000001437 -0.000000251 25 6 -0.000000625 -0.000000704 -0.000000611 26 6 0.000000286 0.000000349 0.000000704 27 6 -0.000000426 0.000000686 0.000000090 28 6 0.000000137 0.000000353 0.000000481 29 6 -0.000000570 0.000001039 0.000000584 30 6 0.000000073 0.000001335 -0.000000025 31 6 0.000000825 0.000000859 0.000000744 32 1 0.000000869 -0.000001036 0.000000233 33 1 0.000000672 -0.000000027 0.000000700 34 1 0.000000074 -0.000000327 -0.000000691 35 1 0.000000016 0.000000104 0.000000607 36 1 0.000000079 0.000000234 -0.000000002 37 1 0.000000049 -0.000000551 -0.000000310 38 1 -0.000000018 -0.000001243 -0.000000663 39 1 -0.000000730 -0.000001192 -0.000000886 40 1 -0.000000614 -0.000000406 -0.000000617 41 1 0.000000005 -0.000000028 -0.000000304 42 1 -0.000000074 0.000001180 0.000000367 43 1 0.000000343 0.000001395 0.000000671 44 1 0.000001107 0.000000270 0.000000826 45 1 0.000000844 0.000000097 0.000000412 46 1 -0.000000892 0.000000419 -0.000000355 47 1 -0.000000795 0.000000992 -0.000000093 48 1 -0.000000610 0.000001037 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001604 RMS 0.000000274 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= -7.60D-10 DEPred=-7.70D-10 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.14D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00168 0.00293 0.00333 0.00425 0.00737 Eigenvalues --- 0.00896 0.00955 0.01258 0.01353 0.01636 Eigenvalues --- 0.01804 0.01896 0.02043 0.02072 0.02078 Eigenvalues --- 0.02138 0.02147 0.02181 0.02183 0.02189 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02237 Eigenvalues --- 0.02244 0.02261 0.02269 0.02286 0.02421 Eigenvalues --- 0.02476 0.02497 0.03176 0.04532 0.04686 Eigenvalues --- 0.04913 0.05214 0.05463 0.05565 0.05603 Eigenvalues --- 0.05625 0.05921 0.06403 0.06616 0.07024 Eigenvalues --- 0.07371 0.08409 0.08554 0.09725 0.12716 Eigenvalues --- 0.15394 0.15624 0.15777 0.15880 0.15951 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16023 0.16035 0.16210 0.16786 0.18279 Eigenvalues --- 0.18863 0.19530 0.20873 0.22010 0.22080 Eigenvalues --- 0.22464 0.22889 0.23294 0.23380 0.23935 Eigenvalues --- 0.24226 0.24608 0.24731 0.24977 0.24989 Eigenvalues --- 0.25033 0.25134 0.25779 0.25896 0.27018 Eigenvalues --- 0.27754 0.29045 0.29660 0.29897 0.30871 Eigenvalues --- 0.31832 0.33651 0.34458 0.34517 0.34574 Eigenvalues --- 0.34618 0.34638 0.34703 0.34810 0.35328 Eigenvalues --- 0.35419 0.35455 0.35486 0.35492 0.35510 Eigenvalues --- 0.35670 0.35847 0.35970 0.36377 0.36552 Eigenvalues --- 0.40282 0.40435 0.40971 0.41772 0.42430 Eigenvalues --- 0.43020 0.44117 0.45486 0.45846 0.46730 Eigenvalues --- 0.46927 0.46966 0.47414 0.47736 0.47814 Eigenvalues --- 0.48055 0.48244 0.50108 0.51789 0.52303 Eigenvalues --- 0.52463 0.54360 0.54581 0.56813 0.59558 Eigenvalues --- 0.63144 0.68066 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.25736969D-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= 1.68407395D-03 Quartic linear search produced a step of -0.02337. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 -0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 -0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 -0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 -0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 -0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 -0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 -0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 -0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 -0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 -0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85604 0.00000 -0.00000 0.00001 0.00001 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 -0.00000 -0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 0.00000 2.01002 A10 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 -0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 -0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 -0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89535 -0.00000 -0.00000 0.00000 0.00000 1.89535 A21 1.91710 -0.00000 0.00000 -0.00001 -0.00001 1.91710 A22 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87225 -0.00000 0.00000 -0.00001 -0.00001 1.87224 A24 1.90758 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91396 A26 1.92611 0.00000 0.00000 0.00001 0.00001 1.92612 A27 1.94609 0.00000 -0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 0.00000 -0.00000 0.00001 0.00001 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90312 -0.00000 0.00000 -0.00000 -0.00000 1.90312 A32 1.89080 -0.00000 -0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 -0.00000 0.00000 0.00000 1.92397 A34 1.92601 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89610 0.00000 -0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 -0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 -0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 0.00000 -0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 -0.00000 -0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 -0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 -0.00000 0.00000 0.00000 2.11497 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 -0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 -0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 -0.00000 0.00000 0.00000 2.09434 A60 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 0.00000 -0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 -0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 -0.00000 0.00000 0.00000 2.09169 A66 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10018 A67 2.14029 0.00000 0.00000 0.00001 0.00001 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 -0.00000 0.00000 0.00000 2.08685 A71 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 -0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 -0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 -0.00000 -0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 -0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 -0.00000 -0.00000 -0.00000 3.11755 D3 0.00669 0.00000 -0.00000 0.00000 0.00000 0.00669 D4 -3.11302 -0.00000 -0.00000 -0.00000 -0.00000 -3.11303 D5 1.27929 0.00000 -0.00000 0.00002 0.00002 1.27931 D6 -0.82542 0.00000 -0.00000 0.00002 0.00002 -0.82540 D7 -2.92469 -0.00000 -0.00000 0.00001 0.00001 -2.92468 D8 0.00247 -0.00000 -0.00000 -0.00001 -0.00001 0.00246 D9 3.11113 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.716089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976539 6.695307 2 9 0 -1.994929 10.815074 2.800222 3 9 0 2.386831 9.360388 -0.036196 4 8 0 1.081046 8.426428 4.479428 5 7 0 1.111864 11.203959 5.090583 6 7 0 2.122291 10.931481 5.941082 7 7 0 2.691558 12.622699 4.552978 8 7 0 -0.489688 7.380885 6.490445 9 7 0 3.765484 4.212471 11.970506 10 6 0 3.042677 11.807031 5.579320 11 6 0 1.468288 12.209241 4.271955 12 6 0 -0.110360 10.433913 5.116132 13 6 0 -0.055274 9.193682 4.184164 14 6 0 -1.352879 8.342787 4.378983 15 6 0 -1.366047 7.118869 3.456114 16 6 0 -1.475985 7.894155 5.808426 17 6 0 -2.183966 7.277331 8.050467 18 6 0 -0.864678 7.031819 7.769174 19 6 0 2.980417 4.692545 11.260194 20 6 0 0.122896 6.437258 8.679398 21 6 0 -0.115385 6.360364 10.059263 22 6 0 0.815458 5.786738 10.908717 23 6 0 2.015187 5.282245 10.387342 24 6 0 2.268725 5.360297 9.011662 25 6 0 1.328101 5.933285 8.170922 26 6 0 0.068882 9.646686 2.734789 27 6 0 1.185282 9.289553 1.978191 28 6 0 1.299778 9.720080 0.665695 29 6 0 0.335915 10.505868 0.054371 30 6 0 -0.782573 10.869136 0.796870 31 6 0 -0.895166 10.438617 2.108433 32 1 0 3.999966 11.861947 6.080403 33 1 0 0.813866 12.605677 3.508094 34 1 0 0.898239 7.980067 5.329394 35 1 0 -2.211527 8.977208 4.142412 36 1 0 -2.733966 7.069955 8.957252 37 1 0 -1.029286 6.767039 10.479598 38 1 0 0.623732 5.734215 11.974963 39 1 0 3.197138 4.969697 8.608950 40 1 0 1.518980 5.987424 7.104997 41 1 0 1.958258 8.675594 2.423291 42 1 0 0.459460 10.823619 -0.974776 43 1 0 -1.569405 11.481995 0.371141 44 1 0 -0.941490 11.084449 4.839084 45 1 0 -0.251435 10.109600 6.148633 46 1 0 -0.485096 6.498897 3.638100 47 1 0 -2.260453 6.517002 3.635720 48 1 0 -1.365603 7.427202 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916199 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634530 4.241106 4.792516 0.000000 5 N 5.441326 3.879322 5.595369 2.844141 0.000000 6 N 5.930924 5.179773 6.185965 3.081545 1.348539 7 N 7.626745 5.320039 5.638798 4.495314 2.190268 8 N 2.553705 5.260908 7.402016 2.757636 4.374983 9 N 9.342829 12.683486 13.136309 9.004437 10.161493 10 C 7.211389 5.838222 6.160374 4.060324 2.081009 11 C 6.590744 4.012925 5.245936 3.808238 1.344537 12 C 4.083935 3.010037 5.825367 2.419677 1.444803 13 C 4.031228 2.882094 4.878843 1.402527 2.494999 14 C 2.845483 3.002818 5.874926 2.437433 3.842868 15 C 3.712544 3.806260 5.595063 2.957220 5.049702 16 C 1.734643 4.224968 7.157569 2.930522 4.262283 17 C 1.713058 6.333754 9.519739 4.973233 5.919613 18 C 2.540648 6.346729 8.770310 4.068563 5.337445 19 C 8.183197 11.567651 12.237219 7.970463 9.162648 20 C 3.979691 7.629886 9.467400 4.744955 6.048065 21 C 4.695275 8.721857 10.824949 6.069154 7.046583 22 C 6.069271 9.946363 11.620298 6.955161 7.955177 23 C 6.759254 10.210662 11.199086 6.757363 7.996146 24 C 6.292594 9.301361 9.893352 5.599365 7.131730 25 C 4.977816 7.982406 8.956714 4.461382 6.108622 26 C 5.260839 2.372494 3.623977 2.357386 3.010427 27 C 6.418394 3.621697 2.346591 2.648025 3.654767 28 C 7.588157 4.075575 1.343024 4.033106 4.670850 29 C 7.835317 3.614988 2.350868 4.945747 5.143234 30 C 6.922387 2.342253 3.607692 4.795950 4.704994 31 C 5.602083 1.352690 4.066142 3.684554 3.675205 32 H 7.998633 6.913342 6.802410 4.783932 3.123112 33 H 6.772238 3.405389 5.056492 4.298953 2.134920 34 H 4.097120 4.775395 5.736789 0.977292 3.239776 35 H 2.843512 2.286075 6.225149 3.355291 4.111249 36 H 2.447740 7.244384 10.599563 6.036989 6.843356 37 H 4.419136 8.734522 11.356815 6.573364 7.301526 38 H 6.765952 10.809643 12.669869 7.977480 8.806308 39 H 7.118200 9.739985 9.730021 5.786172 7.456091 40 H 4.921982 7.361035 7.945230 3.610282 5.606768 41 H 6.555320 4.510780 2.588763 2.249285 3.771400 42 H 8.869017 4.502745 2.595523 5.990095 6.112190 43 H 7.364072 2.554660 4.507654 5.765363 5.435038 44 H 4.146950 2.310683 6.149672 3.359328 2.072147 45 H 3.494204 3.840484 6.765639 2.719342 2.043447 46 H 4.204441 4.648765 5.471430 2.622215 5.176639 47 H 3.462223 4.386568 6.570012 3.939970 5.954554 48 H 4.608815 3.468104 4.877596 3.358022 5.253496 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441955 6.430452 0.000000 9 N 9.176008 11.265210 7.627345 0.000000 10 C 1.320821 1.357194 5.735723 9.952238 0.000000 11 C 2.201448 1.321481 5.662896 11.335480 2.085588 12 C 2.431635 3.599815 3.369511 10.035484 3.470106 13 C 3.293706 4.408999 2.965447 10.001888 4.286415 14 C 4.606333 5.891128 2.475607 10.044320 5.723872 15 C 5.734072 6.925274 3.169199 10.357346 6.776704 16 C 4.710683 6.426794 1.304369 8.888139 5.981755 17 C 6.028778 8.035927 2.305422 7.756031 7.344559 18 C 5.241304 7.365369 1.377538 6.858448 6.547177 19 C 8.243401 10.390262 6.482230 1.162473 9.104511 20 C 5.629742 7.866705 2.461139 5.389761 6.853471 21 C 6.546886 8.798576 3.730687 4.829849 7.727187 22 C 7.270048 9.520795 4.875022 3.508328 8.343075 23 C 7.189894 9.401040 5.085715 2.591209 8.169801 24 C 6.363018 8.532358 4.248311 3.508924 7.344409 25 C 5.530361 7.726370 2.867735 4.831032 6.645078 26 C 4.018395 4.363587 4.421630 11.335520 4.647784 27 C 4.390720 4.473059 5.177739 11.501329 4.770298 28 C 5.474827 5.047100 6.527001 12.814531 5.615761 29 C 6.166494 5.501590 7.202096 13.905504 6.288453 30 C 5.908049 5.408597 6.683598 13.778467 6.195484 31 C 4.902771 4.859074 5.358747 12.559739 5.424594 32 H 2.100200 2.150280 6.356496 9.657265 1.081898 33 H 3.230223 2.148906 6.155658 12.278858 3.145697 34 H 3.253200 5.037147 1.906147 8.155994 4.393943 35 H 5.082949 6.123594 3.320578 10.941043 6.138343 36 H 6.898688 8.925631 3.349417 7.712831 8.198775 37 H 6.919042 9.124597 4.072016 5.633688 8.123739 38 H 8.103392 10.335036 5.833623 3.490892 9.145197 39 H 6.619342 8.676114 4.888207 3.492344 7.480083 40 H 5.114918 7.205179 2.520744 5.645389 6.206220 41 H 4.182199 4.544550 4.920411 10.692747 4.576285 42 H 7.113771 6.226959 8.275436 14.906958 7.113107 43 H 6.704919 6.078221 7.445185 14.691912 6.964344 44 H 3.259533 3.955642 4.080136 10.965257 4.116267 45 H 2.520544 4.186047 2.760342 9.209016 3.749208 46 H 5.634714 6.959101 2.985599 9.629339 6.662567 47 H 6.634061 7.914752 3.468625 10.539992 7.738551 48 H 6.076979 6.932219 4.175836 11.318500 6.976716 11 12 13 14 15 11 C 0.000000 12 C 2.521220 0.000000 13 C 3.379725 1.552344 0.000000 14 C 4.787474 2.541663 1.563891 0.000000 15 C 5.883106 3.914323 2.559889 1.532917 0.000000 16 C 5.445131 2.965564 2.519010 1.503241 2.479219 17 C 7.206930 4.782695 4.811655 3.912250 4.669281 18 C 6.669255 4.379711 4.263927 3.667475 4.342975 19 C 10.374138 8.959113 8.918848 8.913630 9.256482 20 C 7.385893 5.359526 5.276053 4.929759 5.473960 21 C 8.379159 6.405339 6.522889 6.142228 6.763214 22 C 9.258582 7.483810 7.588482 7.339789 7.878758 23 C 9.256367 7.670938 7.620076 7.537318 7.927664 24 C 8.367410 6.824718 6.587909 6.593404 6.867915 25 C 7.389805 5.626417 5.332743 5.231841 5.558188 26 C 3.299682 2.514487 1.523587 2.534745 2.994861 27 C 3.723711 3.582586 2.532685 3.619728 3.661340 28 C 4.385137 4.722757 3.806953 4.766764 4.653962 29 C 4.687404 5.081905 4.350868 5.121837 5.093161 30 C 4.351836 4.392871 3.848360 4.420320 4.634278 31 C 3.660854 3.108408 2.562020 3.123685 3.613683 32 H 3.130574 4.456891 5.211558 6.628143 7.627436 33 H 1.081163 2.855966 3.585274 4.860604 5.904218 34 H 4.396481 2.661600 1.921874 2.470300 3.062325 35 H 4.899372 2.735877 2.167494 1.093495 2.153895 36 H 8.125466 5.740533 5.870942 4.948539 5.668872 37 H 8.624980 6.561796 6.816875 6.309136 7.040349 38 H 10.098295 8.346832 8.551345 8.271067 8.857047 39 H 8.614490 7.279902 6.928128 7.069159 7.210639 40 H 6.836644 5.136302 4.614068 4.607219 4.787264 41 H 4.017996 3.823906 2.724592 3.859938 3.813282 42 H 5.519589 6.129904 5.434732 6.172669 6.057264 43 H 4.997281 5.073680 4.697672 5.095519 5.347456 44 H 2.719158 1.091206 2.188447 2.810275 4.221218 45 H 3.299675 1.091393 2.176355 2.732484 4.175703 46 H 6.068402 4.220113 2.782948 2.168383 1.092501 47 H 6.834463 4.707091 3.511156 2.170166 1.092915 48 H 5.862936 4.236882 2.827187 2.173508 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594642 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025742 2.501360 3.715891 1.402397 22 C 5.975357 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541120 4.942202 3.762442 2.451183 2.423804 25 C 4.158040 3.762390 2.485248 3.716610 1.401805 26 C 3.860728 6.240641 5.749269 10.281200 6.755865 27 C 4.868283 7.230035 6.544859 10.512402 7.360056 28 C 6.122626 8.522814 7.897533 11.846691 8.739646 29 C 6.573673 8.983919 8.545678 12.898007 9.538870 30 C 5.869159 8.214600 7.958943 12.719730 9.088216 31 C 4.527868 6.852920 6.606905 11.480080 7.760471 32 H 6.767820 7.946123 7.060230 8.903373 7.156375 33 H 5.721309 7.616523 7.214028 11.287456 8.078936 34 H 2.423590 4.171098 3.155879 7.093494 3.768812 35 H 2.118874 4.261835 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737583 2.728297 4.581547 2.162637 38 H 6.862968 5.066166 4.646268 2.673936 3.406737 39 H 6.183322 5.881612 4.632053 2.674487 3.407296 40 H 3.779753 4.033557 2.685836 4.591097 2.151776 41 H 4.885060 7.125887 6.264936 9.746812 6.893299 42 H 7.638032 10.050815 9.622253 13.915452 10.609266 43 H 6.515013 8.776613 8.662078 13.615029 9.866123 44 H 3.376875 5.133311 5.001514 9.872611 6.121872 45 H 2.554106 3.920892 3.531991 8.118954 4.475599 46 H 2.763860 4.791775 4.182566 8.565572 5.078203 47 H 2.689348 4.480396 4.393024 9.430163 5.579014 48 H 3.434340 5.703701 5.399250 10.233848 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030055 9.070263 9.022085 7.912747 6.702725 27 C 8.693423 9.600041 9.352064 8.129122 7.045201 28 C 10.076185 10.982953 10.710585 9.465819 8.406489 29 C 10.839129 11.845547 11.699422 10.509315 9.368636 30 C 10.323086 11.429521 11.446309 10.350871 9.121087 31 C 8.969722 10.100061 10.178343 9.135322 7.873672 32 H 7.939449 8.388199 8.110583 7.339001 6.830679 33 H 9.098640 10.063158 10.119283 9.214196 8.156422 34 H 5.101228 5.995531 5.840262 4.722343 3.528226 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147945 40 H 3.396751 3.873436 3.393713 2.142610 1.084233 41 H 8.244292 9.036257 8.657030 7.382019 6.399423 42 H 11.916422 12.911790 12.736752 11.526070 10.407387 43 H 11.054636 12.213273 12.313021 11.263438 10.001016 44 H 7.088702 8.245791 8.555155 7.777005 6.541153 45 H 5.419253 6.517960 6.812312 6.091307 4.901653 46 H 6.433290 7.420276 7.299585 6.144519 4.914680 47 H 6.774050 7.930385 8.086416 7.124056 5.812616 48 H 7.826016 8.928284 8.927718 7.816125 6.534657 26 27 28 29 30 26 C 0.000000 27 C 1.395110 0.000000 28 C 2.408660 1.386041 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617289 5.600697 6.418541 7.181732 7.195421 33 H 3.147797 3.670863 4.079462 4.070115 3.593735 34 H 3.193341 3.609392 4.993894 5.875521 5.631663 35 H 2.762222 4.039768 4.996867 5.053547 4.100482 36 H 7.294830 8.306287 9.593965 10.024517 9.210513 37 H 8.335491 9.140094 10.509886 11.159210 10.518712 38 H 10.049681 10.625028 12.010150 12.843365 12.381231 39 H 8.134247 8.165518 9.447826 10.583789 10.567406 40 H 5.881471 6.107336 7.446166 8.457381 8.301851 41 H 2.147042 1.082845 2.147951 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741546 3.991180 4.929702 4.985980 4.051063 45 H 3.459945 4.486560 5.711445 6.135311 5.431425 46 H 3.321361 3.651468 4.732546 5.438105 5.221118 47 H 4.004048 4.723085 5.635246 5.956361 5.402247 48 H 2.662856 3.187460 3.923821 4.232237 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462564 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431181 5.025308 4.971974 0.000000 35 H 2.829416 7.117596 4.766671 3.474746 0.000000 36 H 7.850821 8.751302 8.539593 5.213690 5.205116 37 H 9.141930 8.402642 9.278404 5.631287 6.814871 38 H 11.035709 9.148437 10.906008 7.020170 8.938934 39 H 9.429356 7.385201 9.487197 5.010264 8.078599 40 H 7.113851 6.458723 7.565459 2.740202 5.624269 41 H 3.368889 5.262688 4.234617 3.170620 4.520337 42 H 3.389604 7.961712 4.837092 6.929710 6.060447 43 H 2.135748 7.984857 4.096721 6.552637 4.572610 44 H 2.806368 5.153966 2.677115 3.641730 2.557110 45 H 4.104371 4.598890 3.786517 2.554959 3.024763 46 H 4.246108 7.405602 6.244755 2.639689 3.062175 47 H 4.424441 8.587069 6.822001 3.871230 2.512319 48 H 3.062603 7.870484 5.725155 3.737181 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959075 4.305456 0.000000 40 H 4.763430 4.299929 4.958039 2.472621 0.000000 41 H 8.202906 8.801823 10.083010 7.316479 5.416419 42 H 11.087522 12.242341 13.914912 11.559026 9.475975 43 H 9.723353 11.167070 13.133755 11.532192 9.223516 44 H 6.023989 7.103742 9.055147 8.290375 6.096551 45 H 4.826048 5.525851 7.338667 6.660662 4.587084 46 H 5.803180 6.868344 8.444971 6.372335 4.036992 47 H 5.371096 6.958230 8.858570 7.544035 5.157562 48 H 6.700429 8.105759 9.917401 8.081619 5.697167 41 42 43 44 45 41 H 0.000000 42 H 4.290370 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985956 4.529331 0.000000 45 H 4.562597 7.194314 6.082757 1.772406 0.000000 46 H 3.490522 6.393280 6.056402 4.762137 4.403925 47 H 4.891525 6.870339 5.982155 4.904011 4.822618 48 H 3.550601 5.129145 4.542108 4.412099 4.736104 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303431 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9609902437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000020 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000244 0.000000588 0.000000217 2 9 0.000000692 0.000000901 0.000000950 3 9 -0.000000179 0.000000493 -0.000000149 4 8 0.000000158 -0.000000235 0.000000025 5 7 0.000000702 0.000000291 0.000000213 6 7 0.000000583 -0.000000400 0.000000313 7 7 0.000001012 -0.000000141 0.000000735 8 7 -0.000000681 -0.000000012 -0.000000394 9 7 -0.000000564 -0.000002031 -0.000001165 10 6 0.000000825 -0.000000933 0.000000304 11 6 0.000000790 -0.000000518 0.000000689 12 6 0.000000143 -0.000000217 0.000000340 13 6 -0.000000160 0.000000741 -0.000000386 14 6 0.000000085 0.000000665 0.000000030 15 6 -0.000000231 0.000000803 -0.000000103 16 6 0.000000750 0.000000331 0.000000371 17 6 0.000000021 0.000000061 0.000000001 18 6 -0.000000078 -0.000000046 -0.000000031 19 6 -0.000000132 -0.000001729 -0.000000745 20 6 -0.000000104 -0.000000542 -0.000000242 21 6 -0.000000150 -0.000000682 -0.000000781 22 6 0.000000215 -0.000001266 -0.000000645 23 6 -0.000000622 -0.000001199 -0.000000805 24 6 -0.000000446 -0.000001165 -0.000000564 25 6 -0.000000729 -0.000000615 -0.000000465 26 6 -0.000000479 0.000000610 0.000000229 27 6 0.000000060 0.000000505 -0.000000251 28 6 -0.000000428 0.000000582 0.000000532 29 6 0.000000073 0.000001088 0.000000248 30 6 0.000000283 0.000001122 0.000000273 31 6 -0.000000112 0.000000682 0.000000832 32 1 0.000000875 -0.000000939 0.000000248 33 1 0.000000781 0.000000236 0.000000637 34 1 -0.000000367 -0.000000363 0.000000362 35 1 -0.000000043 0.000000935 0.000000214 36 1 0.000000031 0.000000116 0.000000043 37 1 0.000000003 -0.000000550 -0.000000225 38 1 -0.000000007 -0.000001267 -0.000000581 39 1 -0.000000650 -0.000001264 -0.000000849 40 1 -0.000000551 -0.000000561 -0.000000638 41 1 -0.000000296 0.000000226 -0.000000283 42 1 -0.000000055 0.000001143 0.000000412 43 1 0.000000240 0.000001390 0.000000724 44 1 0.000000479 0.000000614 0.000000413 45 1 0.000000619 -0.000000026 0.000000365 46 1 -0.000000761 0.000000561 -0.000000326 47 1 -0.000000802 0.000000934 -0.000000104 48 1 -0.000000545 0.000001088 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001258 RMS 0.000000186 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 22 23 DE= -2.86D-11 DEPred=-7.72D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 1.01D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00185 0.00290 0.00332 0.00437 0.00739 Eigenvalues --- 0.00822 0.00957 0.01186 0.01339 0.01632 Eigenvalues --- 0.01804 0.01897 0.02046 0.02073 0.02078 Eigenvalues --- 0.02139 0.02147 0.02179 0.02183 0.02186 Eigenvalues --- 0.02193 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02261 0.02267 0.02294 0.02428 Eigenvalues --- 0.02493 0.02506 0.03228 0.04560 0.04690 Eigenvalues --- 0.04931 0.05189 0.05462 0.05551 0.05621 Eigenvalues --- 0.05730 0.05916 0.06610 0.06849 0.07268 Eigenvalues --- 0.07400 0.08553 0.08636 0.09733 0.12715 Eigenvalues --- 0.15110 0.15574 0.15722 0.15821 0.15952 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16040 0.16164 0.16769 0.18073 Eigenvalues --- 0.19106 0.19559 0.20654 0.21989 0.22177 Eigenvalues --- 0.22393 0.22919 0.23298 0.23373 0.23935 Eigenvalues --- 0.24446 0.24567 0.24833 0.24985 0.24995 Eigenvalues --- 0.25096 0.25211 0.25772 0.26008 0.27071 Eigenvalues --- 0.27748 0.29384 0.29787 0.30586 0.31460 Eigenvalues --- 0.33191 0.33616 0.34471 0.34525 0.34579 Eigenvalues --- 0.34656 0.34709 0.34805 0.35326 0.35419 Eigenvalues --- 0.35433 0.35468 0.35485 0.35501 0.35591 Eigenvalues --- 0.35828 0.35959 0.36106 0.36492 0.36587 Eigenvalues --- 0.40285 0.40508 0.41052 0.41839 0.42434 Eigenvalues --- 0.43011 0.44270 0.45500 0.46223 0.46768 Eigenvalues --- 0.46920 0.46953 0.47574 0.47704 0.48008 Eigenvalues --- 0.48081 0.49078 0.50565 0.51847 0.52348 Eigenvalues --- 0.52794 0.54442 0.54605 0.56904 0.59578 Eigenvalues --- 0.63494 0.68166 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.48877585D-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= 1.84538079D-03 Quartic linear search produced a step of -0.41087. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 -0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 -0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84681 0.00000 0.00000 -0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 -0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 -0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 -0.00000 0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.866490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964499 7.976494 6.695284 2 9 0 -1.994936 10.815075 2.800231 3 9 0 2.386813 9.360410 -0.036214 4 8 0 1.081041 8.426421 4.479416 5 7 0 1.111870 11.203932 5.090606 6 7 0 2.122269 10.931440 5.941135 7 7 0 2.691605 12.622639 4.553037 8 7 0 -0.489686 7.380885 6.490436 9 7 0 3.765504 4.212537 11.970519 10 6 0 3.042681 11.806970 5.579394 11 6 0 1.468336 12.209200 4.271981 12 6 0 -0.110367 10.433906 5.116125 13 6 0 -0.055280 9.193677 4.184154 14 6 0 -1.352884 8.342782 4.378972 15 6 0 -1.366056 7.118870 3.456094 16 6 0 -1.475988 7.894142 5.808412 17 6 0 -2.183973 7.277296 8.050447 18 6 0 -0.864678 7.031810 7.769161 19 6 0 2.980434 4.692599 11.260203 20 6 0 0.122900 6.437267 8.679391 21 6 0 -0.115370 6.360405 10.059259 22 6 0 0.815478 5.786794 10.908719 23 6 0 2.015200 5.282284 10.387345 24 6 0 2.268727 5.360304 9.011661 25 6 0 1.328099 5.933277 8.170916 26 6 0 0.068874 9.646688 2.734781 27 6 0 1.185271 9.289560 1.978176 28 6 0 1.299762 9.720096 0.665683 29 6 0 0.335897 10.505888 0.054368 30 6 0 -0.782589 10.869151 0.796873 31 6 0 -0.895177 10.438622 2.108433 32 1 0 3.999957 11.861873 6.080504 33 1 0 0.813943 12.605644 3.508099 34 1 0 0.898235 7.980066 5.329387 35 1 0 -2.211531 8.977206 4.142406 36 1 0 -2.733974 7.069904 8.957227 37 1 0 -1.029265 6.767096 10.479592 38 1 0 0.623761 5.734297 11.974967 39 1 0 3.197135 4.969690 8.608950 40 1 0 1.518969 5.987392 7.104988 41 1 0 1.958249 8.675598 2.423269 42 1 0 0.459438 10.823647 -0.974778 43 1 0 -1.569423 11.482013 0.371151 44 1 0 -0.941479 11.084457 4.839059 45 1 0 -0.251471 10.109593 6.148622 46 1 0 -0.485102 6.498900 3.638068 47 1 0 -2.260459 6.517000 3.635702 48 1 0 -1.365621 7.427211 2.407752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916201 0.000000 3 F 8.710041 5.418597 0.000000 4 O 4.634533 4.241104 4.792525 0.000000 5 N 5.441335 3.879339 5.595385 2.844129 0.000000 6 N 5.930906 5.179787 6.186018 3.081541 1.348539 7 N 7.626755 5.320083 5.638817 4.495284 2.190268 8 N 2.553705 5.260898 7.402021 2.757631 4.374950 9 N 9.342827 12.683468 13.136324 9.004431 10.161426 10 C 7.211377 5.838252 6.160428 4.060307 2.081009 11 C 6.590768 4.012965 5.245927 3.808207 1.344537 12 C 4.083954 3.010026 5.825367 2.419678 1.444803 13 C 4.031236 2.882090 4.878845 1.402528 2.494998 14 C 2.845483 3.002813 5.874927 2.437432 3.842865 15 C 3.712531 3.806255 5.595064 2.957222 5.049700 16 C 1.734644 4.224963 7.157571 2.930520 4.262272 17 C 1.713058 6.333750 9.519744 4.973234 5.919603 18 C 2.540647 6.346719 8.770316 4.068560 5.337415 19 C 8.183195 11.567633 12.237233 7.970457 9.162582 20 C 3.979690 7.629873 9.467409 4.744950 6.048019 21 C 4.695275 8.721831 10.824949 6.069140 7.046515 22 C 6.069271 9.946337 11.620300 6.955148 7.955103 23 C 6.759252 10.210645 11.199098 6.757357 7.996084 24 C 6.292592 9.301355 9.893373 5.599368 7.131688 25 C 4.977813 7.982404 8.956735 4.461387 6.108589 26 C 5.260844 2.372493 3.623977 2.357389 3.010442 27 C 6.418398 3.621696 2.346591 2.648032 3.654781 28 C 7.588159 4.075574 1.343024 4.033112 4.670869 29 C 7.835318 3.614988 2.350868 4.945753 5.143257 30 C 6.922387 2.342254 3.607692 4.795953 4.705018 31 C 5.602086 1.352690 4.066142 3.684555 3.675226 32 H 7.998610 6.913372 6.802483 4.783919 3.123112 33 H 6.772281 3.405439 5.056443 4.298918 2.134920 34 H 4.097121 4.775389 5.736801 0.977292 3.239748 35 H 2.843513 2.286069 6.225149 3.355289 4.111251 36 H 2.447741 7.244383 10.599568 6.036991 6.843351 37 H 4.419136 8.734486 11.356806 6.573344 7.301448 38 H 6.765953 10.809610 12.669866 7.977463 8.806224 39 H 7.118197 9.739987 9.730051 5.786181 7.456061 40 H 4.921978 7.361045 7.945261 3.610301 5.606759 41 H 6.555326 4.510779 2.588762 2.249294 3.771408 42 H 8.869017 4.502745 2.595523 5.990101 6.112214 43 H 7.364072 2.554661 4.507654 5.765365 5.435063 44 H 4.147000 2.310662 6.149647 3.359328 2.072147 45 H 3.494205 3.840456 6.765650 2.719357 2.043446 46 H 4.204434 4.648757 5.471424 2.622214 5.176631 47 H 3.462201 4.386567 6.570014 3.939970 5.954551 48 H 4.608801 3.468097 4.877600 3.358030 5.253502 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441900 6.430405 0.000000 9 N 9.175911 11.265084 7.627345 0.000000 10 C 1.320821 1.357194 5.735664 9.952104 0.000000 11 C 2.201448 1.321481 5.662863 11.335391 2.085588 12 C 2.431634 3.599815 3.369502 10.035463 3.470106 13 C 3.293709 4.408994 2.965444 10.001881 4.286415 14 C 4.606321 5.891126 2.475608 10.044322 5.723863 15 C 5.734067 6.925270 3.169212 10.357370 6.776699 16 C 4.710652 6.426779 1.304369 8.888139 5.981726 17 C 6.028738 8.035909 2.305422 7.756029 7.344519 18 C 5.241244 7.365322 1.377538 6.858447 6.547113 19 C 8.243304 10.390141 6.482229 1.162473 9.104381 20 C 5.629663 7.866630 2.461139 5.389760 6.853380 21 C 6.546780 8.798475 3.730682 4.829848 7.727066 22 C 7.269936 9.520678 4.875019 3.508327 8.342941 23 C 7.189799 9.400930 5.085714 2.591209 8.169679 24 C 6.362950 8.532272 4.248314 3.508924 7.344316 25 C 5.530304 7.726303 2.867739 4.831033 6.645002 26 C 4.018424 4.363606 4.421627 11.335516 4.647814 27 C 4.390761 4.473071 5.177741 11.501334 4.770335 28 C 5.474876 5.047128 6.527004 12.814539 5.615814 29 C 6.166543 5.501638 7.202097 13.905507 6.288513 30 C 5.908089 5.408652 6.683595 13.778462 6.195539 31 C 4.902800 4.859117 5.358743 12.559730 5.424635 32 H 2.100200 2.150279 6.356429 9.657101 1.081898 33 H 3.230223 2.148907 6.155638 12.278782 3.145697 34 H 3.253168 5.037100 1.906142 8.155988 4.393899 35 H 5.082940 6.123606 3.320577 10.941040 6.138342 36 H 6.898649 8.925618 3.349417 7.712826 8.198737 37 H 6.918924 9.124490 4.072008 5.633689 8.123609 38 H 8.103267 10.334906 5.833619 3.490891 9.145047 39 H 6.619292 8.676036 4.888212 3.492344 7.480004 40 H 5.114893 7.205139 2.520752 5.645390 6.206177 41 H 4.182237 4.544541 4.920418 10.692758 4.576310 42 H 7.113823 6.227012 8.275437 14.906963 7.113173 43 H 6.704956 6.078286 7.445181 14.691904 6.964401 44 H 3.259530 3.955643 4.080147 10.965249 4.116266 45 H 2.520540 4.186047 2.760331 9.209009 3.749206 46 H 5.634706 6.959081 2.985619 9.629374 6.662553 47 H 6.634049 7.914750 3.468636 10.540016 7.738541 48 H 6.076988 6.932229 4.175848 11.318528 6.976727 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379719 1.552344 0.000000 14 C 4.787475 2.541661 1.563890 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965566 2.519011 1.503241 2.479220 17 C 7.206930 4.782705 4.811660 3.912250 4.669279 18 C 6.669227 4.379707 4.263926 3.667475 4.342983 19 C 10.374053 8.959093 8.918841 8.913631 9.256505 20 C 7.385843 5.359514 5.276049 4.929760 5.473975 21 C 8.379088 6.405310 6.522874 6.142225 6.763229 22 C 9.258499 7.483781 7.588467 7.339787 7.878777 23 C 9.256290 7.670919 7.620069 7.537320 7.927685 24 C 8.367351 6.824714 6.587911 6.593410 6.867935 25 C 7.389761 5.626418 5.332749 5.231847 5.558205 26 C 3.299689 2.514486 1.523586 2.534744 2.994858 27 C 3.723703 3.582587 2.532686 3.619729 3.661339 28 C 4.385139 4.722756 3.806954 4.766764 4.653961 29 C 4.687425 5.081901 4.350868 5.121836 5.093159 30 C 4.351870 4.392865 3.848359 4.420318 4.634274 31 C 3.660885 3.108401 2.562018 3.123682 3.613678 32 H 3.130574 4.456891 5.211559 6.628131 7.627430 33 H 1.081163 2.855966 3.585264 4.860612 5.904217 34 H 4.396441 2.661595 1.921873 2.470301 3.062335 35 H 4.899388 2.735872 2.167492 1.093495 2.153895 36 H 8.125472 5.740547 5.870948 4.948540 5.668868 37 H 8.624902 6.561756 6.816852 6.309127 7.040362 38 H 10.098201 8.346794 8.551326 8.271062 8.857066 39 H 8.614438 7.279907 6.928137 7.069168 7.210660 40 H 6.836621 5.136321 4.614086 4.607230 4.787279 41 H 4.017971 3.823910 2.724595 3.859940 3.813283 42 H 5.519611 6.129900 5.434732 6.172668 6.057262 43 H 4.997325 5.073672 4.697670 5.095516 5.347452 44 H 2.719161 1.091206 2.188447 2.810288 4.221225 45 H 3.299677 1.091393 2.176357 2.732471 4.175695 46 H 6.068385 4.220113 2.782945 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862941 4.236880 2.827189 2.173508 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430733 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541121 4.942198 3.762441 2.451183 2.423804 25 C 4.158042 3.762385 2.485247 3.716610 1.401805 26 C 3.860728 6.240644 5.749268 10.281196 6.755863 27 C 4.868285 7.230040 6.544863 10.512406 7.360060 28 C 6.122627 8.522818 7.897536 11.846697 8.739650 29 C 6.573673 8.983921 8.545679 12.898009 9.538871 30 C 5.869158 8.214599 7.958940 12.719725 9.088212 31 C 4.527866 6.852920 6.606901 11.480071 7.760464 32 H 6.767784 7.946068 7.060152 8.903213 7.156265 33 H 5.721317 7.616542 7.214016 11.287385 8.078902 34 H 2.423589 4.171098 3.155875 7.093488 3.768806 35 H 2.118874 4.261835 4.330349 9.796805 5.699569 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825941 2.737590 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183325 5.881606 4.632052 2.674487 3.407296 40 H 3.779757 4.033549 2.685834 4.591098 2.151776 41 H 4.885064 7.125895 6.264943 9.746822 6.893308 42 H 7.638033 10.050816 9.622254 13.915456 10.609268 43 H 6.515010 8.776611 8.662073 13.615020 9.866117 44 H 3.376901 5.133349 5.001534 9.872605 6.121881 45 H 2.554097 3.920894 3.531985 8.118946 4.475592 46 H 2.763865 4.791780 4.182583 8.565606 5.078229 47 H 2.689346 4.480387 4.393030 9.430186 5.579028 48 H 3.434340 5.703699 5.399258 10.233874 6.521436 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030042 9.070251 9.022081 7.912753 6.702733 27 C 8.693418 9.600037 9.352068 8.129135 7.045215 28 C 10.076179 10.982950 10.710590 9.465835 8.406505 29 C 10.839119 11.845538 11.699424 10.509327 9.368649 30 C 10.323070 11.429506 11.446304 10.350878 9.121094 31 C 8.969703 10.100043 10.178335 9.135325 7.873677 32 H 7.939304 8.388036 8.110434 7.338886 6.830585 33 H 9.098589 10.063095 10.119221 9.214149 8.156389 34 H 5.101214 5.995518 5.840256 4.722345 3.528231 35 H 6.800785 8.069975 8.397438 7.540844 6.166309 36 H 2.928301 4.248917 5.272141 5.287032 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142610 1.084234 41 H 8.244292 9.036259 8.657039 7.382038 6.399442 42 H 11.916413 12.911783 12.736755 11.526084 10.407401 43 H 11.054617 12.213255 12.313013 11.263442 10.001021 44 H 7.088695 8.245780 8.555153 7.777014 6.541170 45 H 5.419226 6.517936 6.812304 6.091316 4.901666 46 H 6.433318 7.420308 7.299617 6.144549 4.914706 47 H 6.774069 7.930407 8.086437 7.124072 5.812627 48 H 7.826030 8.928303 8.927741 7.816150 6.534678 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408660 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617323 5.600745 6.418609 7.181806 7.195484 33 H 3.147788 3.670826 4.079428 4.070106 3.593755 34 H 3.193344 3.609401 4.993902 5.875527 5.631666 35 H 2.762220 4.039767 4.996866 5.053545 4.100479 36 H 7.294834 8.306293 9.593969 10.024519 9.210514 37 H 8.335469 9.140080 10.509871 11.159190 10.518686 38 H 10.049664 10.625019 12.010141 12.843350 12.381209 39 H 8.134260 8.165540 9.447850 10.583810 10.567421 40 H 5.881490 6.107362 7.446192 8.457405 8.301870 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741529 3.991162 4.929677 4.985951 4.051034 45 H 3.459944 4.486569 5.711449 6.135307 5.431412 46 H 3.321353 3.651461 4.732538 5.438097 5.221109 47 H 4.004047 4.723085 5.635247 5.956362 5.402247 48 H 2.662855 3.187464 3.923823 4.232237 3.844712 31 32 33 34 35 31 C 0.000000 32 H 6.462609 0.000000 33 H 3.094533 4.161867 0.000000 34 H 4.431181 5.025264 4.971937 0.000000 35 H 2.829412 7.117591 4.766697 3.474745 0.000000 36 H 7.850822 8.751247 8.539620 5.213690 5.205117 37 H 9.141902 8.402488 9.278349 5.631267 6.814856 38 H 11.035685 9.148256 10.905935 7.020154 8.938923 39 H 9.429366 7.385103 9.487153 5.010274 8.078605 40 H 7.113867 6.458668 7.565443 2.740223 5.624278 41 H 3.368889 5.262726 4.234566 3.170633 4.520339 42 H 3.389604 7.961795 4.837083 6.929717 6.060445 43 H 2.135748 7.984922 4.096758 6.552638 4.572606 44 H 2.806344 5.153964 2.677120 3.641732 2.557121 45 H 4.104357 4.598887 3.786520 2.554967 3.024738 46 H 4.246099 7.405587 6.244736 2.639703 3.062175 47 H 4.424440 8.587055 6.822009 3.871237 2.512321 48 H 3.062598 7.870498 5.725157 3.737196 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305497 0.000000 38 H 4.707971 2.456688 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763417 4.299928 4.958039 2.472622 0.000000 41 H 8.202915 8.801815 10.083008 7.316505 5.416448 42 H 11.087524 12.242321 13.914898 11.559050 9.476000 43 H 9.723352 11.167040 13.133729 11.532205 9.223534 44 H 6.024033 7.103726 9.055129 8.290390 6.096581 45 H 4.826053 5.525807 7.338633 6.660683 4.587116 46 H 5.803183 6.868369 8.445004 6.372364 4.037013 47 H 5.371084 6.958247 8.858594 7.544050 5.157567 48 H 6.700424 8.105768 9.917419 8.081646 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477395 5.985925 4.529301 0.000000 45 H 4.562615 7.194310 6.082738 1.772407 0.000000 46 H 3.490517 6.393273 6.056394 4.762142 4.403927 47 H 4.891526 6.870340 5.982155 4.904023 4.822606 48 H 3.550608 5.129145 4.542102 4.412097 4.736097 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303430 0.0724289 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9618998822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000049 -0.000004 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2426 607. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000155 0.000000631 0.000000215 2 9 0.000000262 0.000001014 0.000000694 3 9 -0.000000320 0.000000506 -0.000000047 4 8 0.000000001 0.000000199 -0.000000279 5 7 0.000000837 -0.000000170 0.000000136 6 7 0.000000502 -0.000000397 0.000000326 7 7 0.000000916 -0.000000298 0.000000470 8 7 -0.000000400 -0.000000006 -0.000000253 9 7 -0.000000526 -0.000001995 -0.000001188 10 6 0.000000823 -0.000000788 0.000000363 11 6 0.000000764 -0.000000098 0.000000817 12 6 0.000000298 0.000000192 0.000000367 13 6 -0.000000120 0.000000417 0.000000007 14 6 -0.000000110 0.000000532 0.000000008 15 6 -0.000000405 0.000000794 -0.000000087 16 6 0.000000192 0.000000447 0.000000158 17 6 0.000000006 0.000000230 -0.000000011 18 6 -0.000000107 -0.000000213 -0.000000145 19 6 -0.000000290 -0.000001756 -0.000000792 20 6 -0.000000168 -0.000000575 -0.000000334 21 6 -0.000000113 -0.000000725 -0.000000488 22 6 -0.000000052 -0.000001171 -0.000000611 23 6 -0.000000397 -0.000001286 -0.000000785 24 6 -0.000000482 -0.000001102 -0.000000687 25 6 -0.000000436 -0.000000680 -0.000000533 26 6 0.000000039 0.000000513 0.000000351 27 6 -0.000000128 0.000000439 0.000000014 28 6 -0.000000177 0.000000634 0.000000244 29 6 0.000000004 0.000000986 0.000000328 30 6 0.000000176 0.000001132 0.000000456 31 6 0.000000225 0.000000900 0.000000521 32 1 0.000000910 -0.000000980 0.000000241 33 1 0.000000841 0.000000163 0.000000692 34 1 -0.000000250 -0.000000347 0.000000103 35 1 -0.000000135 0.000000818 0.000000329 36 1 -0.000000007 0.000000127 0.000000029 37 1 0.000000016 -0.000000572 -0.000000195 38 1 -0.000000056 -0.000001271 -0.000000542 39 1 -0.000000588 -0.000001267 -0.000000897 40 1 -0.000000487 -0.000000560 -0.000000583 41 1 -0.000000238 0.000000143 -0.000000145 42 1 -0.000000039 0.000001129 0.000000427 43 1 0.000000240 0.000001389 0.000000731 44 1 0.000000415 0.000000386 0.000000668 45 1 0.000000676 0.000000033 0.000000351 46 1 -0.000000712 0.000000530 -0.000000267 47 1 -0.000000720 0.000000958 -0.000000162 48 1 -0.000000523 0.000001017 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001995 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000052 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= 4.14D-11 DEPred=-3.87D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 1.33D-04 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00179 0.00297 0.00327 0.00420 0.00727 Eigenvalues --- 0.00849 0.00959 0.01214 0.01346 0.01630 Eigenvalues --- 0.01804 0.01896 0.02046 0.02074 0.02079 Eigenvalues --- 0.02138 0.02147 0.02180 0.02183 0.02186 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02297 0.02429 Eigenvalues --- 0.02493 0.02503 0.03247 0.04560 0.04696 Eigenvalues --- 0.04942 0.05149 0.05458 0.05547 0.05615 Eigenvalues --- 0.05816 0.05914 0.06621 0.06859 0.07262 Eigenvalues --- 0.07388 0.08528 0.08565 0.09712 0.12692 Eigenvalues --- 0.14930 0.15535 0.15719 0.15864 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16014 0.16043 0.16145 0.16758 0.18206 Eigenvalues --- 0.19000 0.19567 0.20704 0.21995 0.22172 Eigenvalues --- 0.22425 0.22913 0.23258 0.23368 0.23944 Eigenvalues --- 0.24444 0.24566 0.24831 0.24992 0.24998 Eigenvalues --- 0.25092 0.25188 0.25786 0.25987 0.27111 Eigenvalues --- 0.27771 0.29388 0.29788 0.30645 0.31526 Eigenvalues --- 0.32980 0.33604 0.34466 0.34526 0.34573 Eigenvalues --- 0.34660 0.34716 0.34806 0.35310 0.35405 Eigenvalues --- 0.35419 0.35467 0.35481 0.35499 0.35530 Eigenvalues --- 0.35816 0.35876 0.35970 0.36504 0.36607 Eigenvalues --- 0.40299 0.40436 0.41017 0.41815 0.42433 Eigenvalues --- 0.43019 0.44251 0.45503 0.46057 0.46743 Eigenvalues --- 0.46864 0.46960 0.47547 0.47690 0.47997 Eigenvalues --- 0.48083 0.48951 0.49843 0.51876 0.52385 Eigenvalues --- 0.52793 0.54396 0.54604 0.56918 0.59552 Eigenvalues --- 0.63246 0.68232 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.13430789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78617210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 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D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000039 0.000004 NO Predicted change in Energy=-2.619518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976559 6.695310 2 9 0 -1.994930 10.815065 2.800228 3 9 0 2.386824 9.360399 -0.036207 4 8 0 1.081052 8.426430 4.479428 5 7 0 1.111862 11.203961 5.090580 6 7 0 2.122282 10.931491 5.941091 7 7 0 2.691558 12.622703 4.552983 8 7 0 -0.489683 7.380880 6.490444 9 7 0 3.765472 4.212451 11.970509 10 6 0 3.042669 11.807041 5.579333 11 6 0 1.468292 12.209238 4.271950 12 6 0 -0.110361 10.433913 5.116126 13 6 0 -0.055270 9.193681 4.184160 14 6 0 -1.352872 8.342783 4.378981 15 6 0 -1.366036 7.118862 3.456115 16 6 0 -1.475977 7.894157 5.808426 17 6 0 -2.183957 7.277351 8.050472 18 6 0 -0.864673 7.031825 7.769176 19 6 0 2.980409 4.692530 11.260197 20 6 0 0.122897 6.437260 8.679401 21 6 0 -0.115384 6.360366 10.059265 22 6 0 0.815456 5.786735 10.908719 23 6 0 2.015182 5.282236 10.387345 24 6 0 2.268721 5.360287 9.011665 25 6 0 1.328100 5.933280 8.170925 26 6 0 0.068883 9.646684 2.734785 27 6 0 1.185281 9.289556 1.978183 28 6 0 1.299772 9.720085 0.665687 29 6 0 0.335905 10.505870 0.054367 30 6 0 -0.782583 10.869133 0.796869 31 6 0 -0.895170 10.438612 2.108433 32 1 0 3.999954 11.861964 6.080425 33 1 0 0.813876 12.605668 3.508081 34 1 0 0.898241 7.980066 5.329392 35 1 0 -2.211521 8.977200 4.142407 36 1 0 -2.733956 7.069986 8.957259 37 1 0 -1.029283 6.767045 10.479600 38 1 0 0.623730 5.734213 11.974965 39 1 0 3.197132 4.969682 8.608952 40 1 0 1.518979 5.987419 7.105000 41 1 0 1.958261 8.675598 2.423279 42 1 0 0.459445 10.823624 -0.974780 43 1 0 -1.569418 11.481991 0.371144 44 1 0 -0.941491 11.084448 4.839075 45 1 0 -0.251437 10.109602 6.148627 46 1 0 -0.485086 6.498891 3.638104 47 1 0 -2.260442 6.516996 3.635719 48 1 0 -1.365588 7.427194 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634525 4.241103 4.792525 0.000000 5 N 5.441308 3.879318 5.595373 2.844141 0.000000 6 N 5.930902 5.179770 6.185985 3.081551 1.348539 7 N 7.626726 5.320044 5.638808 4.495314 2.190268 8 N 2.553706 5.260902 7.402024 2.757638 4.374987 9 N 9.342829 12.683485 13.136334 9.004445 10.161510 10 C 7.211367 5.838223 6.160396 4.060329 2.081009 11 C 6.590728 4.012928 5.245932 3.808233 1.344537 12 C 4.083919 3.010027 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.495000 14 C 2.845483 3.002812 5.874926 2.437431 3.842868 15 C 3.712552 3.806260 5.595066 2.957218 5.049702 16 C 1.734644 4.224958 7.157571 2.930519 4.262278 17 C 1.713058 6.333736 9.519743 4.973231 5.919599 18 C 2.540648 6.346718 8.770318 4.068563 5.337442 19 C 8.183197 11.567649 12.237242 7.970470 9.162662 20 C 3.979691 7.629878 9.467414 4.744958 6.048068 21 C 4.695275 8.721849 10.824961 6.069156 7.046586 22 C 6.069271 9.946356 11.620313 6.955165 7.955183 23 C 6.759254 10.210658 11.199105 6.757369 7.996157 24 C 6.292594 9.301358 9.893373 5.599371 7.131742 25 C 4.977815 7.982402 8.956732 4.461387 6.108630 26 C 5.260832 2.372493 3.623977 2.357389 3.010430 27 C 6.418392 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835308 3.614989 2.350868 4.945753 5.143236 30 C 6.922373 2.342254 3.607692 4.795953 4.704996 31 C 5.602069 1.352690 4.066142 3.684555 3.675206 32 H 7.998610 6.913343 6.802440 4.783939 3.123112 33 H 6.772225 3.405393 5.056473 4.298945 2.134920 34 H 4.097114 4.775388 5.736798 0.977292 3.239779 35 H 2.843508 2.286068 6.225146 3.355289 4.111250 36 H 2.447740 7.244364 10.599567 6.036986 6.843338 37 H 4.419135 8.734512 11.356825 6.573366 7.301525 38 H 6.765952 10.809636 12.669884 7.977484 8.806314 39 H 7.118199 9.739984 9.730044 5.786179 7.456106 40 H 4.921981 7.361031 7.945249 3.610288 5.606776 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869008 4.502745 2.595523 5.990101 6.112193 43 H 7.364055 2.554662 4.507654 5.765365 5.435038 44 H 4.146934 2.310670 6.149666 3.359328 2.072148 45 H 3.494185 3.840472 6.765641 2.719343 2.043446 46 H 4.204450 4.648766 5.471440 2.622216 5.176641 47 H 3.462237 4.386564 6.570013 3.939970 5.954553 48 H 4.608822 3.468107 4.877592 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441958 6.430455 0.000000 9 N 9.176026 11.265226 7.627345 0.000000 10 C 1.320821 1.357194 5.735724 9.952255 0.000000 11 C 2.201448 1.321481 5.662899 11.335495 2.085588 12 C 2.431634 3.599816 3.369517 10.035499 3.470106 13 C 3.293710 4.409001 2.965452 10.001897 4.286419 14 C 4.606332 5.891129 2.475607 10.044321 5.723872 15 C 5.734074 6.925276 3.169196 10.357341 6.776707 16 C 4.710676 6.426789 1.304369 8.888139 5.981748 17 C 6.028758 8.035911 2.305422 7.756031 7.344539 18 C 5.241296 7.365364 1.377538 6.858448 6.547169 19 C 8.243415 10.390274 6.482230 1.162473 9.104524 20 C 5.629742 7.866704 2.461139 5.389761 6.853469 21 C 6.546884 8.798575 3.730687 4.829848 7.727183 22 C 7.270051 9.520798 4.875022 3.508327 8.343076 23 C 7.189904 9.401048 5.085714 2.591209 8.169809 24 C 6.363032 8.532368 4.248310 3.508925 7.344422 25 C 5.530370 7.726376 2.867733 4.831033 6.645086 26 C 4.018405 4.363594 4.421633 11.335531 4.647795 27 C 4.390737 4.473068 5.177746 11.501346 4.770315 28 C 5.474844 5.047111 6.527007 12.814551 5.615780 29 C 6.166507 5.501602 7.202100 13.905520 6.288471 30 C 5.908058 5.408609 6.683599 13.778478 6.195497 31 C 4.902777 4.859084 5.358747 12.559746 5.424604 32 H 2.100201 2.150279 6.356497 9.657283 1.081898 33 H 3.230222 2.148906 6.155661 12.278872 3.145697 34 H 3.253208 5.037149 1.906148 8.156002 4.393948 35 H 5.082949 6.123597 3.320579 10.941045 6.138344 36 H 6.898663 8.925610 3.349417 7.712830 8.198749 37 H 6.919035 9.124592 4.072018 5.633688 8.123729 38 H 8.103393 10.335038 5.833624 3.490891 9.145196 39 H 6.619361 8.676129 4.888206 3.492345 7.480102 40 H 5.114929 7.205187 2.520740 5.645390 6.206230 41 H 4.182220 4.544557 4.920423 10.692769 4.576304 42 H 7.113785 6.226971 8.275440 14.906976 7.113125 43 H 6.704924 6.078233 7.445184 14.691920 6.964355 44 H 3.259531 3.955643 4.080143 10.965273 4.116267 45 H 2.520539 4.186045 2.760348 9.209031 3.749204 46 H 5.634719 6.959104 2.985594 9.629332 6.662573 47 H 6.634062 7.914754 3.468622 10.539986 7.738553 48 H 6.076980 6.932220 4.175833 11.318495 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552344 0.000000 14 C 4.787473 2.541662 1.563890 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965560 2.519009 1.503241 2.479221 17 C 7.206918 4.782685 4.811652 3.912249 4.669286 18 C 6.669252 4.379710 4.263929 3.667475 4.342975 19 C 10.374150 8.959126 8.918856 8.913630 9.256477 20 C 7.385894 5.359531 5.276058 4.929759 5.473958 21 C 8.379161 6.405344 6.522893 6.142229 6.763212 22 C 9.258588 7.483818 7.588487 7.339790 7.878755 23 C 9.256376 7.670949 7.620083 7.537319 7.927659 24 C 8.367419 6.824729 6.587916 6.593404 6.867909 25 C 7.389811 5.626425 5.332749 5.231840 5.558184 26 C 3.299683 2.514487 1.523586 2.534743 2.994860 27 C 3.723709 3.582587 2.532686 3.619728 3.661340 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687405 5.081902 4.350868 5.121835 5.093163 30 C 4.351839 4.392867 3.848359 4.420317 4.634278 31 C 3.660858 3.108403 2.562017 3.123681 3.613682 32 H 3.130573 4.456892 5.211563 6.628144 7.627441 33 H 1.081163 2.855966 3.585269 4.860602 5.904215 34 H 4.396480 2.661602 1.921874 2.470295 3.062318 35 H 4.899375 2.735876 2.167493 1.093495 2.153894 36 H 8.125449 5.740520 5.870938 4.948539 5.668879 37 H 8.624979 6.561798 6.816878 6.309137 7.040350 38 H 10.098300 8.346840 8.551350 8.271068 8.857044 39 H 8.614502 7.279915 6.928136 7.069158 7.210632 40 H 6.836649 5.136309 4.614073 4.607216 4.787257 41 H 4.017993 3.823911 2.724596 3.859941 3.813283 42 H 5.519590 6.129901 5.434732 6.172667 6.057266 43 H 4.997285 5.073674 4.697669 5.095515 5.347457 44 H 2.719161 1.091206 2.188447 2.810276 4.221219 45 H 3.299675 1.091393 2.176356 2.732482 4.175701 46 H 6.068403 4.220115 2.782950 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236879 2.827184 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749270 10.281210 6.755869 27 C 4.868284 7.230037 6.544865 10.512417 7.360066 28 C 6.122626 8.522814 7.897538 11.846708 8.739655 29 C 6.573671 8.983915 8.545680 12.898021 9.538876 30 C 5.869155 8.214591 7.958940 12.719739 9.088217 31 C 4.527862 6.852910 6.606901 11.480085 7.760470 32 H 6.767812 7.946101 7.060220 8.903386 7.156371 33 H 5.721306 7.616514 7.214027 11.287467 8.078939 34 H 2.423585 4.171095 3.155879 7.093501 3.768815 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603770 2.939245 37 H 4.825949 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066165 4.646268 2.673935 3.406736 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885065 7.125895 6.264947 9.746833 6.893314 42 H 7.638031 10.050811 9.622255 13.915467 10.609272 43 H 6.515006 8.776601 8.662073 13.615035 9.866122 44 H 3.376874 5.133302 5.001515 9.872625 6.121877 45 H 2.554101 3.920880 3.531989 8.118968 4.475605 46 H 2.763861 4.791780 4.182566 8.565565 5.078200 47 H 2.689352 4.480405 4.393027 9.430157 5.579013 48 H 3.434340 5.703706 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030059 9.070269 9.022093 7.912755 6.702731 27 C 8.693433 9.600053 9.352078 8.129136 7.045214 28 C 10.076193 10.982965 10.710600 9.465835 8.406502 29 C 10.839134 11.845554 11.699434 10.509328 9.368646 30 C 10.323086 11.429524 11.446315 10.350879 9.121092 31 C 8.969720 10.100062 10.178347 9.135327 7.873674 32 H 7.939442 8.388197 8.110591 7.339014 6.830687 33 H 9.098644 10.063165 10.119292 9.214203 8.156427 34 H 5.101231 5.995535 5.840268 4.722349 3.528231 35 H 6.800795 8.069984 8.397442 7.540842 6.166305 36 H 2.928293 4.248912 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393714 2.142610 1.084233 41 H 8.244306 9.036273 8.657049 7.382039 6.399441 42 H 11.916427 12.911799 12.736765 11.526083 10.407398 43 H 11.054634 12.213273 12.313025 11.263443 10.001018 44 H 7.088709 8.245800 8.555167 7.777016 6.541162 45 H 5.419259 6.517969 6.812324 6.091319 4.901662 46 H 6.433287 7.420271 7.299578 6.144512 4.914674 47 H 6.774050 7.930383 8.086412 7.124050 5.812611 48 H 7.826014 8.928280 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617302 5.600719 6.418567 7.181755 7.195437 33 H 3.147791 3.670849 4.079446 4.070104 3.593731 34 H 3.193343 3.609399 4.993900 5.875525 5.631664 35 H 2.762218 4.039765 4.996863 5.053541 4.100475 36 H 7.294824 8.306288 9.593964 10.024512 9.210502 37 H 8.335493 9.140102 10.509892 11.159213 10.518710 38 H 10.049687 10.625039 12.010161 12.843372 12.381233 39 H 8.134256 8.165535 9.447844 10.583804 10.567416 40 H 5.881477 6.107349 7.446180 8.457392 8.301857 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741543 3.991178 4.929696 4.985972 4.051053 45 H 3.459945 4.486563 5.711445 6.135308 5.431419 46 H 3.321365 3.651475 4.732554 5.438113 5.221124 47 H 4.004046 4.723084 5.635246 5.956359 5.402244 48 H 2.662852 3.187456 3.923818 4.232237 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462576 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025316 4.971970 0.000000 35 H 2.829409 7.117597 4.766674 3.474742 0.000000 36 H 7.850809 8.751273 8.539581 5.213686 5.205114 37 H 9.141927 8.402628 9.278407 5.631289 6.814873 38 H 11.035709 9.148432 10.906015 7.020174 8.938936 39 H 9.429362 7.385223 9.487206 5.010271 8.078598 40 H 7.113853 6.458735 7.565462 2.740207 5.624266 41 H 3.368889 5.262713 4.234603 3.170631 4.520337 42 H 3.389604 7.961737 4.837080 6.929715 6.060441 43 H 2.135748 7.984871 4.096720 6.552636 4.572602 44 H 2.806360 5.153965 2.677119 3.641732 2.557111 45 H 4.104365 4.598885 3.786518 2.554962 3.024762 46 H 4.246111 7.405610 6.244752 2.639684 3.062175 47 H 4.424437 8.587073 6.821998 3.871226 2.512316 48 H 3.062602 7.870490 5.725150 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707961 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958038 2.472622 0.000000 41 H 8.202914 8.801836 10.083027 7.316500 5.416437 42 H 11.087516 12.242343 13.914919 11.559043 9.475987 43 H 9.723338 11.167065 13.133754 11.532200 9.223520 44 H 6.023976 7.103746 9.055157 8.290388 6.096559 45 H 4.826032 5.525854 7.338675 6.660676 4.587092 46 H 5.803187 6.868343 8.444966 6.372326 4.036984 47 H 5.371108 6.958232 8.858568 7.544027 5.157556 48 H 6.700435 8.105759 9.917398 8.081611 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477409 5.985946 4.529319 0.000000 45 H 4.562604 7.194311 6.082749 1.772407 0.000000 46 H 3.490530 6.393290 6.056408 4.762139 4.403925 47 H 4.891527 6.870337 5.982151 4.904011 4.822617 48 H 3.550596 5.129145 4.542110 4.412098 4.736101 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9609589583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000065 0.000009 -0.000002 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1099 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000058 0.000000512 0.000000273 2 9 0.000000400 0.000000999 0.000000623 3 9 -0.000000288 0.000000499 -0.000000077 4 8 0.000000128 -0.000000012 -0.000000254 5 7 0.000000486 -0.000000256 0.000000336 6 7 0.000000677 -0.000000401 0.000000335 7 7 0.000001079 -0.000000513 0.000000673 8 7 -0.000000162 0.000000059 -0.000000248 9 7 -0.000000500 -0.000001982 -0.000001163 10 6 0.000000835 -0.000000638 0.000000283 11 6 0.000000694 -0.000000083 0.000000607 12 6 0.000000524 0.000000114 0.000000295 13 6 -0.000000030 0.000000643 0.000000133 14 6 -0.000000147 0.000000540 0.000000115 15 6 -0.000000523 0.000000806 -0.000000005 16 6 -0.000000293 0.000000331 0.000000063 17 6 -0.000000125 0.000000188 -0.000000089 18 6 -0.000000144 -0.000000138 -0.000000007 19 6 -0.000000297 -0.000001765 -0.000000844 20 6 -0.000000179 -0.000000528 -0.000000380 21 6 -0.000000128 -0.000000708 -0.000000384 22 6 -0.000000112 -0.000001112 -0.000000569 23 6 -0.000000394 -0.000001276 -0.000000760 24 6 -0.000000511 -0.000001097 -0.000000812 25 6 -0.000000376 -0.000000773 -0.000000544 26 6 0.000000023 0.000000539 0.000000205 27 6 -0.000000080 0.000000387 0.000000058 28 6 -0.000000214 0.000000642 0.000000166 29 6 0.000000030 0.000000983 0.000000317 30 6 0.000000141 0.000001110 0.000000568 31 6 -0.000000025 0.000001013 0.000000516 32 1 0.000000838 -0.000001019 0.000000248 33 1 0.000000786 0.000000300 0.000000587 34 1 -0.000000202 -0.000000239 0.000000123 35 1 -0.000000023 0.000000885 0.000000316 36 1 -0.000000015 0.000000085 0.000000037 37 1 0.000000044 -0.000000571 -0.000000185 38 1 -0.000000069 -0.000001246 -0.000000520 39 1 -0.000000571 -0.000001286 -0.000000910 40 1 -0.000000463 -0.000000611 -0.000000594 41 1 -0.000000271 0.000000165 -0.000000110 42 1 -0.000000032 0.000001140 0.000000410 43 1 0.000000240 0.000001398 0.000000719 44 1 0.000000588 0.000000482 0.000000571 45 1 0.000000462 -0.000000075 0.000000353 46 1 -0.000000659 0.000000536 -0.000000303 47 1 -0.000000666 0.000000985 -0.000000125 48 1 -0.000000534 0.000000990 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000050 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= -4.09D-11 DEPred=-2.62D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.53D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00296 0.00326 0.00414 0.00725 Eigenvalues --- 0.00835 0.00957 0.01199 0.01336 0.01630 Eigenvalues --- 0.01804 0.01898 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02183 0.02186 Eigenvalues --- 0.02193 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02298 0.02428 Eigenvalues --- 0.02493 0.02508 0.03251 0.04571 0.04695 Eigenvalues --- 0.04945 0.05134 0.05444 0.05549 0.05614 Eigenvalues --- 0.05798 0.05913 0.06626 0.06859 0.07251 Eigenvalues --- 0.07391 0.08547 0.08567 0.09713 0.12683 Eigenvalues --- 0.14938 0.15542 0.15725 0.15875 0.15953 Eigenvalues --- 0.15995 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16012 0.16045 0.16137 0.16774 0.18231 Eigenvalues --- 0.18982 0.19616 0.20699 0.22003 0.22197 Eigenvalues --- 0.22472 0.22917 0.23266 0.23370 0.23943 Eigenvalues --- 0.24443 0.24593 0.24839 0.24988 0.25002 Eigenvalues --- 0.25100 0.25207 0.25787 0.25952 0.27159 Eigenvalues --- 0.27762 0.29394 0.29783 0.30624 0.31535 Eigenvalues --- 0.32972 0.33595 0.34458 0.34520 0.34566 Eigenvalues --- 0.34655 0.34718 0.34806 0.35311 0.35400 Eigenvalues --- 0.35419 0.35469 0.35478 0.35495 0.35521 Eigenvalues --- 0.35806 0.35878 0.35969 0.36487 0.36639 Eigenvalues --- 0.40325 0.40388 0.41013 0.41821 0.42432 Eigenvalues --- 0.43022 0.44298 0.45506 0.46081 0.46731 Eigenvalues --- 0.46851 0.46963 0.47523 0.47668 0.48003 Eigenvalues --- 0.48086 0.48879 0.49626 0.51843 0.52376 Eigenvalues --- 0.52987 0.54323 0.54696 0.56920 0.59565 Eigenvalues --- 0.63268 0.68222 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.68671728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81287280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 -0.00001 -0.00001 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82540 D7 -2.92467 -0.00000 0.00000 -0.00001 -0.00001 -2.92468 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56101 D15 2.57660 -0.00000 0.00000 -0.00001 -0.00001 2.57660 D16 0.53646 -0.00000 0.00000 -0.00001 -0.00001 0.53645 D17 1.54053 -0.00000 0.00000 -0.00001 -0.00001 1.54052 D18 -0.60505 -0.00000 0.00000 -0.00001 -0.00001 -0.60506 D19 -2.64519 -0.00000 0.00000 -0.00001 -0.00001 -2.64520 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 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0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000024 0.000004 NO Predicted change in Energy=-9.454251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976522 6.695294 2 9 0 -1.994932 10.815071 2.800232 3 9 0 2.386821 9.360409 -0.036208 4 8 0 1.081046 8.426422 4.479422 5 7 0 1.111865 11.203944 5.090594 6 7 0 2.122274 10.931467 5.941117 7 7 0 2.691578 12.622671 4.553011 8 7 0 -0.489686 7.380878 6.490437 9 7 0 3.765491 4.212503 11.970515 10 6 0 3.042672 11.807009 5.579366 11 6 0 1.468312 12.209216 4.271966 12 6 0 -0.110364 10.433905 5.116128 13 6 0 -0.055275 9.193676 4.184158 14 6 0 -1.352879 8.342780 4.378974 15 6 0 -1.366046 7.118865 3.456101 16 6 0 -1.475984 7.894145 5.808416 17 6 0 -2.183966 7.277320 8.050457 18 6 0 -0.864677 7.031814 7.769166 19 6 0 2.980424 4.692571 11.260200 20 6 0 0.122898 6.437262 8.679394 21 6 0 -0.115371 6.360400 10.059262 22 6 0 0.815474 5.786781 10.908720 23 6 0 2.015192 5.282263 10.387344 24 6 0 2.268717 5.360283 9.011660 25 6 0 1.328092 5.933264 8.170917 26 6 0 0.068879 9.646686 2.734785 27 6 0 1.185277 9.289559 1.978181 28 6 0 1.299768 9.720095 0.665688 29 6 0 0.335904 10.505885 0.054371 30 6 0 -0.782583 10.869147 0.796875 31 6 0 -0.895172 10.438619 2.108436 32 1 0 3.999951 11.861924 6.080468 33 1 0 0.813908 12.605650 3.508088 34 1 0 0.898236 7.980060 5.329388 35 1 0 -2.211527 8.977200 4.142405 36 1 0 -2.733966 7.069942 8.957241 37 1 0 -1.029263 6.767096 10.479597 38 1 0 0.623759 5.734285 11.974968 39 1 0 3.197122 4.969664 8.608947 40 1 0 1.518961 5.987380 7.104988 41 1 0 1.958255 8.675597 2.423274 42 1 0 0.459445 10.823644 -0.974774 43 1 0 -1.569418 11.482008 0.371152 44 1 0 -0.941487 11.084447 4.839074 45 1 0 -0.251449 10.109590 6.148627 46 1 0 -0.485096 6.498891 3.638086 47 1 0 -2.260453 6.516999 3.635701 48 1 0 -1.365598 7.427203 2.407759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916189 0.000000 3 F 8.710040 5.418597 0.000000 4 O 4.634529 4.241103 4.792525 0.000000 5 N 5.441322 3.879325 5.595376 2.844136 0.000000 6 N 5.930907 5.179776 6.186002 3.081551 1.348539 7 N 7.626742 5.320059 5.638809 4.495301 2.190268 8 N 2.553705 5.260899 7.402022 2.757634 4.374969 9 N 9.342828 12.683472 13.136326 9.004434 10.161461 10 C 7.211374 5.838234 6.160411 4.060323 2.081009 11 C 6.590748 4.012941 5.245925 3.808220 1.344537 12 C 4.083936 3.010026 5.825366 2.419677 1.444803 13 C 4.031228 2.882089 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874926 2.437432 3.842867 15 C 3.712542 3.806258 5.595065 2.957220 5.049701 16 C 1.734644 4.224960 7.157571 2.930520 4.262277 17 C 1.713058 6.333741 9.519743 4.973232 5.919601 18 C 2.540648 6.346716 8.770316 4.068560 5.337427 19 C 8.183196 11.567637 12.237234 7.970460 9.162616 20 C 3.979691 7.629872 9.467410 4.744952 6.048041 21 C 4.695276 8.721832 10.824949 6.069141 7.046537 22 C 6.069271 9.946338 11.620301 6.955149 7.955129 23 C 6.759253 10.210647 11.199099 6.757360 7.996115 24 C 6.292592 9.301357 9.893375 5.599371 7.131720 25 C 4.977813 7.982404 8.956736 4.461390 6.108617 26 C 5.260837 2.372493 3.623977 2.357389 3.010434 27 C 6.418395 3.621696 2.346591 2.648032 3.654775 28 C 7.588155 4.075574 1.343024 4.033112 4.670858 29 C 7.835313 3.614989 2.350868 4.945753 5.143242 30 C 6.922380 2.342254 3.607692 4.795953 4.705003 31 C 5.602077 1.352690 4.066142 3.684555 3.675213 32 H 7.998613 6.913354 6.802463 4.783935 3.123112 33 H 6.772252 3.405409 5.056449 4.298929 2.134920 34 H 4.097117 4.775388 5.736799 0.977293 3.239766 35 H 2.843511 2.286068 6.225147 3.355290 4.111251 36 H 2.447741 7.244372 10.599567 6.036987 6.843343 37 H 4.419136 8.734487 11.356806 6.573345 7.301465 38 H 6.765953 10.809612 12.669867 7.977464 8.806250 39 H 7.118197 9.739988 9.730053 5.786185 7.456095 40 H 4.921978 7.361044 7.945262 3.610304 5.606786 41 H 6.555324 4.510779 2.588762 2.249295 3.771407 42 H 8.869013 4.502745 2.595523 5.990101 6.112199 43 H 7.364063 2.554662 4.507654 5.765365 5.435046 44 H 4.146962 2.310668 6.149660 3.359328 2.072148 45 H 3.494198 3.840467 6.765643 2.719346 2.043445 46 H 4.204439 4.648765 5.471438 2.622218 5.176639 47 H 3.462222 4.386562 6.570012 3.939972 5.954552 48 H 4.608814 3.468104 4.877592 3.358019 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441933 6.430432 0.000000 9 N 9.175962 11.265149 7.627345 0.000000 10 C 1.320821 1.357194 5.735698 9.952174 0.000000 11 C 2.201448 1.321481 5.662881 11.335436 2.085588 12 C 2.431634 3.599816 3.369508 10.035472 3.470106 13 C 3.293712 4.408998 2.965447 10.001885 4.286419 14 C 4.606330 5.891128 2.475607 10.044321 5.723870 15 C 5.734074 6.925273 3.169204 10.357357 6.776705 16 C 4.710668 6.426786 1.304369 8.888138 5.981740 17 C 6.028749 8.035909 2.305422 7.756030 7.344530 18 C 5.241272 7.365343 1.377538 6.858447 6.547143 19 C 8.243355 10.390202 6.482229 1.162473 9.104448 20 C 5.629702 7.866666 2.461138 5.389760 6.853425 21 C 6.546818 8.798511 3.730683 4.829848 7.727111 22 C 7.269979 9.520724 4.875019 3.508327 8.342994 23 C 7.189848 9.400985 5.085714 2.591209 8.169741 24 C 6.363000 8.532329 4.248313 3.508925 7.344380 25 C 5.530349 7.726351 2.867737 4.831033 6.645058 26 C 4.018415 4.363598 4.421629 11.335519 4.647804 27 C 4.390750 4.473067 5.177743 11.501336 4.770326 28 C 5.474860 5.047115 6.527004 12.814541 5.615796 29 C 6.166523 5.501613 7.202097 13.905509 6.288488 30 C 5.908071 5.408623 6.683596 13.778466 6.195513 31 C 4.902787 4.859095 5.358744 12.559733 5.424616 32 H 2.100200 2.150279 6.356469 9.657187 1.081898 33 H 3.230222 2.148907 6.155648 12.278820 3.145697 34 H 3.253196 5.037129 1.906144 8.155992 4.393931 35 H 5.082947 6.123601 3.320577 10.941041 6.138345 36 H 6.898655 8.925613 3.349417 7.712828 8.198743 37 H 6.918957 9.124518 4.072010 5.633688 8.123646 38 H 8.103309 10.334950 5.833619 3.490891 9.145099 39 H 6.619344 8.676100 4.888210 3.492345 7.480073 40 H 5.114937 7.205186 2.520749 5.645390 6.206231 41 H 4.182232 4.544550 4.920419 10.692760 4.576310 42 H 7.113801 6.226984 8.275437 14.906966 7.113144 43 H 6.704937 6.078251 7.445181 14.691908 6.964373 44 H 3.259529 3.955645 4.080141 10.965250 4.116266 45 H 2.520536 4.186045 2.760337 9.209007 3.749202 46 H 5.634719 6.959097 2.985604 9.629352 6.662570 47 H 6.634061 7.914752 3.468633 10.540010 7.738551 48 H 6.076984 6.932220 4.175839 11.318510 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379720 1.552344 0.000000 14 C 4.787473 2.541662 1.563890 0.000000 15 C 5.883102 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965563 2.519010 1.503241 2.479220 17 C 7.206923 4.782692 4.811654 3.912250 4.669284 18 C 6.669238 4.379705 4.263926 3.667475 4.342980 19 C 10.374095 8.959101 8.918845 8.913630 9.256493 20 C 7.385866 5.359517 5.276051 4.929759 5.473968 21 C 8.379111 6.405313 6.522876 6.142225 6.763223 22 C 9.258530 7.483786 7.588470 7.339786 7.878769 23 C 9.256328 7.670926 7.620073 7.537319 7.927673 24 C 8.367391 6.824722 6.587915 6.593407 6.867922 25 C 7.389794 5.626424 5.332752 5.231845 5.558193 26 C 3.299682 2.514486 1.523586 2.534744 2.994859 27 C 3.723702 3.582587 2.532686 3.619728 3.661339 28 C 4.385131 4.722756 3.806953 4.766763 4.653962 29 C 4.687407 5.081901 4.350867 5.121836 5.093162 30 C 4.351847 4.392865 3.848359 4.420317 4.634277 31 C 3.660865 3.108402 2.562017 3.123681 3.613681 32 H 3.130574 4.456891 5.211564 6.628141 7.627440 33 H 1.081163 2.855967 3.585263 4.860604 5.904211 34 H 4.396463 2.661599 1.921874 2.470298 3.062325 35 H 4.899380 2.735875 2.167493 1.093495 2.153894 36 H 8.125459 5.740530 5.870942 4.948540 5.668875 37 H 8.624919 6.561757 6.816854 6.309128 7.040359 38 H 10.098230 8.346799 8.551328 8.271062 8.857059 39 H 8.614483 7.279916 6.928141 7.069165 7.210644 40 H 6.836653 5.136326 4.614088 4.607225 4.787265 41 H 4.017981 3.823911 2.724596 3.859940 3.813282 42 H 5.519593 6.129900 5.434732 6.172668 6.057265 43 H 4.997297 5.073673 4.697669 5.095515 5.347456 44 H 2.719163 1.091206 2.188447 2.810281 4.221221 45 H 3.299676 1.091393 2.176355 2.732479 4.175699 46 H 6.068396 4.220115 2.782950 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485247 3.716610 1.401805 26 C 3.860727 6.240639 5.749267 10.281199 6.755864 27 C 4.868284 7.230038 6.544863 10.512408 7.360061 28 C 6.122626 8.522815 7.897536 11.846699 8.739651 29 C 6.573671 8.983917 8.545678 12.898011 9.538872 30 C 5.869156 8.214594 7.958939 12.719728 9.088212 31 C 4.527863 6.852913 6.606899 11.480074 7.760465 32 H 6.767803 7.946086 7.060189 8.903296 7.156320 33 H 5.721311 7.616526 7.214019 11.287420 8.078917 34 H 2.423586 4.171095 3.155875 7.093491 3.768808 35 H 2.118874 4.261834 4.330350 9.796806 5.699570 36 H 3.489546 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779755 4.033550 2.685834 4.591098 2.151776 41 H 4.885064 7.125894 6.264944 9.746824 6.893309 42 H 7.638031 10.050813 9.622253 13.915458 10.609268 43 H 6.515008 8.776605 8.662072 13.615023 9.866117 44 H 3.376884 5.133318 5.001517 9.872605 6.121871 45 H 2.554100 3.920885 3.531982 8.118945 4.475590 46 H 2.763860 4.791777 4.182572 8.565585 5.078212 47 H 2.689351 4.480402 4.393035 9.430181 5.579028 48 H 3.434340 5.703704 5.399254 10.233857 6.521427 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070253 9.022083 7.912755 6.702734 27 C 8.693418 9.600038 9.352069 8.129137 7.045217 28 C 10.076180 10.982950 10.710592 9.465837 8.406506 29 C 10.839120 11.845539 11.699425 10.509329 9.368650 30 C 10.323071 11.429507 11.446306 10.350880 9.121095 31 C 8.969704 10.100045 10.178337 9.135327 7.873678 32 H 7.939360 8.388103 8.110511 7.338964 6.830653 33 H 9.098603 10.063117 10.119251 9.214180 8.156414 34 H 5.101216 5.995520 5.840258 4.722348 3.528234 35 H 6.800788 8.069977 8.397439 7.540844 6.166308 36 H 2.928300 4.248917 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036260 8.657041 7.382040 6.399444 42 H 11.916413 12.911784 12.736757 11.526085 10.407402 43 H 11.054618 12.213257 12.313016 11.263443 10.001022 44 H 7.088685 8.245773 8.555150 7.777014 6.541166 45 H 5.419226 6.517935 6.812303 6.091314 4.901663 46 H 6.433302 7.420290 7.299596 6.144527 4.914686 47 H 6.774070 7.930406 8.086433 7.124065 5.812623 48 H 7.826023 8.928292 8.927726 7.816132 6.534662 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617313 5.600734 6.418588 7.181778 7.195457 33 H 3.147783 3.670830 4.079428 4.070093 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039766 4.996864 5.053543 4.100477 36 H 7.294828 8.306290 9.593966 10.024515 9.210507 37 H 8.335470 9.140081 10.509871 11.159191 10.518687 38 H 10.049665 10.625019 12.010142 12.843351 12.381211 39 H 8.134262 8.165542 9.447852 10.583812 10.567423 40 H 5.881491 6.107363 7.446194 8.457406 8.301870 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741538 3.991173 4.929690 4.985965 4.051047 45 H 3.459944 4.486564 5.711445 6.135307 5.431416 46 H 3.321364 3.651474 4.732552 5.438111 5.221122 47 H 4.004045 4.723083 5.635244 5.956358 5.402243 48 H 2.662850 3.187454 3.923817 4.232236 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462590 0.000000 33 H 3.094512 4.161867 0.000000 34 H 4.431180 5.025299 4.971954 0.000000 35 H 2.829411 7.117597 4.766682 3.474744 0.000000 36 H 7.850814 8.751260 8.539598 5.213686 5.205116 37 H 9.141903 8.402535 9.278358 5.631268 6.814860 38 H 11.035687 9.148321 10.905956 7.020156 8.938926 39 H 9.429368 7.385187 9.487189 5.010276 8.078604 40 H 7.113867 6.458733 7.565467 2.740225 5.624275 41 H 3.368889 5.262725 4.234580 3.170632 4.520338 42 H 3.389604 7.961762 4.837070 6.929716 6.060443 43 H 2.135748 7.984891 4.096728 6.552637 4.572604 44 H 2.806355 5.153964 2.677124 3.641732 2.557116 45 H 4.104362 4.598883 3.786522 2.554961 3.024755 46 H 4.246110 7.405607 6.244743 2.639692 3.062175 47 H 4.424436 8.587070 6.821997 3.871233 2.512316 48 H 3.062600 7.870493 5.725145 3.737180 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801816 10.083009 7.316508 5.416451 42 H 11.087519 12.242322 13.914899 11.559051 9.476001 43 H 9.723344 11.167041 13.133731 11.532206 9.223533 44 H 6.023997 7.103712 9.055122 8.290393 6.096579 45 H 4.826040 5.525808 7.338633 6.660680 4.587112 46 H 5.803182 6.868356 8.444986 6.372341 4.036992 47 H 5.371103 6.958253 8.858595 7.544041 5.157560 48 H 6.700432 8.105765 9.917410 8.081624 5.697169 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985939 4.529313 0.000000 45 H 4.562607 7.194310 6.082745 1.772408 0.000000 46 H 3.490528 6.393288 6.056407 4.762142 4.403926 47 H 4.891526 6.870336 5.982150 4.904015 4.822614 48 H 3.550595 5.129144 4.542108 4.412097 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724287 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616909309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000046 -0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2438. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2865 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000034 0.000000592 0.000000287 2 9 0.000000328 0.000001040 0.000000655 3 9 -0.000000321 0.000000504 -0.000000042 4 8 -0.000000054 0.000000021 -0.000000149 5 7 0.000000689 0.000000025 0.000000270 6 7 0.000000714 -0.000000612 0.000000418 7 7 0.000000692 -0.000000368 0.000000384 8 7 -0.000000123 -0.000000045 -0.000000192 9 7 -0.000000476 -0.000002030 -0.000001136 10 6 0.000000767 -0.000000764 0.000000394 11 6 0.000000871 -0.000000008 0.000000560 12 6 0.000000376 0.000000111 0.000000357 13 6 0.000000108 0.000000408 0.000000182 14 6 -0.000000155 0.000000427 0.000000096 15 6 -0.000000506 0.000000810 -0.000000093 16 6 -0.000000253 0.000000528 0.000000066 17 6 -0.000000080 0.000000230 -0.000000036 18 6 -0.000000165 -0.000000172 -0.000000074 19 6 -0.000000345 -0.000001714 -0.000000891 20 6 -0.000000196 -0.000000528 -0.000000379 21 6 -0.000000110 -0.000000696 -0.000000378 22 6 -0.000000191 -0.000001118 -0.000000539 23 6 -0.000000338 -0.000001321 -0.000000734 24 6 -0.000000442 -0.000001082 -0.000000803 25 6 -0.000000370 -0.000000732 -0.000000583 26 6 0.000000006 0.000000549 0.000000215 27 6 -0.000000115 0.000000431 0.000000039 28 6 -0.000000171 0.000000654 0.000000118 29 6 -0.000000013 0.000000982 0.000000373 30 6 0.000000154 0.000001116 0.000000540 31 6 0.000000128 0.000000914 0.000000430 32 1 0.000000914 -0.000001005 0.000000283 33 1 0.000000897 0.000000188 0.000000775 34 1 -0.000000203 -0.000000153 -0.000000062 35 1 -0.000000015 0.000000863 0.000000318 36 1 -0.000000036 0.000000085 0.000000022 37 1 0.000000029 -0.000000600 -0.000000189 38 1 -0.000000086 -0.000001277 -0.000000530 39 1 -0.000000561 -0.000001280 -0.000000917 40 1 -0.000000457 -0.000000590 -0.000000563 41 1 -0.000000265 0.000000165 -0.000000109 42 1 -0.000000035 0.000001136 0.000000412 43 1 0.000000244 0.000001390 0.000000715 44 1 0.000000530 0.000000420 0.000000624 45 1 0.000000479 0.000000032 0.000000346 46 1 -0.000000674 0.000000543 -0.000000301 47 1 -0.000000658 0.000000972 -0.000000133 48 1 -0.000000545 0.000000962 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000032 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= -6.37D-12 DEPred=-9.45D-12 R= 6.73D-01 Trust test= 6.73D-01 RLast= 8.86D-05 DXMaxT set to 5.30D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00297 0.00326 0.00419 0.00723 Eigenvalues --- 0.00830 0.00957 0.01178 0.01344 0.01631 Eigenvalues --- 0.01804 0.01897 0.02048 0.02074 0.02079 Eigenvalues --- 0.02139 0.02147 0.02182 0.02183 0.02188 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02243 0.02262 0.02267 0.02300 0.02427 Eigenvalues --- 0.02493 0.02506 0.03251 0.04583 0.04694 Eigenvalues --- 0.04933 0.05137 0.05435 0.05550 0.05611 Eigenvalues --- 0.05774 0.05915 0.06629 0.06873 0.07231 Eigenvalues --- 0.07396 0.08539 0.08574 0.09722 0.12689 Eigenvalues --- 0.14949 0.15545 0.15730 0.15878 0.15954 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16012 0.16046 0.16131 0.16778 0.18269 Eigenvalues --- 0.18977 0.19612 0.20760 0.22003 0.22183 Eigenvalues --- 0.22472 0.22915 0.23267 0.23371 0.23950 Eigenvalues --- 0.24425 0.24606 0.24853 0.24982 0.25005 Eigenvalues --- 0.25117 0.25225 0.25783 0.25932 0.27200 Eigenvalues --- 0.27773 0.29406 0.29789 0.30622 0.31557 Eigenvalues --- 0.32921 0.33602 0.34456 0.34522 0.34565 Eigenvalues --- 0.34665 0.34730 0.34808 0.35307 0.35386 Eigenvalues --- 0.35419 0.35469 0.35474 0.35493 0.35516 Eigenvalues --- 0.35797 0.35859 0.35967 0.36492 0.36681 Eigenvalues --- 0.40311 0.40366 0.41008 0.41826 0.42433 Eigenvalues --- 0.43017 0.44325 0.45507 0.46036 0.46705 Eigenvalues --- 0.46884 0.46965 0.47502 0.47665 0.48007 Eigenvalues --- 0.48088 0.48796 0.49489 0.51842 0.52456 Eigenvalues --- 0.52922 0.54268 0.54749 0.56926 0.59568 Eigenvalues --- 0.63181 0.68244 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.50114574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77356487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 -0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25688 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 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D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.688909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976561 6.695311 2 9 0 -1.994932 10.815064 2.800227 3 9 0 2.386824 9.360399 -0.036208 4 8 0 1.081052 8.426432 4.479429 5 7 0 1.111862 11.203961 5.090581 6 7 0 2.122276 10.931494 5.941100 7 7 0 2.691562 12.622698 4.552987 8 7 0 -0.489683 7.380881 6.490444 9 7 0 3.765473 4.212450 11.970506 10 6 0 3.042666 11.807041 5.579343 11 6 0 1.468298 12.209233 4.271948 12 6 0 -0.110362 10.433914 5.116125 13 6 0 -0.055271 9.193682 4.184160 14 6 0 -1.352872 8.342783 4.378981 15 6 0 -1.366034 7.118862 3.456116 16 6 0 -1.475977 7.894158 5.808426 17 6 0 -2.183957 7.277353 8.050472 18 6 0 -0.864672 7.031826 7.769176 19 6 0 2.980410 4.692529 11.260195 20 6 0 0.122898 6.437261 8.679400 21 6 0 -0.115382 6.360369 10.059264 22 6 0 0.815458 5.786737 10.908718 23 6 0 2.015183 5.282236 10.387343 24 6 0 2.268720 5.360285 9.011662 25 6 0 1.328099 5.933279 8.170923 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185281 9.289556 1.978182 28 6 0 1.299771 9.720085 0.665687 29 6 0 0.335903 10.505869 0.054366 30 6 0 -0.782585 10.869132 0.796868 31 6 0 -0.895171 10.438611 2.108432 32 1 0 3.999947 11.861966 6.080441 33 1 0 0.813888 12.605660 3.508072 34 1 0 0.898241 7.980068 5.329393 35 1 0 -2.211522 8.977199 4.142406 36 1 0 -2.733955 7.069988 8.957260 37 1 0 -1.029280 6.767049 10.479600 38 1 0 0.623734 5.734216 11.974964 39 1 0 3.197130 4.969679 8.608949 40 1 0 1.518976 5.987416 7.104997 41 1 0 1.958261 8.675600 2.423279 42 1 0 0.459443 10.823623 -0.974781 43 1 0 -1.569421 11.481988 0.371143 44 1 0 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6.333735 9.519743 4.973230 5.919597 18 C 2.540648 6.346717 8.770318 4.068563 5.337440 19 C 8.183197 11.567649 12.237240 7.970469 9.162660 20 C 3.979691 7.629877 9.467413 4.744957 6.048066 21 C 4.695275 8.721848 10.824960 6.069155 7.046582 22 C 6.069271 9.946356 11.620312 6.955163 7.955180 23 C 6.759254 10.210658 11.199104 6.757368 7.996155 24 C 6.292594 9.301358 9.893372 5.599371 7.131742 25 C 4.977815 7.982401 8.956732 4.461387 6.108629 26 C 5.260832 2.372492 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704999 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998603 6.913348 6.802455 4.783940 3.123112 33 H 6.772229 3.405399 5.056457 4.298936 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447740 7.244364 10.599567 6.036986 6.843336 37 H 4.419135 8.734511 11.356824 6.573364 7.301521 38 H 6.765952 10.809635 12.669883 7.977482 8.806310 39 H 7.118199 9.739984 9.730044 5.786179 7.456107 40 H 4.921981 7.361031 7.945249 3.610289 5.606777 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112195 43 H 7.364054 2.554662 4.507654 5.765366 5.435042 44 H 4.146936 2.310669 6.149665 3.359328 2.072148 45 H 3.494182 3.840470 6.765642 2.719342 2.043445 46 H 4.204449 4.648767 5.471442 2.622217 5.176641 47 H 3.462239 4.386562 6.570012 3.939971 5.954553 48 H 4.608824 3.468108 4.877590 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441955 6.430451 0.000000 9 N 9.176022 11.265218 7.627345 0.000000 10 C 1.320821 1.357194 5.735721 9.952248 0.000000 11 C 2.201448 1.321481 5.662896 11.335491 2.085588 12 C 2.431634 3.599816 3.369518 10.035501 3.470106 13 C 3.293713 4.408999 2.965452 10.001897 4.286420 14 C 4.606333 5.891129 2.475606 10.044320 5.723872 15 C 5.734076 6.925274 3.169194 10.357337 6.776707 16 C 4.710673 6.426787 1.304369 8.888139 5.981745 17 C 6.028751 8.035907 2.305422 7.756031 7.344532 18 C 5.241291 7.365359 1.377538 6.858448 6.547163 19 C 8.243412 10.390266 6.482230 1.162473 9.104517 20 C 5.629736 7.866699 2.461139 5.389761 6.853462 21 C 6.546875 8.798567 3.730687 4.829848 7.727173 22 C 7.270043 9.520790 4.875022 3.508327 8.343066 23 C 7.189900 9.401041 5.085714 2.591209 8.169802 24 C 6.363031 8.532363 4.248310 3.508925 7.344417 25 C 5.530369 7.726372 2.867733 4.831033 6.645082 26 C 4.018411 4.363596 4.421633 11.335530 4.647801 27 C 4.390745 4.473068 5.177746 11.501345 4.770322 28 C 5.474853 5.047113 6.527007 12.814550 5.615789 29 C 6.166516 5.501607 7.202099 13.905519 6.288480 30 C 5.908065 5.408615 6.683598 13.778477 6.195505 31 C 4.902782 4.859089 5.358746 12.559745 5.424610 32 H 2.100201 2.150279 6.356493 9.657274 1.081898 33 H 3.230222 2.148906 6.155660 12.278869 3.145697 34 H 3.253208 5.037144 1.906147 8.156001 4.393946 35 H 5.082949 6.123599 3.320579 10.941045 6.138345 36 H 6.898655 8.925606 3.349417 7.712830 8.198741 37 H 6.919024 9.124584 4.072017 5.633688 8.123718 38 H 8.103384 10.335029 5.833624 3.490891 9.145185 39 H 6.619363 8.676124 4.888205 3.492345 7.480100 40 H 5.114932 7.205184 2.520741 5.645390 6.206230 41 H 4.182228 4.544554 4.920423 10.692767 4.576309 42 H 7.113794 6.226977 8.275439 14.906975 7.113136 43 H 6.704931 6.078241 7.445183 14.691920 6.964364 44 H 3.259530 3.955644 4.080146 10.965276 4.116266 45 H 2.520536 4.186045 2.760349 9.209034 3.749202 46 H 5.634721 6.959102 2.985591 9.629326 6.662574 47 H 6.634063 7.914753 3.468622 10.539984 7.738553 48 H 6.076982 6.932219 4.175831 11.318490 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552344 0.000000 14 C 4.787473 2.541662 1.563890 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206917 4.782685 4.811652 3.912249 4.669286 18 C 6.669250 4.379711 4.263929 3.667474 4.342974 19 C 10.374146 8.959128 8.918856 8.913629 9.256474 20 C 7.385892 5.359532 5.276057 4.929758 5.473956 21 C 8.379158 6.405344 6.522893 6.142229 6.763210 22 C 9.258584 7.483819 7.588486 7.339789 7.878753 23 C 9.256372 7.670950 7.620083 7.537318 7.927656 24 C 8.367416 6.824731 6.587916 6.593403 6.867905 25 C 7.389808 5.626427 5.332749 5.231839 5.558180 26 C 3.299681 2.514486 1.523586 2.534743 2.994860 27 C 3.723704 3.582587 2.532686 3.619728 3.661340 28 C 4.385132 4.722756 3.806953 4.766763 4.653963 29 C 4.687405 5.081902 4.350867 5.121835 5.093163 30 C 4.351842 4.392866 3.848359 4.420316 4.634278 31 C 3.660860 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585265 4.860601 5.904211 34 H 4.396475 2.661602 1.921874 2.470295 3.062317 35 H 4.899377 2.735876 2.167493 1.093495 2.153894 36 H 8.125449 5.740520 5.870938 4.948539 5.668878 37 H 8.624976 6.561797 6.816877 6.309137 7.040349 38 H 10.098296 8.346840 8.551349 8.271067 8.857042 39 H 8.614499 7.279918 6.928136 7.069157 7.210627 40 H 6.836647 5.136312 4.614074 4.607215 4.787253 41 H 4.017986 3.823911 2.724596 3.859941 3.813283 42 H 5.519590 6.129901 5.434732 6.172667 6.057266 43 H 4.997290 5.073673 4.697669 5.095514 5.347457 44 H 2.719163 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068399 4.220115 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511155 2.170166 1.092915 48 H 5.862931 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281209 6.755869 27 C 4.868285 7.230037 6.544865 10.512416 7.360065 28 C 6.122626 8.522814 7.897538 11.846707 8.739655 29 C 6.573670 8.983915 8.545679 12.898020 9.538875 30 C 5.869154 8.214590 7.958940 12.719738 9.088217 31 C 4.527861 6.852909 6.606900 11.480085 7.760470 32 H 6.767809 7.946091 7.060212 8.903377 7.156362 33 H 5.721307 7.616516 7.214027 11.287464 8.078938 34 H 2.423584 4.171094 3.155877 7.093500 3.768813 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603770 2.939245 37 H 4.825949 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885065 7.125895 6.264947 9.746831 6.893313 42 H 7.638030 10.050811 9.622254 13.915466 10.609271 43 H 6.515005 8.776600 8.662072 13.615034 9.866121 44 H 3.376876 5.133304 5.001517 9.872628 6.121880 45 H 2.554099 3.920878 3.531989 8.118971 4.475606 46 H 2.763860 4.791778 4.182563 8.565559 5.078196 47 H 2.689353 4.480407 4.393027 9.430155 5.579013 48 H 3.434340 5.703706 5.399248 10.233838 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030058 9.070268 9.022092 7.912755 6.702731 27 C 8.693431 9.600051 9.352077 8.129136 7.045213 28 C 10.076192 10.982963 10.710598 9.465835 8.406502 29 C 10.839133 11.845553 11.699433 10.509327 9.368646 30 C 10.323085 11.429523 11.446314 10.350879 9.121091 31 C 8.969720 10.100061 10.178346 9.135326 7.873674 32 H 7.939429 8.388184 8.110582 7.339009 6.830682 33 H 9.098644 10.063164 10.119289 9.214200 8.156424 34 H 5.101229 5.995533 5.840266 4.722349 3.528231 35 H 6.800796 8.069984 8.397442 7.540841 6.166305 36 H 2.928293 4.248913 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393714 2.142610 1.084234 41 H 8.244305 9.036272 8.657048 7.382038 6.399441 42 H 11.916426 12.911798 12.736764 11.526083 10.407398 43 H 11.054633 12.213273 12.313025 11.263443 10.001018 44 H 7.088711 8.245802 8.555170 7.777020 6.541165 45 H 5.419259 6.517970 6.812326 6.091323 4.901665 46 H 6.433283 7.420267 7.299573 6.144506 4.914668 47 H 6.774050 7.930382 8.086410 7.124047 5.812609 48 H 7.826012 8.928277 8.927709 7.816114 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600729 6.418580 7.181768 7.195448 33 H 3.147784 3.670836 4.079433 4.070095 3.593728 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024511 9.210501 37 H 8.335492 9.140100 10.509891 11.159212 10.518709 38 H 10.049686 10.625038 12.010160 12.843370 12.381232 39 H 8.134256 8.165534 9.447844 10.583804 10.567416 40 H 5.881477 6.107349 7.446180 8.457392 8.301856 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321366 3.651477 4.732556 5.438115 5.221126 47 H 4.004045 4.723084 5.635245 5.956358 5.402242 48 H 2.662851 3.187453 3.923816 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025314 4.971963 0.000000 35 H 2.829408 7.117598 4.766676 3.474742 0.000000 36 H 7.850809 8.751262 8.539584 5.213685 5.205114 37 H 9.141926 8.402613 9.278407 5.631286 6.814873 38 H 11.035709 9.148417 10.906014 7.020172 8.938936 39 H 9.429362 7.385221 9.487201 5.010272 8.078598 40 H 7.113853 6.458735 7.565459 2.740209 5.624266 41 H 3.368889 5.262722 4.234588 3.170632 4.520337 42 H 3.389604 7.961751 4.837072 6.929716 6.060440 43 H 2.135748 7.984881 4.096721 6.552636 4.572601 44 H 2.806358 5.153964 2.677123 3.641733 2.557113 45 H 4.104364 4.598883 3.786521 2.554962 3.024760 46 H 4.246113 7.405611 6.244747 2.639683 3.062176 47 H 4.424436 8.587074 6.821995 3.871225 2.512315 48 H 3.062602 7.870492 5.725145 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707961 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958038 2.472622 0.000000 41 H 8.202914 8.801834 10.083025 7.316499 5.416437 42 H 11.087516 12.242342 13.914918 11.559043 9.475986 43 H 9.723338 11.167064 13.133753 11.532200 9.223519 44 H 6.023979 7.103748 9.055159 8.290392 6.096563 45 H 4.826031 5.525853 7.338676 6.660680 4.587096 46 H 5.803185 6.868339 8.444962 6.372320 4.036978 47 H 5.371110 6.958233 8.858568 7.544024 5.157552 48 H 6.700436 8.105758 9.917395 8.081605 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490531 6.393292 6.056410 4.762141 4.403924 47 H 4.891527 6.870336 5.982149 4.904012 4.822615 48 H 3.550593 5.129145 4.542111 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9610600692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000048 0.000005 0.000000 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3118 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3145 1517. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000025 0.000000550 0.000000229 2 9 0.000000342 0.000001050 0.000000619 3 9 -0.000000297 0.000000499 -0.000000054 4 8 -0.000000037 -0.000000001 -0.000000177 5 7 0.000000560 -0.000000203 0.000000421 6 7 0.000000607 -0.000000403 0.000000241 7 7 0.000001052 -0.000000378 0.000000517 8 7 -0.000000160 0.000000037 -0.000000087 9 7 -0.000000489 -0.000001988 -0.000001147 10 6 0.000000807 -0.000000747 0.000000357 11 6 0.000000748 -0.000000133 0.000000678 12 6 0.000000502 0.000000157 0.000000352 13 6 0.000000018 0.000000491 0.000000136 14 6 -0.000000140 0.000000591 0.000000107 15 6 -0.000000524 0.000000785 -0.000000044 16 6 -0.000000220 0.000000295 0.000000049 17 6 -0.000000059 0.000000141 -0.000000037 18 6 -0.000000119 -0.000000135 -0.000000154 19 6 -0.000000172 -0.000001848 -0.000000748 20 6 -0.000000212 -0.000000531 -0.000000354 21 6 -0.000000135 -0.000000711 -0.000000437 22 6 -0.000000241 -0.000001046 -0.000000491 23 6 -0.000000438 -0.000001242 -0.000000802 24 6 -0.000000460 -0.000001125 -0.000000938 25 6 -0.000000436 -0.000000724 -0.000000558 26 6 0.000000032 0.000000538 0.000000239 27 6 -0.000000124 0.000000406 0.000000059 28 6 -0.000000184 0.000000636 0.000000136 29 6 0.000000005 0.000000990 0.000000355 30 6 0.000000138 0.000001123 0.000000545 31 6 0.000000083 0.000000940 0.000000471 32 1 0.000000872 -0.000001002 0.000000251 33 1 0.000000786 0.000000278 0.000000650 34 1 -0.000000141 -0.000000190 -0.000000035 35 1 -0.000000017 0.000000876 0.000000320 36 1 -0.000000015 0.000000113 0.000000020 37 1 0.000000072 -0.000000564 -0.000000186 38 1 -0.000000047 -0.000001242 -0.000000503 39 1 -0.000000555 -0.000001302 -0.000000900 40 1 -0.000000471 -0.000000617 -0.000000564 41 1 -0.000000254 0.000000148 -0.000000118 42 1 -0.000000035 0.000001144 0.000000410 43 1 0.000000249 0.000001401 0.000000718 44 1 0.000000572 0.000000440 0.000000595 45 1 0.000000456 0.000000010 0.000000329 46 1 -0.000000670 0.000000542 -0.000000295 47 1 -0.000000670 0.000000965 -0.000000126 48 1 -0.000000554 0.000000990 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000040 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= -1.14D-11 DEPred=-7.69D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.51D-05 DXMaxT set to 5.30D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00292 0.00325 0.00416 0.00716 Eigenvalues --- 0.00822 0.00956 0.01186 0.01333 0.01631 Eigenvalues --- 0.01805 0.01901 0.02052 0.02072 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02188 Eigenvalues --- 0.02193 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02300 0.02428 Eigenvalues --- 0.02493 0.02510 0.03250 0.04586 0.04692 Eigenvalues --- 0.04951 0.05130 0.05431 0.05550 0.05610 Eigenvalues --- 0.05809 0.05918 0.06633 0.06867 0.07228 Eigenvalues --- 0.07395 0.08543 0.08581 0.09734 0.12687 Eigenvalues --- 0.14924 0.15545 0.15735 0.15898 0.15954 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16012 0.16047 0.16131 0.16779 0.18301 Eigenvalues --- 0.18957 0.19634 0.20726 0.22013 0.22204 Eigenvalues --- 0.22524 0.22911 0.23259 0.23372 0.23950 Eigenvalues --- 0.24446 0.24622 0.24852 0.24977 0.25009 Eigenvalues --- 0.25129 0.25240 0.25775 0.25937 0.27234 Eigenvalues --- 0.27764 0.29407 0.29781 0.30616 0.31565 Eigenvalues --- 0.32866 0.33606 0.34456 0.34520 0.34563 Eigenvalues --- 0.34663 0.34740 0.34808 0.35299 0.35375 Eigenvalues --- 0.35419 0.35466 0.35474 0.35493 0.35514 Eigenvalues --- 0.35786 0.35858 0.35968 0.36490 0.36722 Eigenvalues --- 0.40321 0.40339 0.41047 0.41832 0.42430 Eigenvalues --- 0.43015 0.44359 0.45511 0.45977 0.46690 Eigenvalues --- 0.46868 0.46967 0.47495 0.47667 0.48007 Eigenvalues --- 0.48089 0.48744 0.49457 0.51841 0.52414 Eigenvalues --- 0.52987 0.54231 0.54797 0.56931 0.59566 Eigenvalues --- 0.63159 0.68286 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.16966020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81993721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 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2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 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0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.525837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976522 6.695292 2 9 0 -1.994931 10.815069 2.800233 3 9 0 2.386824 9.360415 -0.036206 4 8 0 1.081047 8.426421 4.479421 5 7 0 1.111861 11.203944 5.090595 6 7 0 2.122273 10.931468 5.941115 7 7 0 2.691567 12.622680 4.553015 8 7 0 -0.489686 7.380873 6.490434 9 7 0 3.765489 4.212501 11.970515 10 6 0 3.042666 11.807015 5.579366 11 6 0 1.468302 12.209221 4.271971 12 6 0 -0.110365 10.433901 5.116130 13 6 0 -0.055275 9.193674 4.184157 14 6 0 -1.352877 8.342775 4.378971 15 6 0 -1.366041 7.118861 3.456098 16 6 0 -1.475984 7.894140 5.808413 17 6 0 -2.183965 7.277321 8.050456 18 6 0 -0.864676 7.031812 7.769164 19 6 0 2.980422 4.692569 11.260200 20 6 0 0.122898 6.437261 8.679392 21 6 0 -0.115360 6.360421 10.059263 22 6 0 0.815484 5.786803 10.908722 23 6 0 2.015191 5.282262 10.387344 24 6 0 2.268707 5.360260 9.011656 25 6 0 1.328082 5.933241 8.170913 26 6 0 0.068880 9.646686 2.734785 27 6 0 1.185279 9.289561 1.978182 28 6 0 1.299771 9.720099 0.665689 29 6 0 0.335907 10.505890 0.054374 30 6 0 -0.782581 10.869150 0.796877 31 6 0 -0.895171 10.438619 2.108437 32 1 0 3.999947 11.861932 6.080466 33 1 0 0.813895 12.605655 3.508096 34 1 0 0.898237 7.980057 5.329386 35 1 0 -2.211526 8.977195 4.142401 36 1 0 -2.733963 7.069945 8.957241 37 1 0 -1.029244 6.767136 10.479599 38 1 0 0.623777 5.734324 11.974973 39 1 0 3.197103 4.969623 8.608942 40 1 0 1.518943 5.987340 7.104982 41 1 0 1.958257 8.675599 2.423275 42 1 0 0.459449 10.823651 -0.974771 43 1 0 -1.569416 11.482011 0.371155 44 1 0 -0.941491 11.084442 4.839078 45 1 0 -0.251448 10.109584 6.148629 46 1 0 -0.485092 6.498887 3.638085 47 1 0 -2.260449 6.516995 3.635696 48 1 0 -1.365590 7.427199 2.407756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792525 0.000000 5 N 5.441317 3.879322 5.595375 2.844137 0.000000 6 N 5.930905 5.179773 6.185997 3.081551 1.348539 7 N 7.626736 5.320053 5.638811 4.495306 2.190268 8 N 2.553706 5.260898 7.402022 2.757634 4.374971 9 N 9.342828 12.683470 13.136328 9.004434 10.161462 10 C 7.211372 5.838230 6.160408 4.060325 2.081009 11 C 6.590741 4.012936 5.245929 3.808225 1.344537 12 C 4.083930 3.010026 5.825367 2.419677 1.444803 13 C 4.031226 2.882089 4.878844 1.402528 2.494999 14 C 2.845483 3.002813 5.874926 2.437432 3.842867 15 C 3.712546 3.806260 5.595065 2.957219 5.049701 16 C 1.734644 4.224959 7.157571 2.930520 4.262277 17 C 1.713058 6.333738 9.519743 4.973230 5.919596 18 C 2.540648 6.346714 8.770316 4.068559 5.337425 19 C 8.183196 11.567635 12.237236 7.970460 9.162617 20 C 3.979691 7.629870 9.467410 4.744951 6.048039 21 C 4.695276 8.721823 10.824943 6.069133 7.046520 22 C 6.069271 9.946330 11.620296 6.955143 7.955115 23 C 6.759252 10.210645 11.199100 6.757359 7.996115 24 C 6.292591 9.301362 9.893382 5.599378 7.131736 25 C 4.977812 7.982409 8.956744 4.461399 6.108634 26 C 5.260836 2.372493 3.623977 2.357389 3.010433 27 C 6.418394 3.621696 2.346591 2.648032 3.654774 28 C 7.588154 4.075574 1.343024 4.033112 4.670856 29 C 7.835312 3.614989 2.350868 4.945753 5.143240 30 C 6.922378 2.342254 3.607692 4.795953 4.704999 31 C 5.602075 1.352690 4.066142 3.684555 3.675210 32 H 7.998612 6.913350 6.802458 4.783937 3.123112 33 H 6.772244 3.405403 5.056458 4.298935 2.134920 34 H 4.097117 4.775389 5.736799 0.977293 3.239769 35 H 2.843511 2.286069 6.225146 3.355290 4.111251 36 H 2.447741 7.244368 10.599567 6.036986 6.843337 37 H 4.419137 8.734471 11.356795 6.573331 7.301435 38 H 6.765954 10.809600 12.669858 7.977454 8.806226 39 H 7.118196 9.739998 9.730067 5.786198 7.456122 40 H 4.921977 7.361056 7.945277 3.610324 5.606820 41 H 6.555324 4.510779 2.588762 2.249295 3.771407 42 H 8.869012 4.502745 2.595523 5.990101 6.112196 43 H 7.364061 2.554662 4.507654 5.765365 5.435042 44 H 4.146953 2.310668 6.149662 3.359328 2.072148 45 H 3.494193 3.840468 6.765642 2.719344 2.043445 46 H 4.204442 4.648768 5.471441 2.622218 5.176640 47 H 3.462228 4.386564 6.570012 3.939972 5.954553 48 H 4.608818 3.468108 4.877591 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441937 6.430436 0.000000 9 N 9.175966 11.265155 7.627345 0.000000 10 C 1.320821 1.357194 5.735703 9.952180 0.000000 11 C 2.201448 1.321481 5.662883 11.335440 2.085588 12 C 2.431634 3.599816 3.369507 10.035470 3.470106 13 C 3.293712 4.409000 2.965446 10.001884 4.286420 14 C 4.606331 5.891129 2.475607 10.044321 5.723872 15 C 5.734075 6.925275 3.169202 10.357357 6.776707 16 C 4.710670 6.426787 1.304369 8.888138 5.981743 17 C 6.028747 8.035905 2.305422 7.756029 7.344527 18 C 5.241273 7.365343 1.377538 6.858447 6.547144 19 C 8.243358 10.390208 6.482229 1.162473 9.104454 20 C 5.629703 7.866667 2.461138 5.389760 6.853427 21 C 6.546802 8.798494 3.730681 4.829849 7.727094 22 C 7.269965 9.520709 4.875018 3.508328 8.342980 23 C 7.189850 9.400989 5.085714 2.591209 8.169746 24 C 6.363020 8.532352 4.248314 3.508925 7.344404 25 C 5.530371 7.726374 2.867739 4.831033 6.645083 26 C 4.018412 4.363598 4.421629 11.335519 4.647803 27 C 4.390746 4.473070 5.177743 11.501337 4.770324 28 C 5.474855 5.047115 6.527005 12.814542 5.615792 29 C 6.166518 5.501610 7.202097 13.905510 6.288483 30 C 5.908066 5.408618 6.683596 13.778466 6.195508 31 C 4.902783 4.859092 5.358743 12.559733 5.424612 32 H 2.100201 2.150279 6.356475 9.657196 1.081898 33 H 3.230222 2.148906 6.155649 12.278823 3.145697 34 H 3.253199 5.037136 1.906144 8.155992 4.393936 35 H 5.082948 6.123601 3.320577 10.941042 6.138346 36 H 6.898653 8.925607 3.349417 7.712826 8.198739 37 H 6.918927 9.124485 4.072006 5.633689 8.123614 38 H 8.103286 10.334924 5.833617 3.490891 9.145074 39 H 6.619378 8.676139 4.888213 3.492345 7.480114 40 H 5.114978 7.205229 2.520753 5.645391 6.206275 41 H 4.182229 4.544556 4.920420 10.692761 4.576311 42 H 7.113795 6.226980 8.275437 14.906966 7.113138 43 H 6.704932 6.078245 7.445181 14.691907 6.964366 44 H 3.259530 3.955644 4.080138 10.965246 4.116266 45 H 2.520536 4.186045 2.760336 9.209003 3.749202 46 H 5.634720 6.959102 2.985601 9.629351 6.662572 47 H 6.634062 7.914754 3.468633 10.540011 7.738553 48 H 6.076982 6.932221 4.175837 11.318509 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552344 0.000000 14 C 4.787474 2.541662 1.563890 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669287 18 C 6.669236 4.379701 4.263924 3.667474 4.342981 19 C 10.374098 8.959099 8.918844 8.913630 9.256492 20 C 7.385865 5.359513 5.276049 4.929759 5.473968 21 C 8.379093 6.405297 6.522867 6.142222 6.763226 22 C 9.258515 7.483772 7.588462 7.339784 7.878771 23 C 9.256329 7.670923 7.620071 7.537318 7.927673 24 C 8.367409 6.824730 6.587921 6.593409 6.867918 25 C 7.389813 5.626435 5.332759 5.231846 5.558190 26 C 3.299683 2.514486 1.523586 2.534744 2.994860 27 C 3.723706 3.582587 2.532686 3.619728 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653963 29 C 4.687407 5.081901 4.350867 5.121836 5.093164 30 C 4.351844 4.392865 3.848359 4.420317 4.634280 31 C 3.660862 3.108401 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211565 6.628143 7.627441 33 H 1.081163 2.855967 3.585266 4.860604 5.904214 34 H 4.396469 2.661599 1.921875 2.470298 3.062323 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125451 5.740523 5.870939 4.948540 5.668878 37 H 8.624887 6.561730 6.816839 6.309123 7.040363 38 H 10.098206 8.346779 8.551317 8.271059 8.857062 39 H 8.614515 7.279933 6.928152 7.069168 7.210639 40 H 6.836690 5.136349 4.614104 4.607229 4.787257 41 H 4.017987 3.823911 2.724596 3.859940 3.813282 42 H 5.519592 6.129900 5.434732 6.172668 6.057267 43 H 4.997292 5.073672 4.697669 5.095516 5.347458 44 H 2.719162 1.091206 2.188448 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068400 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719461 3.025745 2.501359 3.715892 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541121 4.942197 3.762441 2.451183 2.423804 25 C 4.158042 3.762384 2.485246 3.716610 1.401804 26 C 3.860726 6.240638 5.749266 10.281199 6.755863 27 C 4.868284 7.230037 6.544862 10.512409 7.360061 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573671 8.983916 8.545677 12.898012 9.538871 30 C 5.869155 8.214592 7.958937 12.719728 9.088211 31 C 4.527863 6.852911 6.606897 11.480073 7.760463 32 H 6.767806 7.946086 7.060192 8.903305 7.156324 33 H 5.721309 7.616518 7.214016 11.287422 8.078915 34 H 2.423587 4.171094 3.155875 7.093491 3.768807 35 H 2.118874 4.261834 4.330349 9.796806 5.699569 36 H 3.489546 1.080631 2.215224 6.603767 2.939242 37 H 4.825940 2.737591 2.728295 4.581548 2.162636 38 H 6.862963 5.066171 4.646267 2.673935 3.406736 39 H 6.183325 5.881605 4.632052 2.674487 3.407296 40 H 3.779757 4.033547 2.685833 4.591099 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893309 42 H 7.638031 10.050812 9.622253 13.915459 10.609267 43 H 6.515008 8.776603 8.662070 13.615023 9.866116 44 H 3.376880 5.133308 5.001510 9.872600 6.121865 45 H 2.554100 3.920878 3.531977 8.118941 4.475585 46 H 2.763860 4.791779 4.182572 8.565583 5.078211 47 H 2.689352 4.480408 4.393037 9.430182 5.579030 48 H 3.434340 5.703707 5.399254 10.233856 6.521427 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030035 9.070246 9.022082 7.912761 6.702741 27 C 8.693411 9.600032 9.352069 8.129144 7.045225 28 C 10.076173 10.982944 10.710592 9.465844 8.406514 29 C 10.839113 11.845533 11.699425 10.509335 9.368657 30 C 10.323062 11.429500 11.446305 10.350885 9.121102 31 C 8.969696 10.100037 10.178336 9.135332 7.873684 32 H 7.939345 8.388090 8.110518 7.338992 6.830681 33 H 9.098585 10.063102 10.119251 9.214196 8.156430 34 H 5.101209 5.995515 5.840258 4.722355 3.528242 35 H 6.800785 8.069975 8.397439 7.540845 6.166310 36 H 2.928303 4.248918 5.272141 5.287030 4.290760 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244286 9.036254 8.657042 7.382047 6.399452 42 H 11.916406 12.911778 12.736757 11.526091 10.407409 43 H 11.054610 12.213249 12.313014 11.263449 10.001028 44 H 7.088666 8.245757 8.555145 7.777020 6.541173 45 H 5.419207 6.517919 6.812297 6.091321 4.901672 46 H 6.433304 7.420291 7.299595 6.144522 4.914680 47 H 6.774078 7.930413 8.086434 7.124060 5.812617 48 H 7.826024 8.928293 8.927724 7.816128 6.534658 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600731 6.418583 7.181771 7.195451 33 H 3.147786 3.670838 4.079435 4.070097 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039765 4.996863 5.053542 4.100476 36 H 7.294826 8.306288 9.593965 10.024513 9.210505 37 H 8.335456 9.140068 10.509859 11.159177 10.518672 38 H 10.049655 10.625010 12.010132 12.843341 12.381200 39 H 8.134274 8.165555 9.447865 10.583824 10.567434 40 H 5.881506 6.107379 7.446208 8.457420 8.301884 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486563 5.711445 6.135306 5.431417 46 H 3.321366 3.651476 4.732555 5.438115 5.221126 47 H 4.004045 4.723083 5.635245 5.956359 5.402244 48 H 2.662850 3.187453 3.923816 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025304 4.971959 0.000000 35 H 2.829410 7.117598 4.766680 3.474744 0.000000 36 H 7.850812 8.751258 8.539589 5.213685 5.205116 37 H 9.141888 8.402504 9.278325 5.631257 6.814854 38 H 11.035675 9.148295 10.905932 7.020147 8.938923 39 H 9.429379 7.385234 9.487218 5.010288 8.078607 40 H 7.113881 6.458781 7.565499 2.740244 5.624279 41 H 3.368889 5.262724 4.234589 3.170632 4.520337 42 H 3.389604 7.961754 4.837073 6.929716 6.060442 43 H 2.135748 7.984884 4.096724 6.552637 4.572604 44 H 2.806356 5.153964 2.677123 3.641732 2.557115 45 H 4.104363 4.598883 3.786521 2.554960 3.024758 46 H 4.246113 7.405609 6.244749 2.639690 3.062175 47 H 4.424437 8.587072 6.821998 3.871232 2.512315 48 H 3.062603 7.870492 5.725147 3.737177 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305501 0.000000 38 H 4.707973 2.456689 0.000000 39 H 6.301604 4.959075 4.305455 0.000000 40 H 4.763414 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801804 10.082999 7.316521 5.416467 42 H 11.087518 12.242309 13.914889 11.559064 9.476014 43 H 9.723342 11.167026 13.133720 11.532217 9.223546 44 H 6.023986 7.103682 9.055099 8.290407 6.096598 45 H 4.826033 5.525779 7.338611 6.660695 4.587134 46 H 5.803185 6.868361 8.444990 6.372333 4.036981 47 H 5.371109 6.958265 8.858605 7.544032 5.157546 48 H 6.700436 8.105768 9.917412 8.081619 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529314 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490529 6.393292 6.056411 4.762142 4.403925 47 H 4.891525 6.870337 5.982152 4.904014 4.822615 48 H 3.550592 5.129146 4.542112 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9617030860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000061 -0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2820 2731. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000104 0.000000556 0.000000278 2 9 0.000000342 0.000001024 0.000000636 3 9 -0.000000304 0.000000496 -0.000000053 4 8 -0.000000071 0.000000004 -0.000000150 5 7 0.000000568 -0.000000012 0.000000305 6 7 0.000000759 -0.000000586 0.000000464 7 7 0.000000783 -0.000000461 0.000000499 8 7 -0.000000130 -0.000000034 -0.000000276 9 7 -0.000000468 -0.000002029 -0.000001130 10 6 0.000000787 -0.000000690 0.000000309 11 6 0.000000880 0.000000006 0.000000508 12 6 0.000000407 0.000000087 0.000000340 13 6 0.000000119 0.000000398 0.000000171 14 6 -0.000000194 0.000000380 0.000000124 15 6 -0.000000511 0.000000847 -0.000000101 16 6 -0.000000232 0.000000598 0.000000075 17 6 -0.000000132 0.000000237 -0.000000008 18 6 -0.000000185 -0.000000143 -0.000000040 19 6 -0.000000468 -0.000001643 -0.000001003 20 6 -0.000000179 -0.000000546 -0.000000390 21 6 -0.000000076 -0.000000705 -0.000000325 22 6 -0.000000101 -0.000001176 -0.000000587 23 6 -0.000000311 -0.000001337 -0.000000720 24 6 -0.000000436 -0.000001084 -0.000000658 25 6 -0.000000362 -0.000000751 -0.000000566 26 6 0.000000017 0.000000558 0.000000207 27 6 -0.000000113 0.000000428 0.000000047 28 6 -0.000000187 0.000000655 0.000000138 29 6 -0.000000001 0.000000973 0.000000351 30 6 0.000000141 0.000001117 0.000000550 31 6 0.000000106 0.000000940 0.000000462 32 1 0.000000862 -0.000001017 0.000000268 33 1 0.000000850 0.000000216 0.000000735 34 1 -0.000000197 -0.000000148 -0.000000055 35 1 -0.000000007 0.000000862 0.000000318 36 1 -0.000000050 0.000000074 0.000000025 37 1 0.000000005 -0.000000604 -0.000000186 38 1 -0.000000094 -0.000001278 -0.000000554 39 1 -0.000000581 -0.000001262 -0.000000920 40 1 -0.000000449 -0.000000576 -0.000000592 41 1 -0.000000264 0.000000171 -0.000000115 42 1 -0.000000040 0.000001139 0.000000408 43 1 0.000000243 0.000001391 0.000000709 44 1 0.000000562 0.000000433 0.000000607 45 1 0.000000469 0.000000025 0.000000367 46 1 -0.000000661 0.000000536 -0.000000298 47 1 -0.000000651 0.000000973 -0.000000130 48 1 -0.000000548 0.000000959 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 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= 6.50D-11 DEPred=-1.53D-11 R=-4.26D+00 Trust test=-4.26D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00298 0.00325 0.00419 0.00713 Eigenvalues --- 0.00818 0.00955 0.01160 0.01348 0.01630 Eigenvalues --- 0.01804 0.01898 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02183 0.02190 Eigenvalues --- 0.02194 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02243 0.02262 0.02267 0.02301 0.02426 Eigenvalues --- 0.02494 0.02508 0.03249 0.04594 0.04691 Eigenvalues --- 0.04928 0.05129 0.05430 0.05551 0.05608 Eigenvalues --- 0.05766 0.05919 0.06638 0.06875 0.07224 Eigenvalues --- 0.07400 0.08537 0.08583 0.09736 0.12696 Eigenvalues --- 0.14966 0.15540 0.15737 0.15888 0.15954 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16012 0.16048 0.16132 0.16787 0.18300 Eigenvalues --- 0.18950 0.19627 0.20768 0.22008 0.22173 Eigenvalues --- 0.22489 0.22906 0.23268 0.23375 0.23959 Eigenvalues --- 0.24424 0.24627 0.24860 0.24974 0.25011 Eigenvalues --- 0.25148 0.25264 0.25773 0.25924 0.27289 Eigenvalues --- 0.27784 0.29418 0.29787 0.30617 0.31575 Eigenvalues --- 0.32864 0.33625 0.34453 0.34519 0.34561 Eigenvalues --- 0.34667 0.34745 0.34811 0.35298 0.35369 Eigenvalues --- 0.35419 0.35471 0.35475 0.35493 0.35514 Eigenvalues --- 0.35782 0.35855 0.35968 0.36494 0.36758 Eigenvalues --- 0.40320 0.40328 0.41015 0.41838 0.42433 Eigenvalues --- 0.43012 0.44361 0.45509 0.45990 0.46693 Eigenvalues --- 0.46869 0.46966 0.47499 0.47671 0.48018 Eigenvalues --- 0.48091 0.48747 0.49391 0.51819 0.52468 Eigenvalues --- 0.52967 0.54197 0.54826 0.56928 0.59573 Eigenvalues --- 0.63114 0.68292 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.01488201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76232130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11756 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 0.00001 0.00001 1.27932 D6 -0.82540 -0.00000 0.00000 0.00001 0.00001 -0.82539 D7 -2.92468 0.00000 0.00000 0.00001 0.00001 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53645 -0.00000 0.00000 -0.00001 -0.00001 0.53645 D17 1.54052 -0.00000 0.00000 -0.00001 -0.00001 1.54052 D18 -0.60505 -0.00000 0.00000 -0.00001 -0.00001 -0.60506 D19 -2.64520 -0.00000 0.00000 -0.00001 -0.00001 -2.64521 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00000 0.00000 0.92729 D31 3.04347 0.00000 0.00000 0.00000 0.00000 3.04347 D32 -1.12614 -0.00000 0.00000 -0.00000 -0.00000 -1.12614 D33 3.05566 0.00000 0.00000 0.00000 0.00000 3.05566 D34 -1.11134 0.00000 0.00000 0.00000 0.00000 -1.11134 D35 1.00224 -0.00000 0.00000 0.00000 0.00000 1.00224 D36 -1.13918 0.00000 0.00000 0.00000 0.00000 -1.13918 D37 0.97700 0.00000 0.00000 0.00000 0.00000 0.97700 D38 3.09058 -0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 -0.00000 0.00000 0.00000 0.00000 -1.05419 D40 1.07412 -0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 -0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 -0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02810 D45 1.01244 -0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 -0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 0.00000 0.00000 -0.00000 -0.00000 -2.11154 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 0.00000 0.00000 0.00000 0.00000 1.00726 D55 3.10225 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13042 -0.00000 0.00000 0.00000 0.00000 -1.13042 D58 0.96457 -0.00000 0.00000 0.00000 0.00000 0.96457 D59 3.05524 -0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 -0.00000 0.00000 0.00000 0.00000 3.08693 D61 -1.10126 -0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36323 0.00000 0.00000 -0.00001 -0.00001 2.36321 D64 -0.80571 -0.00000 0.00000 -0.00002 -0.00002 -0.80573 D65 -1.77098 0.00000 0.00000 -0.00001 -0.00001 -1.77099 D66 1.34327 -0.00000 0.00000 -0.00002 -0.00002 1.34325 D67 0.30250 0.00000 0.00000 -0.00001 -0.00001 0.30249 D68 -2.86644 -0.00000 0.00000 -0.00002 -0.00002 -2.86645 D69 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10468 -0.00000 0.00000 0.00000 0.00000 3.10468 D72 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D73 2.87557 0.00000 0.00000 0.00005 0.00005 2.87562 D74 -0.26711 0.00000 0.00000 0.00005 0.00005 -0.26706 D75 -0.28164 0.00000 0.00000 0.00005 0.00005 -0.28159 D76 2.85887 0.00000 0.00000 0.00005 0.00005 2.85892 D77 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D78 -0.02909 0.00000 0.00000 0.00000 0.00000 -0.02909 D79 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D80 3.11357 0.00000 0.00000 0.00001 0.00001 3.11358 D81 -3.13385 0.00000 0.00000 -0.00000 -0.00000 -3.13385 D82 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D83 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D84 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 -0.00000 -0.00000 -3.11739 D88 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D89 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00352 -0.00000 0.00000 -0.00000 -0.00000 0.00352 D95 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D99 3.13780 0.00000 0.00000 0.00000 0.00000 3.13780 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.426719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976559 6.695310 2 9 0 -1.994933 10.815064 2.800227 3 9 0 2.386822 9.360399 -0.036208 4 8 0 1.081051 8.426433 4.479429 5 7 0 1.111862 11.203960 5.090583 6 7 0 2.122272 10.931494 5.941108 7 7 0 2.691567 12.622691 4.552990 8 7 0 -0.489684 7.380882 6.490443 9 7 0 3.765476 4.212454 11.970505 10 6 0 3.042665 11.807038 5.579351 11 6 0 1.468303 12.209228 4.271947 12 6 0 -0.110364 10.433915 5.116124 13 6 0 -0.055272 9.193682 4.184160 14 6 0 -1.352873 8.342783 4.378980 15 6 0 -1.366034 7.118862 3.456115 16 6 0 -1.475978 7.894158 5.808425 17 6 0 -2.183958 7.277351 8.050471 18 6 0 -0.864673 7.031826 7.769175 19 6 0 2.980412 4.692533 11.260193 20 6 0 0.122898 6.437261 8.679399 21 6 0 -0.115381 6.360371 10.059264 22 6 0 0.815460 5.786740 10.908718 23 6 0 2.015185 5.282238 10.387341 24 6 0 2.268720 5.360286 9.011661 25 6 0 1.328098 5.933279 8.170921 26 6 0 0.068881 9.646684 2.734784 27 6 0 1.185280 9.289557 1.978182 28 6 0 1.299769 9.720086 0.665686 29 6 0 0.335902 10.505869 0.054366 30 6 0 -0.782586 10.869132 0.796868 31 6 0 -0.895172 10.438611 2.108431 32 1 0 3.999944 11.861963 6.080453 33 1 0 0.813898 12.605652 3.508067 34 1 0 0.898240 7.980069 5.329394 35 1 0 -2.211523 8.977199 4.142405 36 1 0 -2.733957 7.069984 8.957258 37 1 0 -1.029278 6.767052 10.479600 38 1 0 0.623737 5.734221 11.974964 39 1 0 3.197130 4.969679 8.608947 40 1 0 1.518975 5.987415 7.104996 41 1 0 1.958260 8.675600 2.423279 42 1 0 0.459442 10.823623 -0.974781 43 1 0 -1.569422 11.481988 0.371143 44 1 0 -0.941491 11.084453 4.839070 45 1 0 -0.251444 10.109605 6.148625 46 1 0 -0.485084 6.498891 3.638107 47 1 0 -2.260441 6.516996 3.635718 48 1 0 -1.365584 7.427193 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441307 3.879323 5.595376 2.844137 0.000000 6 N 5.930893 5.179774 6.186003 3.081554 1.348539 7 N 7.626725 5.320054 5.638808 4.495304 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374984 9 N 9.342829 12.683484 13.136330 9.004442 10.161503 10 C 7.211360 5.838231 6.160412 4.060326 2.081009 11 C 6.590731 4.012936 5.245923 3.808221 1.344537 12 C 4.083920 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002811 5.874926 2.437432 3.842867 15 C 3.712553 3.806259 5.595064 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930519 4.262276 17 C 1.713058 6.333736 9.519743 4.973230 5.919597 18 C 2.540648 6.346717 8.770318 4.068562 5.337438 19 C 8.183197 11.567648 12.237238 7.970467 9.162655 20 C 3.979691 7.629877 9.467412 4.744956 6.048063 21 C 4.695275 8.721847 10.824959 6.069153 7.046578 22 C 6.069271 9.946355 11.620310 6.955161 7.955175 23 C 6.759254 10.210657 11.199102 6.757366 7.996151 24 C 6.292593 9.301357 9.893370 5.599369 7.131738 25 C 4.977815 7.982401 8.956731 4.461386 6.108627 26 C 5.260832 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648034 3.654774 28 C 7.588152 4.075574 1.343024 4.033114 4.670857 29 C 7.835308 3.614989 2.350868 4.945754 5.143241 30 C 6.922373 2.342254 3.607692 4.795954 4.705000 31 C 5.602070 1.352690 4.066142 3.684555 3.675211 32 H 7.998600 6.913352 6.802465 4.783940 3.123112 33 H 6.772234 3.405403 5.056446 4.298929 2.134920 34 H 4.097113 4.775387 5.736800 0.977293 3.239774 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244365 10.599567 6.036986 6.843337 37 H 4.419136 8.734510 11.356822 6.573362 7.301516 38 H 6.765953 10.809634 12.669881 7.977480 8.806305 39 H 7.118199 9.739983 9.730043 5.786178 7.456104 40 H 4.921980 7.361031 7.945248 3.610289 5.606776 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112197 43 H 7.364055 2.554662 4.507654 5.765366 5.435044 44 H 4.146940 2.310669 6.149664 3.359328 2.072148 45 H 3.494182 3.840468 6.765642 2.719343 2.043445 46 H 4.204448 4.648767 5.471441 2.622217 5.176639 47 H 3.462239 4.386563 6.570010 3.939971 5.954552 48 H 4.608824 3.468108 4.877589 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430447 0.000000 9 N 9.176015 11.265207 7.627345 0.000000 10 C 1.320821 1.357194 5.735716 9.952236 0.000000 11 C 2.201448 1.321481 5.662894 11.335483 2.085588 12 C 2.431634 3.599816 3.369518 10.035499 3.470106 13 C 3.293714 4.408998 2.965452 10.001896 4.286421 14 C 4.606333 5.891128 2.475606 10.044320 5.723872 15 C 5.734076 6.925273 3.169194 10.357337 6.776707 16 C 4.710670 6.426785 1.304369 8.888139 5.981742 17 C 6.028747 8.035906 2.305422 7.756031 7.344528 18 C 5.241286 7.365355 1.377538 6.858448 6.547157 19 C 8.243404 10.390256 6.482230 1.162473 9.104506 20 C 5.629730 7.866693 2.461138 5.389761 6.853455 21 C 6.546867 8.798560 3.730687 4.829849 7.727163 22 C 7.270034 9.520781 4.875022 3.508328 8.343055 23 C 7.189893 9.401032 5.085714 2.591209 8.169792 24 C 6.363026 8.532354 4.248310 3.508925 7.344409 25 C 5.530365 7.726365 2.867733 4.831033 6.645075 26 C 4.018415 4.363596 4.421632 11.335528 4.647804 27 C 4.390751 4.473067 5.177745 11.501343 4.770327 28 C 5.474860 5.047113 6.527006 12.814548 5.615796 29 C 6.166522 5.501610 7.202099 13.905517 6.288487 30 C 5.908070 5.408619 6.683598 13.778475 6.195511 31 C 4.902786 4.859092 5.358746 12.559744 5.424614 32 H 2.100200 2.150279 6.356488 9.657260 1.081898 33 H 3.230222 2.148906 6.155658 12.278862 3.145697 34 H 3.253207 5.037139 1.906146 8.155999 4.393943 35 H 5.082950 6.123600 3.320579 10.941045 6.138346 36 H 6.898651 8.925606 3.349417 7.712830 8.198738 37 H 6.919014 9.124577 4.072017 5.633688 8.123708 38 H 8.103374 10.335020 5.833623 3.490891 9.145173 39 H 6.619360 8.676115 4.888206 3.492345 7.480093 40 H 5.114931 7.205178 2.520741 5.645390 6.206226 41 H 4.182234 4.544551 4.920422 10.692765 4.576313 42 H 7.113801 6.226981 8.275439 14.906973 7.113143 43 H 6.704935 6.078247 7.445183 14.691918 6.964370 44 H 3.259529 3.955646 4.080147 10.965276 4.116266 45 H 2.520534 4.186045 2.760349 9.209035 3.749201 46 H 5.634722 6.959099 2.985590 9.629325 6.662572 47 H 6.634063 7.914752 3.468622 10.539984 7.738553 48 H 6.076984 6.932218 4.175830 11.318489 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563890 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965560 2.519009 1.503241 2.479220 17 C 7.206918 4.782686 4.811652 3.912250 4.669285 18 C 6.669248 4.379711 4.263928 3.667474 4.342974 19 C 10.374139 8.959127 8.918855 8.913629 9.256473 20 C 7.385888 5.359532 5.276057 4.929758 5.473955 21 C 8.379153 6.405343 6.522891 6.142228 6.763210 22 C 9.258578 7.483818 7.588485 7.339789 7.878753 23 C 9.256366 7.670949 7.620082 7.537317 7.927656 24 C 8.367410 6.824731 6.587915 6.593402 6.867904 25 C 7.389803 5.626428 5.332749 5.231839 5.558179 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723700 3.582587 2.532686 3.619728 3.661339 28 C 4.385128 4.722756 3.806953 4.766762 4.653963 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351843 4.392866 3.848358 4.420316 4.634278 31 C 3.660861 3.108402 2.562016 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628144 7.627442 33 H 1.081163 2.855967 3.585261 4.860601 5.904208 34 H 4.396470 2.661602 1.921875 2.470295 3.062317 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125451 5.740522 5.870938 4.948539 5.668878 37 H 8.624972 6.561796 6.816876 6.309137 7.040349 38 H 10.098290 8.346838 8.551348 8.271067 8.857042 39 H 8.614492 7.279918 6.928136 7.069157 7.210626 40 H 6.836643 5.136314 4.614075 4.607215 4.787252 41 H 4.017980 3.823911 2.724596 3.859940 3.813282 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997292 5.073673 4.697669 5.095514 5.347457 44 H 2.719165 1.091206 2.188448 2.810279 4.221221 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068395 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511155 2.170166 1.092915 48 H 5.862928 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281208 6.755868 27 C 4.868284 7.230037 6.544864 10.512415 7.360065 28 C 6.122626 8.522814 7.897537 11.846705 8.739654 29 C 6.573670 8.983915 8.545679 12.898018 9.538875 30 C 5.869154 8.214591 7.958939 12.719737 9.088216 31 C 4.527861 6.852910 6.606900 11.480083 7.760469 32 H 6.767806 7.946086 7.060205 8.903363 7.156353 33 H 5.721307 7.616520 7.214027 11.287458 8.078936 34 H 2.423584 4.171093 3.155877 7.093499 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264946 9.746829 6.893312 42 H 7.638030 10.050811 9.622254 13.915465 10.609271 43 H 6.515005 8.776601 8.662072 13.615033 9.866121 44 H 3.376878 5.133308 5.001520 9.872628 6.121882 45 H 2.554099 3.920879 3.531990 8.118971 4.475607 46 H 2.763860 4.791777 4.182562 8.565558 5.078195 47 H 2.689353 4.480406 4.393027 9.430155 5.579013 48 H 3.434340 5.703706 5.399248 10.233837 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030056 9.070267 9.022091 7.912754 6.702731 27 C 8.693430 9.600050 9.352075 8.129135 7.045213 28 C 10.076191 10.982962 10.710597 9.465833 8.406501 29 C 10.839132 11.845552 11.699431 10.509326 9.368645 30 C 10.323084 11.429521 11.446313 10.350878 9.121091 31 C 8.969719 10.100060 10.178345 9.135326 7.873674 32 H 7.939417 8.388170 8.110569 7.338999 6.830674 33 H 9.098642 10.063160 10.119284 9.214195 8.156420 34 H 5.101227 5.995532 5.840265 4.722348 3.528230 35 H 6.800795 8.069984 8.397442 7.540841 6.166305 36 H 2.928294 4.248913 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244303 9.036270 8.657046 7.382037 6.399440 42 H 11.916425 12.911796 12.736762 11.526081 10.407397 43 H 11.054632 12.213271 12.313023 11.263442 10.001018 44 H 7.088712 8.245803 8.555171 7.777021 6.541167 45 H 5.419259 6.517969 6.812326 6.091324 4.901667 46 H 6.433282 7.420266 7.299572 6.144504 4.914667 47 H 6.774050 7.930383 8.086410 7.124046 5.812608 48 H 7.826012 8.928277 8.927708 7.816113 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617314 5.600735 6.418589 7.181777 7.195455 33 H 3.147778 3.670826 4.079423 4.070088 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210502 37 H 8.335491 9.140099 10.509889 11.159210 10.518708 38 H 10.049684 10.625036 12.010158 12.843369 12.381231 39 H 8.134255 8.165533 9.447843 10.583803 10.567415 40 H 5.881477 6.107349 7.446179 8.457391 8.301856 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321366 3.651477 4.732555 5.438115 5.221126 47 H 4.004045 4.723083 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462589 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025312 4.971958 0.000000 35 H 2.829408 7.117599 4.766679 3.474742 0.000000 36 H 7.850810 8.751256 8.539589 5.213685 5.205115 37 H 9.141925 8.402600 9.278407 5.631284 6.814873 38 H 11.035707 9.148402 10.906011 7.020170 8.938936 39 H 9.429362 7.385213 9.487195 5.010271 8.078598 40 H 7.113853 6.458731 7.565454 2.740209 5.624266 41 H 3.368889 5.262728 4.234577 3.170632 4.520337 42 H 3.389604 7.961761 4.837065 6.929716 6.060440 43 H 2.135748 7.984889 4.096721 6.552636 4.572601 44 H 2.806357 5.153963 2.677127 3.641734 2.557115 45 H 4.104363 4.598881 3.786523 2.554963 3.024759 46 H 4.246113 7.405611 6.244742 2.639682 3.062175 47 H 4.424436 8.587073 6.821993 3.871225 2.512315 48 H 3.062602 7.870494 5.725140 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202914 8.801833 10.083023 7.316498 5.416436 42 H 11.087516 12.242341 13.914916 11.559042 9.475986 43 H 9.723339 11.167063 13.133752 11.532199 9.223519 44 H 6.023983 7.103748 9.055159 8.290393 6.096565 45 H 4.826032 5.525851 7.338675 6.660682 4.587099 46 H 5.803184 6.868339 8.444962 6.372318 4.036976 47 H 5.371109 6.958234 8.858569 7.544023 5.157551 48 H 6.700435 8.105758 9.917395 8.081604 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490530 6.393291 6.056410 4.762142 4.403923 47 H 4.891525 6.870335 5.982149 4.904014 4.822615 48 H 3.550591 5.129144 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611899948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000060 0.000002 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2438 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1279 221. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000120 0.000000596 0.000000219 2 9 0.000000331 0.000001059 0.000000611 3 9 -0.000000309 0.000000507 -0.000000040 4 8 -0.000000059 0.000000034 -0.000000219 5 7 0.000000729 -0.000000305 0.000000594 6 7 0.000000415 -0.000000341 0.000000052 7 7 0.000001206 -0.000000259 0.000000493 8 7 -0.000000141 0.000000001 0.000000114 9 7 -0.000000365 -0.000002066 -0.000001036 10 6 0.000000774 -0.000000829 0.000000397 11 6 0.000000553 -0.000000244 0.000000732 12 6 0.000000622 0.000000251 0.000000354 13 6 0.000000041 0.000000480 0.000000157 14 6 -0.000000114 0.000000643 0.000000073 15 6 -0.000000552 0.000000750 -0.000000062 16 6 -0.000000240 0.000000229 0.000000021 17 6 0.000000066 0.000000135 -0.000000081 18 6 -0.000000116 -0.000000179 -0.000000201 19 6 -0.000000573 -0.000001606 -0.000001103 20 6 -0.000000250 -0.000000485 -0.000000390 21 6 -0.000000120 -0.000000731 -0.000000441 22 6 -0.000000036 -0.000001120 -0.000000538 23 6 -0.000000301 -0.000001327 -0.000000690 24 6 -0.000000499 -0.000001155 -0.000000748 25 6 -0.000000379 -0.000000746 -0.000000509 26 6 0.000000027 0.000000528 0.000000248 27 6 -0.000000105 0.000000403 0.000000039 28 6 -0.000000178 0.000000637 0.000000122 29 6 -0.000000009 0.000000994 0.000000373 30 6 0.000000155 0.000001114 0.000000534 31 6 0.000000070 0.000000954 0.000000438 32 1 0.000000909 -0.000000986 0.000000255 33 1 0.000000775 0.000000309 0.000000633 34 1 -0.000000170 -0.000000188 -0.000000024 35 1 -0.000000016 0.000000889 0.000000322 36 1 -0.000000004 0.000000136 0.000000019 37 1 0.000000060 -0.000000545 -0.000000188 38 1 -0.000000064 -0.000001226 -0.000000540 39 1 -0.000000605 -0.000001284 -0.000000906 40 1 -0.000000486 -0.000000621 -0.000000563 41 1 -0.000000246 0.000000145 -0.000000114 42 1 -0.000000035 0.000001141 0.000000415 43 1 0.000000253 0.000001394 0.000000723 44 1 0.000000561 0.000000408 0.000000586 45 1 0.000000440 0.000000020 0.000000324 46 1 -0.000000657 0.000000536 -0.000000287 47 1 -0.000000679 0.000000954 -0.000000126 48 1 -0.000000557 0.000000995 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000055 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= -5.00D-11 DEPred=-1.43D-11 R= 3.51D+00 Trust test= 3.51D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00290 0.00324 0.00415 0.00699 Eigenvalues --- 0.00815 0.00958 0.01178 0.01335 0.01631 Eigenvalues --- 0.01805 0.01904 0.02053 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02190 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02302 0.02427 Eigenvalues --- 0.02493 0.02512 0.03249 0.04596 0.04688 Eigenvalues --- 0.04959 0.05129 0.05428 0.05550 0.05606 Eigenvalues --- 0.05817 0.05929 0.06642 0.06869 0.07225 Eigenvalues --- 0.07398 0.08560 0.08588 0.09743 0.12688 Eigenvalues --- 0.14919 0.15543 0.15740 0.15912 0.15956 Eigenvalues --- 0.15993 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16012 0.16050 0.16133 0.16782 0.18362 Eigenvalues --- 0.18948 0.19640 0.20731 0.22018 0.22209 Eigenvalues --- 0.22561 0.22903 0.23263 0.23375 0.23955 Eigenvalues --- 0.24456 0.24640 0.24859 0.24971 0.25015 Eigenvalues --- 0.25154 0.25269 0.25769 0.25955 0.27302 Eigenvalues --- 0.27773 0.29412 0.29779 0.30612 0.31574 Eigenvalues --- 0.32813 0.33630 0.34454 0.34518 0.34558 Eigenvalues --- 0.34663 0.34756 0.34812 0.35293 0.35363 Eigenvalues --- 0.35419 0.35471 0.35476 0.35495 0.35514 Eigenvalues --- 0.35773 0.35859 0.35970 0.36486 0.36805 Eigenvalues --- 0.40304 0.40348 0.40976 0.41839 0.42430 Eigenvalues --- 0.43003 0.44405 0.45509 0.46006 0.46697 Eigenvalues --- 0.46864 0.46969 0.47502 0.47694 0.48021 Eigenvalues --- 0.48092 0.48718 0.49465 0.51858 0.52347 Eigenvalues --- 0.53031 0.54192 0.54828 0.56923 0.59561 Eigenvalues --- 0.63058 0.68304 1.26424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.63060206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81144808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -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 0.000248 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.360805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976530 6.695294 2 9 0 -1.994932 10.815065 2.800231 3 9 0 2.386830 9.360421 -0.036204 4 8 0 1.081049 8.426423 4.479422 5 7 0 1.111856 11.203946 5.090596 6 7 0 2.122270 10.931471 5.941112 7 7 0 2.691555 12.622692 4.553020 8 7 0 -0.489685 7.380869 6.490432 9 7 0 3.765484 4.212490 11.970513 10 6 0 3.042660 11.807023 5.579367 11 6 0 1.468292 12.209229 4.271975 12 6 0 -0.110368 10.433900 5.116130 13 6 0 -0.055274 9.193673 4.184157 14 6 0 -1.352875 8.342772 4.378970 15 6 0 -1.366035 7.118857 3.456097 16 6 0 -1.475982 7.894138 5.808412 17 6 0 -2.183961 7.277329 8.050458 18 6 0 -0.864674 7.031814 7.769164 19 6 0 2.980419 4.692561 11.260199 20 6 0 0.122899 6.437260 8.679392 21 6 0 -0.115351 6.360438 10.059265 22 6 0 0.815492 5.786817 10.908724 23 6 0 2.015189 5.282256 10.387343 24 6 0 2.268697 5.360237 9.011653 25 6 0 1.328074 5.933221 8.170909 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289563 1.978182 28 6 0 1.299775 9.720102 0.665690 29 6 0 0.335909 10.505891 0.054374 30 6 0 -0.782581 10.869148 0.796876 31 6 0 -0.895170 10.438617 2.108436 32 1 0 3.999940 11.861942 6.080466 33 1 0 0.813882 12.605664 3.508103 34 1 0 0.898238 7.980056 5.329386 35 1 0 -2.211525 8.977189 4.142397 36 1 0 -2.733958 7.069957 8.957245 37 1 0 -1.029227 6.767169 10.479603 38 1 0 0.623792 5.734352 11.974977 39 1 0 3.197086 4.969584 8.608936 40 1 0 1.518928 5.987307 7.104977 41 1 0 1.958261 8.675603 2.423276 42 1 0 0.459452 10.823652 -0.974771 43 1 0 -1.569416 11.482008 0.371154 44 1 0 -0.941495 11.084438 4.839078 45 1 0 -0.251450 10.109582 6.148628 46 1 0 -0.485085 6.498884 3.638087 47 1 0 -2.260442 6.516989 3.635694 48 1 0 -1.365583 7.427194 2.407755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916180 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792525 0.000000 5 N 5.441308 3.879321 5.595374 2.844138 0.000000 6 N 5.930897 5.179772 6.185992 3.081549 1.348539 7 N 7.626726 5.320052 5.638815 4.495311 2.190268 8 N 2.553706 5.260899 7.402023 2.757635 4.374974 9 N 9.342827 12.683472 13.136329 9.004436 10.161470 10 C 7.211363 5.838228 6.160406 4.060327 2.081009 11 C 6.590730 4.012934 5.245934 3.808230 1.344537 12 C 4.083921 3.010026 5.825366 2.419677 1.444803 13 C 4.031223 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002813 5.874926 2.437432 3.842867 15 C 3.712552 3.806262 5.595067 2.957219 5.049702 16 C 1.734644 4.224958 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919588 18 C 2.540648 6.346713 8.770317 4.068559 5.337423 19 C 8.183195 11.567637 12.237237 7.970461 9.162623 20 C 3.979690 7.629870 9.467411 4.744951 6.048040 21 C 4.695276 8.721817 10.824939 6.069128 7.046509 22 C 6.069271 9.946326 11.620292 6.955139 7.955107 23 C 6.759252 10.210646 11.199101 6.757361 7.996121 24 C 6.292591 9.301368 9.893389 5.599385 7.131754 25 C 4.977812 7.982415 8.956750 4.461407 6.108652 26 C 5.260833 2.372493 3.623977 2.357389 3.010432 27 C 6.418393 3.621696 2.346591 2.648033 3.654774 28 C 7.588154 4.075574 1.343024 4.033113 4.670856 29 C 7.835310 3.614989 2.350868 4.945753 5.143239 30 C 6.922375 2.342254 3.607692 4.795954 4.704998 31 C 5.602071 1.352690 4.066142 3.684555 3.675209 32 H 7.998604 6.913348 6.802454 4.783938 3.123112 33 H 6.772232 3.405402 5.056469 4.298941 2.134920 34 H 4.097115 4.775389 5.736799 0.977293 3.239772 35 H 2.843510 2.286068 6.225146 3.355290 4.111251 36 H 2.447741 7.244364 10.599567 6.036984 6.843327 37 H 4.419137 8.734460 11.356786 6.573321 7.301413 38 H 6.765954 10.809593 12.669852 7.977447 8.806212 39 H 7.118195 9.740008 9.730078 5.786211 7.456150 40 H 4.921975 7.361067 7.945289 3.610341 5.606850 41 H 6.555324 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990101 6.112195 43 H 7.364058 2.554662 4.507654 5.765365 5.435041 44 H 4.146941 2.310668 6.149663 3.359328 2.072148 45 H 3.494183 3.840469 6.765642 2.719343 2.043445 46 H 4.204447 4.648769 5.471444 2.622218 5.176641 47 H 3.462237 4.386565 6.570013 3.939972 5.954553 48 H 4.608823 3.468110 4.877592 3.358016 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430441 0.000000 9 N 9.175976 11.265169 7.627344 0.000000 10 C 1.320821 1.357194 5.735708 9.952194 0.000000 11 C 2.201448 1.321481 5.662887 11.335450 2.085588 12 C 2.431634 3.599816 3.369508 10.035474 3.470106 13 C 3.293710 4.409002 2.965447 10.001886 4.286420 14 C 4.606331 5.891131 2.475607 10.044320 5.723872 15 C 5.734073 6.925278 3.169200 10.357352 6.776708 16 C 4.710670 6.426787 1.304369 8.888138 5.981743 17 C 6.028741 8.035897 2.305422 7.756028 7.344521 18 C 5.241272 7.365342 1.377538 6.858447 6.547144 19 C 8.243367 10.390220 6.482229 1.162473 9.104466 20 C 5.629706 7.866670 2.461138 5.389760 6.853431 21 C 6.546791 8.798482 3.730680 4.829848 7.727083 22 C 7.269958 9.520702 4.875017 3.508327 8.342973 23 C 7.189858 9.400999 5.085713 2.591209 8.169756 24 C 6.363042 8.532378 4.248315 3.508925 7.344431 25 C 5.530392 7.726398 2.867740 4.831033 6.645107 26 C 4.018409 4.363601 4.421630 11.335521 4.647802 27 C 4.390742 4.473074 5.177744 11.501339 4.770323 28 C 5.474850 5.047119 6.527005 12.814544 5.615790 29 C 6.166514 5.501612 7.202098 13.905512 6.288481 30 C 5.908063 5.408618 6.683597 13.778467 6.195505 31 C 4.902781 4.859092 5.358744 12.559735 5.424611 32 H 2.100201 2.150279 6.356479 9.657213 1.081898 33 H 3.230222 2.148907 6.155652 12.278832 3.145697 34 H 3.253200 5.037142 1.906144 8.155993 4.393940 35 H 5.082948 6.123601 3.320578 10.941042 6.138346 36 H 6.898644 8.925595 3.349417 7.712824 8.198730 37 H 6.918904 9.124459 4.072004 5.633689 8.123589 38 H 8.103271 10.334907 5.833616 3.490891 9.145058 39 H 6.619412 8.676179 4.888214 3.492344 7.480155 40 H 5.115013 7.205267 2.520756 5.645390 6.206315 41 H 4.182225 4.544561 4.920421 10.692763 4.576310 42 H 7.113791 6.226981 8.275438 14.906968 7.113135 43 H 6.704929 6.078243 7.445182 14.691909 6.964363 44 H 3.259530 3.955643 4.080138 10.965249 4.116266 45 H 2.520537 4.186044 2.760337 9.209006 3.749203 46 H 5.634718 6.959107 2.985598 9.629345 6.662574 47 H 6.634061 7.914756 3.468631 10.540006 7.738553 48 H 6.076980 6.932224 4.175835 11.318504 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379725 1.552344 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883108 3.914322 2.559889 1.532917 0.000000 16 C 5.445126 2.965560 2.519009 1.503241 2.479220 17 C 7.206908 4.782678 4.811649 3.912250 4.669290 18 C 6.669234 4.379698 4.263923 3.667474 4.342981 19 C 10.374107 8.959102 8.918845 8.913629 9.256488 20 C 7.385867 5.359513 5.276049 4.929758 5.473966 21 C 8.379082 6.405287 6.522862 6.142220 6.763227 22 C 9.258507 7.483765 7.588458 7.339782 7.878771 23 C 9.256336 7.670926 7.620073 7.537318 7.927669 24 C 8.367430 6.824742 6.587928 6.593410 6.867912 25 C 7.389832 5.626446 5.332766 5.231848 5.558184 26 C 3.299687 2.514486 1.523586 2.534744 2.994862 27 C 3.723711 3.582587 2.532686 3.619729 3.661341 28 C 4.385138 4.722756 3.806953 4.766763 4.653965 29 C 4.687410 5.081901 4.350867 5.121836 5.093166 30 C 4.351845 4.392865 3.848359 4.420318 4.634281 31 C 3.660863 3.108402 2.562017 3.123681 3.613684 32 H 3.130574 4.456891 5.211565 6.628143 7.627441 33 H 1.081163 2.855967 3.585270 4.860606 5.904218 34 H 4.396474 2.661600 1.921875 2.470297 3.062321 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125440 5.740514 5.870936 4.948540 5.668883 37 H 8.624863 6.561711 6.816828 6.309120 7.040366 38 H 10.098190 8.346767 8.551310 8.271057 8.857063 39 H 8.614547 7.279952 6.928163 7.069170 7.210631 40 H 6.836723 5.136371 4.614118 4.607232 4.787248 41 H 4.017993 3.823911 2.724596 3.859940 3.813283 42 H 5.519594 6.129900 5.434732 6.172668 6.057269 43 H 4.997292 5.073672 4.697669 5.095516 5.347460 44 H 2.719161 1.091206 2.188447 2.810279 4.221221 45 H 3.299675 1.091393 2.176355 2.732480 4.175699 46 H 6.068405 4.220115 2.782952 2.168384 1.092501 47 H 6.834464 4.707090 3.511156 2.170166 1.092915 48 H 5.862936 4.236879 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607138 5.695978 0.000000 20 C 3.594641 2.534340 1.468778 4.227287 0.000000 21 C 4.719460 3.025746 2.501358 3.715891 1.402396 22 C 5.975352 4.403183 3.772242 2.451089 2.423361 23 C 6.322721 5.203288 4.267250 1.428736 2.798551 24 C 5.541121 4.942196 3.762441 2.451183 2.423804 25 C 4.158043 3.762383 2.485246 3.716610 1.401804 26 C 3.860726 6.240635 5.749265 10.281200 6.755863 27 C 4.868284 7.230036 6.544862 10.512410 7.360061 28 C 6.122626 8.522813 7.897535 11.846702 8.739651 29 C 6.573671 8.983914 8.545677 12.898013 9.538871 30 C 5.869155 8.214590 7.958936 12.719729 9.088211 31 C 4.527862 6.852908 6.606896 11.480075 7.760463 32 H 6.767807 7.946080 7.060192 8.903319 7.156329 33 H 5.721308 7.616508 7.214014 11.287429 8.078916 34 H 2.423586 4.171093 3.155874 7.093493 3.768808 35 H 2.118874 4.261833 4.330349 9.796806 5.699570 36 H 3.489546 1.080631 2.215224 6.603765 2.939242 37 H 4.825938 2.737594 2.728295 4.581548 2.162636 38 H 6.862962 5.066172 4.646267 2.673935 3.406736 39 H 6.183326 5.881603 4.632052 2.674487 3.407295 40 H 3.779758 4.033545 2.685833 4.591099 2.151775 41 H 4.885065 7.125893 6.264944 9.746827 6.893310 42 H 7.638031 10.050811 9.622252 13.915460 10.609268 43 H 6.515007 8.776600 8.662069 13.615024 9.866115 44 H 3.376877 5.133299 5.001506 9.872603 6.121863 45 H 2.554098 3.920869 3.531973 8.118943 4.475584 46 H 2.763860 4.791782 4.182571 8.565577 5.078209 47 H 2.689353 4.480414 4.393038 9.430176 5.579029 48 H 3.434340 5.703710 5.399254 10.233851 6.521425 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030030 9.070242 9.022084 7.912768 6.702748 27 C 8.693407 9.600028 9.352071 8.129151 7.045232 28 C 10.076168 10.982941 10.710593 9.465850 8.406520 29 C 10.839108 11.845529 11.699426 10.509342 9.368663 30 C 10.323057 11.429496 11.446306 10.350892 9.121108 31 C 8.969691 10.100033 10.178337 9.135338 7.873690 32 H 7.939334 8.388083 8.110530 7.339022 6.830707 33 H 9.098574 10.063094 10.119257 9.214215 8.156448 34 H 5.101204 5.995511 5.840259 4.722362 3.528250 35 H 6.800783 8.069974 8.397439 7.540847 6.166312 36 H 2.928305 4.248919 5.272140 5.287028 4.290757 37 H 1.085026 2.132656 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244282 9.036251 8.657043 7.382055 6.399460 42 H 11.916402 12.911774 12.736758 11.526098 10.407415 43 H 11.054605 12.213245 12.313015 11.263455 10.001033 44 H 7.088656 8.245749 8.555146 7.777030 6.541183 45 H 5.419196 6.517911 6.812299 6.091332 4.901684 46 H 6.433304 7.420290 7.299590 6.144514 4.914672 47 H 6.774082 7.930415 8.086430 7.124051 5.812608 48 H 7.826024 8.928292 8.927721 7.816122 6.534653 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600729 6.418579 7.181767 7.195448 33 H 3.147793 3.670847 4.079444 4.070104 3.593735 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100476 36 H 7.294823 8.306287 9.593964 10.024512 9.210502 37 H 8.335446 9.140058 10.509850 11.159168 10.518663 38 H 10.049648 10.625003 12.010125 12.843334 12.381193 39 H 8.134285 8.165566 9.447876 10.583835 10.567445 40 H 5.881519 6.107392 7.446221 8.457431 8.301895 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321368 3.651479 4.732559 5.438118 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402245 48 H 2.662851 3.187454 3.923818 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094514 4.161867 0.000000 34 H 4.431180 5.025308 4.971965 0.000000 35 H 2.829410 7.117598 4.766680 3.474744 0.000000 36 H 7.850809 8.751249 8.539576 5.213683 5.205115 37 H 9.141878 8.402478 9.278301 5.631248 6.814851 38 H 11.035669 9.148279 10.905916 7.020141 8.938921 39 H 9.429390 7.385279 9.487248 5.010299 8.078610 40 H 7.113892 6.458822 7.565530 2.740261 5.624283 41 H 3.368889 5.262722 4.234599 3.170632 4.520337 42 H 3.389604 7.961750 4.837080 6.929716 6.060441 43 H 2.135748 7.984881 4.096726 6.552637 4.572603 44 H 2.806357 5.153964 2.677120 3.641732 2.557115 45 H 4.104363 4.598883 3.786519 2.554961 3.024759 46 H 4.246116 7.405610 6.244755 2.639687 3.062176 47 H 4.424438 8.587073 6.822001 3.871230 2.512315 48 H 3.062605 7.870491 5.725153 3.737174 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305507 0.000000 38 H 4.707975 2.456689 0.000000 39 H 6.301601 4.959075 4.305455 0.000000 40 H 4.763410 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801795 10.082993 7.316533 5.416482 42 H 11.087517 12.242299 13.914882 11.559074 9.476025 43 H 9.723339 11.167016 13.133713 11.532227 9.223556 44 H 6.023975 7.103663 9.055086 8.290424 6.096616 45 H 4.826023 5.525758 7.338598 6.660713 4.587155 46 H 5.803189 6.868363 8.444990 6.372322 4.036968 47 H 5.371117 6.958273 8.858609 7.544019 5.157531 48 H 6.700440 8.105770 9.917412 8.081612 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562605 7.194310 6.082746 1.772408 0.000000 46 H 3.490532 6.393295 6.056414 4.762142 4.403924 47 H 4.891526 6.870339 5.982153 4.904013 4.822615 48 H 3.550592 5.129148 4.542115 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616527123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000065 0.000002 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2814 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000195 0.000000490 0.000000300 2 9 0.000000361 0.000001016 0.000000629 3 9 -0.000000275 0.000000486 -0.000000081 4 8 -0.000000062 -0.000000031 -0.000000189 5 7 0.000000472 0.000000102 0.000000201 6 7 0.000000869 -0.000000618 0.000000647 7 7 0.000000674 -0.000000566 0.000000502 8 7 -0.000000196 0.000000018 -0.000000531 9 7 -0.000000556 -0.000001971 -0.000001210 10 6 0.000000827 -0.000000651 0.000000251 11 6 0.000000950 0.000000082 0.000000459 12 6 0.000000366 -0.000000003 0.000000314 13 6 0.000000105 0.000000429 0.000000116 14 6 -0.000000230 0.000000301 0.000000154 15 6 -0.000000492 0.000000896 -0.000000077 16 6 -0.000000144 0.000000657 0.000000125 17 6 -0.000000300 0.000000263 0.000000024 18 6 -0.000000181 -0.000000094 0.000000011 19 6 -0.000000274 -0.000001759 -0.000000834 20 6 -0.000000143 -0.000000589 -0.000000371 21 6 -0.000000101 -0.000000699 -0.000000258 22 6 -0.000000155 -0.000001163 -0.000000606 23 6 -0.000000343 -0.000001324 -0.000000701 24 6 -0.000000433 -0.000001060 -0.000000702 25 6 -0.000000361 -0.000000748 -0.000000637 26 6 0.000000042 0.000000559 0.000000200 27 6 -0.000000142 0.000000426 0.000000080 28 6 -0.000000232 0.000000657 0.000000185 29 6 0.000000039 0.000000971 0.000000316 30 6 0.000000126 0.000001119 0.000000575 31 6 0.000000104 0.000000923 0.000000498 32 1 0.000000840 -0.000001026 0.000000265 33 1 0.000000876 0.000000200 0.000000773 34 1 -0.000000162 -0.000000178 -0.000000000 35 1 -0.000000005 0.000000859 0.000000321 36 1 -0.000000059 0.000000053 0.000000040 37 1 0.000000002 -0.000000616 -0.000000191 38 1 -0.000000104 -0.000001284 -0.000000545 39 1 -0.000000558 -0.000001260 -0.000000933 40 1 -0.000000446 -0.000000558 -0.000000607 41 1 -0.000000276 0.000000177 -0.000000123 42 1 -0.000000044 0.000001140 0.000000403 43 1 0.000000234 0.000001398 0.000000700 44 1 0.000000575 0.000000460 0.000000605 45 1 0.000000476 0.000000036 0.000000386 46 1 -0.000000671 0.000000548 -0.000000303 47 1 -0.000000642 0.000000975 -0.000000134 48 1 -0.000000546 0.000000955 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000065 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= 1.68D-11 DEPred=-2.36D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00299 0.00324 0.00420 0.00703 Eigenvalues --- 0.00812 0.00954 0.01147 0.01359 0.01630 Eigenvalues --- 0.01805 0.01901 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02183 0.02191 Eigenvalues --- 0.02196 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02302 0.02424 Eigenvalues --- 0.02494 0.02510 0.03247 0.04599 0.04689 Eigenvalues --- 0.04925 0.05125 0.05432 0.05552 0.05606 Eigenvalues --- 0.05759 0.05923 0.06648 0.06878 0.07220 Eigenvalues --- 0.07406 0.08541 0.08583 0.09746 0.12701 Eigenvalues --- 0.14998 0.15537 0.15740 0.15887 0.15956 Eigenvalues --- 0.15992 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16050 0.16138 0.16799 0.18306 Eigenvalues --- 0.18921 0.19610 0.20761 0.22012 0.22161 Eigenvalues --- 0.22496 0.22903 0.23275 0.23379 0.23967 Eigenvalues --- 0.24424 0.24641 0.24866 0.24969 0.25017 Eigenvalues --- 0.25169 0.25289 0.25773 0.25920 0.27368 Eigenvalues --- 0.27797 0.29430 0.29792 0.30620 0.31583 Eigenvalues --- 0.32840 0.33654 0.34451 0.34518 0.34559 Eigenvalues --- 0.34668 0.34758 0.34816 0.35297 0.35362 Eigenvalues --- 0.35419 0.35475 0.35478 0.35494 0.35516 Eigenvalues --- 0.35773 0.35855 0.35968 0.36502 0.36824 Eigenvalues --- 0.40308 0.40331 0.40963 0.41841 0.42436 Eigenvalues --- 0.43016 0.44386 0.45511 0.45988 0.46700 Eigenvalues --- 0.46870 0.46967 0.47518 0.47693 0.48039 Eigenvalues --- 0.48093 0.48757 0.49359 0.51790 0.52450 Eigenvalues --- 0.52994 0.54161 0.54870 0.56919 0.59577 Eigenvalues --- 0.63080 0.68300 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.16437100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74991455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.823152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976559 6.695310 2 9 0 -1.994933 10.815065 2.800227 3 9 0 2.386821 9.360396 -0.036208 4 8 0 1.081050 8.426435 4.479430 5 7 0 1.111862 11.203960 5.090583 6 7 0 2.122269 10.931496 5.941112 7 7 0 2.691571 12.622687 4.552990 8 7 0 -0.489684 7.380883 6.490443 9 7 0 3.765478 4.212455 11.970503 10 6 0 3.042665 11.807037 5.579355 11 6 0 1.468308 12.209224 4.271945 12 6 0 -0.110364 10.433917 5.116124 13 6 0 -0.055273 9.193684 4.184160 14 6 0 -1.352874 8.342784 4.378981 15 6 0 -1.366035 7.118863 3.456116 16 6 0 -1.475979 7.894160 5.808426 17 6 0 -2.183959 7.277351 8.050472 18 6 0 -0.864673 7.031827 7.769175 19 6 0 2.980413 4.692534 11.260192 20 6 0 0.122898 6.437262 8.679399 21 6 0 -0.115382 6.360367 10.059263 22 6 0 0.815459 5.786736 10.908716 23 6 0 2.015186 5.282239 10.387340 24 6 0 2.268722 5.360291 9.011660 25 6 0 1.328100 5.933283 8.170921 26 6 0 0.068880 9.646684 2.734784 27 6 0 1.185279 9.289556 1.978182 28 6 0 1.299768 9.720084 0.665686 29 6 0 0.335901 10.505868 0.054366 30 6 0 -0.782586 10.869132 0.796868 31 6 0 -0.895173 10.438611 2.108431 32 1 0 3.999943 11.861962 6.080460 33 1 0 0.813905 12.605647 3.508061 34 1 0 0.898239 7.980070 5.329394 35 1 0 -2.211523 8.977200 4.142405 36 1 0 -2.733957 7.069983 8.957259 37 1 0 -1.029282 6.767044 10.479599 38 1 0 0.623734 5.734213 11.974962 39 1 0 3.197133 4.969688 8.608947 40 1 0 1.518978 5.987423 7.104996 41 1 0 1.958259 8.675599 2.423279 42 1 0 0.459441 10.823621 -0.974782 43 1 0 -1.569422 11.481988 0.371142 44 1 0 -0.941491 11.084455 4.839069 45 1 0 -0.251445 10.109607 6.148625 46 1 0 -0.485084 6.498892 3.638108 47 1 0 -2.260441 6.516996 3.635719 48 1 0 -1.365584 7.427193 2.407772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241102 4.792526 0.000000 5 N 5.441307 3.879323 5.595377 2.844135 0.000000 6 N 5.930892 5.179775 6.186008 3.081555 1.348539 7 N 7.626726 5.320057 5.638808 4.495300 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374983 9 N 9.342829 12.683483 13.136327 9.004440 10.161501 10 C 7.211359 5.838233 6.160417 4.060326 2.081009 11 C 6.590733 4.012938 5.245920 3.808217 1.344537 12 C 4.083921 3.010025 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874925 2.437432 3.842867 15 C 3.712552 3.806259 5.595063 2.957218 5.049700 16 C 1.734644 4.224957 7.157570 2.930520 4.262276 17 C 1.713058 6.333737 9.519742 4.973230 5.919598 18 C 2.540648 6.346718 8.770317 4.068562 5.337438 19 C 8.183197 11.567647 12.237236 7.970466 9.162654 20 C 3.979691 7.629877 9.467411 4.744956 6.048062 21 C 4.695275 8.721849 10.824959 6.069154 7.046581 22 C 6.069271 9.946356 11.620310 6.955162 7.955177 23 C 6.759254 10.210657 11.199100 6.757365 7.996150 24 C 6.292593 9.301355 9.893367 5.599367 7.131734 25 C 4.977815 7.982399 8.956727 4.461384 6.108623 26 C 5.260832 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588152 4.075574 1.343024 4.033114 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922374 2.342254 3.607692 4.795954 4.705002 31 C 5.602070 1.352690 4.066142 3.684555 3.675212 32 H 7.998598 6.913354 6.802471 4.783940 3.123112 33 H 6.772238 3.405405 5.056437 4.298923 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239773 35 H 2.843510 2.286067 6.225144 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036986 6.843338 37 H 4.419136 8.734513 11.356824 6.573364 7.301521 38 H 6.765953 10.809636 12.669881 7.977481 8.806308 39 H 7.118199 9.739980 9.730038 5.786175 7.456097 40 H 4.921981 7.361028 7.945244 3.610285 5.606769 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112198 43 H 7.364056 2.554662 4.507654 5.765366 5.435045 44 H 4.146943 2.310668 6.149664 3.359328 2.072149 45 H 3.494183 3.840467 6.765643 2.719343 2.043445 46 H 4.204448 4.648767 5.471439 2.622216 5.176638 47 H 3.462238 4.386563 6.570009 3.939971 5.954552 48 H 4.608824 3.468108 4.877587 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441950 6.430445 0.000000 9 N 9.176012 11.265202 7.627345 0.000000 10 C 1.320821 1.357194 5.735714 9.952231 0.000000 11 C 2.201448 1.321481 5.662892 11.335480 2.085588 12 C 2.431634 3.599816 3.369519 10.035500 3.470106 13 C 3.293715 4.408997 2.965451 10.001895 4.286421 14 C 4.606333 5.891128 2.475606 10.044319 5.723872 15 C 5.734077 6.925271 3.169193 10.357336 6.776707 16 C 4.710669 6.426785 1.304369 8.888138 5.981741 17 C 6.028746 8.035906 2.305422 7.756031 7.344527 18 C 5.241284 7.365354 1.377538 6.858448 6.547155 19 C 8.243402 10.390251 6.482229 1.162473 9.104501 20 C 5.629729 7.866691 2.461138 5.389761 6.853452 21 C 6.546868 8.798562 3.730687 4.829848 7.727164 22 C 7.270035 9.520782 4.875022 3.508327 8.343055 23 C 7.189890 9.401028 5.085714 2.591209 8.169788 24 C 6.363021 8.532346 4.248309 3.508925 7.344402 25 C 5.530360 7.726358 2.867732 4.831033 6.645069 26 C 4.018418 4.363596 4.421632 11.335527 4.647807 27 C 4.390755 4.473066 5.177744 11.501341 4.770330 28 C 5.474865 5.047113 6.527005 12.814545 5.615800 29 C 6.166527 5.501611 7.202098 13.905515 6.288491 30 C 5.908073 5.408621 6.683598 13.778474 6.195515 31 C 4.902788 4.859093 5.358746 12.559743 5.424617 32 H 2.100201 2.150279 6.356486 9.657253 1.081898 33 H 3.230222 2.148906 6.155657 12.278859 3.145697 34 H 3.253208 5.037136 1.906146 8.155998 4.393942 35 H 5.082950 6.123601 3.320579 10.941044 6.138347 36 H 6.898649 8.925607 3.349417 7.712831 8.198737 37 H 6.919018 9.124582 4.072018 5.633687 8.123711 38 H 8.103376 10.335023 5.833624 3.490891 9.145174 39 H 6.619353 8.676104 4.888205 3.492345 7.480083 40 H 5.114924 7.205167 2.520740 5.645390 6.206216 41 H 4.182239 4.544549 4.920421 10.692763 4.576315 42 H 7.113805 6.226982 8.275438 14.906971 7.113148 43 H 6.704938 6.078249 7.445183 14.691917 6.964373 44 H 3.259528 3.955647 4.080149 10.965277 4.116266 45 H 2.520533 4.186045 2.760350 9.209036 3.749200 46 H 5.634722 6.959096 2.985589 9.629323 6.662572 47 H 6.634063 7.914750 3.468621 10.539982 7.738552 48 H 6.076985 6.932217 4.175830 11.318488 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503240 2.479220 17 C 7.206920 4.782688 4.811653 3.912250 4.669285 18 C 6.669248 4.379713 4.263928 3.667474 4.342973 19 C 10.374136 8.959127 8.918854 8.913628 9.256472 20 C 7.385887 5.359533 5.276057 4.929758 5.473954 21 C 8.379156 6.405346 6.522893 6.142229 6.763209 22 C 9.258580 7.483821 7.588486 7.339789 7.878751 23 C 9.256364 7.670950 7.620081 7.537317 7.927654 24 C 8.367404 6.824730 6.587914 6.593401 6.867903 25 C 7.389798 5.626426 5.332747 5.231838 5.558178 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661338 28 C 4.385126 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121834 5.093161 30 C 4.351843 4.392865 3.848358 4.420316 4.634278 31 C 3.660861 3.108402 2.562016 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628144 7.627442 33 H 1.081163 2.855968 3.585258 4.860600 5.904205 34 H 4.396467 2.661603 1.921875 2.470295 3.062316 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125454 5.740524 5.870939 4.948540 5.668877 37 H 8.624979 6.561802 6.816878 6.309138 7.040348 38 H 10.098294 8.346843 8.551350 8.271067 8.857040 39 H 8.614483 7.279915 6.928133 7.069156 7.210625 40 H 6.836633 5.136310 4.614071 4.607214 4.787251 41 H 4.017976 3.823911 2.724596 3.859939 3.813280 42 H 5.519588 6.129900 5.434732 6.172666 6.057264 43 H 4.997293 5.073673 4.697669 5.095514 5.347457 44 H 2.719166 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068392 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975357 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749269 10.281206 6.755868 27 C 4.868284 7.230037 6.544864 10.512413 7.360064 28 C 6.122625 8.522814 7.897537 11.846703 8.739653 29 C 6.573670 8.983915 8.545678 12.898016 9.538874 30 C 5.869154 8.214591 7.958939 12.719736 9.088216 31 C 4.527861 6.852911 6.606900 11.480082 7.760469 32 H 6.767804 7.946084 7.060202 8.903357 7.156350 33 H 5.721307 7.616523 7.214027 11.287456 8.078936 34 H 2.423584 4.171093 3.155876 7.093497 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825950 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183319 5.881612 4.632052 2.674487 3.407296 40 H 3.779749 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622253 13.915463 10.609270 43 H 6.515005 8.776601 8.662072 13.615032 9.866121 44 H 3.376879 5.133311 5.001522 9.872629 6.121884 45 H 2.554099 3.920881 3.531991 8.118972 4.475608 46 H 2.763860 4.791776 4.182561 8.565556 5.078193 47 H 2.689352 4.480405 4.393026 9.430154 5.579011 48 H 3.434340 5.703705 5.399247 10.233836 6.521414 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030058 9.070267 9.022090 7.912752 6.702728 27 C 8.693431 9.600050 9.352073 8.129132 7.045210 28 C 10.076191 10.982962 10.710595 9.465830 8.406498 29 C 10.839133 11.845552 11.699430 10.509323 9.368642 30 C 10.323085 11.429522 11.446312 10.350875 9.121089 31 C 8.969720 10.100061 10.178345 9.135324 7.873672 32 H 7.939416 8.388169 8.110564 7.338991 6.830667 33 H 9.098646 10.063163 10.119282 9.214189 8.156415 34 H 5.101228 5.995532 5.840264 4.722346 3.528228 35 H 6.800796 8.069985 8.397441 7.540840 6.166304 36 H 2.928294 4.248914 5.272146 5.287042 4.290772 37 H 1.085026 2.132654 3.388501 3.874355 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244303 9.036270 8.657044 7.382033 6.399436 42 H 11.916426 12.911796 12.736761 11.526079 10.407394 43 H 11.054634 12.213273 12.313023 11.263440 10.001016 44 H 7.088716 8.245807 8.555172 7.777020 6.541166 45 H 5.419263 6.517973 6.812328 6.091323 4.901666 46 H 6.433280 7.420264 7.299570 6.144503 4.914666 47 H 6.774048 7.930381 8.086409 7.124046 5.812608 48 H 7.826011 8.928276 8.927707 7.816112 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617317 5.600740 6.418595 7.181782 7.195460 33 H 3.147773 3.670819 4.079416 4.070082 3.593722 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335493 9.140101 10.509891 11.159213 10.518711 38 H 10.049686 10.625037 12.010158 12.843370 12.381232 39 H 8.134252 8.165529 9.447838 10.583799 10.567412 40 H 5.881473 6.107344 7.446175 8.457387 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438114 5.221125 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923813 4.232234 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094504 4.161867 0.000000 34 H 4.431180 5.025311 4.971954 0.000000 35 H 2.829408 7.117599 4.766680 3.474742 0.000000 36 H 7.850810 8.751254 8.539594 5.213685 5.205115 37 H 9.141928 8.402602 9.278414 5.631286 6.814875 38 H 11.035709 9.148402 10.906016 7.020171 8.938937 39 H 9.429358 7.385201 9.487186 5.010268 8.078596 40 H 7.113850 6.458720 7.565445 2.740204 5.624264 41 H 3.368889 5.262733 4.234569 3.170632 4.520336 42 H 3.389604 7.961767 4.837059 6.929716 6.060439 43 H 2.135748 7.984893 4.096721 6.552636 4.572601 44 H 2.806357 5.153963 2.677129 3.641735 2.557117 45 H 4.104363 4.598880 3.786524 2.554964 3.024759 46 H 4.246113 7.405610 6.244737 2.639682 3.062175 47 H 4.424435 8.587073 6.821991 3.871225 2.512315 48 H 3.062602 7.870495 5.725137 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763431 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801834 10.083023 7.316493 5.416431 42 H 11.087516 12.242343 13.914917 11.559037 9.475982 43 H 9.723339 11.167066 13.133754 11.532196 9.223516 44 H 6.023986 7.103755 9.055164 8.290391 6.096562 45 H 4.826034 5.525857 7.338680 6.660680 4.587095 46 H 5.803183 6.868337 8.444959 6.372317 4.036976 47 H 5.371108 6.958231 8.858566 7.544023 5.157552 48 H 6.700434 8.105757 9.917394 8.081602 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490528 6.393290 6.056410 4.762142 4.403923 47 H 4.891523 6.870334 5.982149 4.904015 4.822615 48 H 3.550590 5.129143 4.542111 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612772634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000069 -0.000003 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1395 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3152 1478. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000000621 0.000000175 2 9 0.000000315 0.000001063 0.000000605 3 9 -0.000000312 0.000000512 -0.000000037 4 8 -0.000000062 0.000000047 -0.000000252 5 7 0.000000597 -0.000000252 0.000000454 6 7 0.000000575 -0.000000421 0.000000274 7 7 0.000001060 -0.000000374 0.000000508 8 7 -0.000000182 0.000000081 0.000000114 9 7 -0.000000399 -0.000002048 -0.000001069 10 6 0.000000750 -0.000000738 0.000000260 11 6 0.000000779 -0.000000071 0.000000742 12 6 0.000000567 0.000000095 0.000000353 13 6 0.000000054 0.000000467 0.000000176 14 6 -0.000000116 0.000000677 0.000000150 15 6 -0.000000566 0.000000721 -0.000000076 16 6 -0.000000258 0.000000187 -0.000000040 17 6 0.000000116 0.000000175 -0.000000138 18 6 -0.000000135 -0.000000309 -0.000000075 19 6 -0.000000401 -0.000001715 -0.000000944 20 6 -0.000000251 -0.000000455 -0.000000378 21 6 -0.000000112 -0.000000747 -0.000000481 22 6 -0.000000076 -0.000001092 -0.000000541 23 6 -0.000000423 -0.000001258 -0.000000782 24 6 -0.000000509 -0.000001147 -0.000000822 25 6 -0.000000349 -0.000000746 -0.000000476 26 6 0.000000032 0.000000533 0.000000258 27 6 -0.000000074 0.000000405 0.000000004 28 6 -0.000000180 0.000000633 0.000000137 29 6 -0.000000022 0.000000996 0.000000371 30 6 0.000000159 0.000001114 0.000000516 31 6 0.000000068 0.000000983 0.000000423 32 1 0.000000882 -0.000001000 0.000000260 33 1 0.000000765 0.000000283 0.000000660 34 1 -0.000000213 -0.000000157 -0.000000011 35 1 0.000000010 0.000000891 0.000000324 36 1 0.000000016 0.000000144 0.000000037 37 1 0.000000052 -0.000000552 -0.000000193 38 1 -0.000000057 -0.000001250 -0.000000529 39 1 -0.000000591 -0.000001280 -0.000000888 40 1 -0.000000487 -0.000000617 -0.000000559 41 1 -0.000000240 0.000000150 -0.000000114 42 1 -0.000000036 0.000001137 0.000000419 43 1 0.000000255 0.000001388 0.000000727 44 1 0.000000569 0.000000418 0.000000564 45 1 0.000000443 0.000000039 0.000000353 46 1 -0.000000658 0.000000531 -0.000000293 47 1 -0.000000683 0.000000945 -0.000000133 48 1 -0.000000560 0.000000990 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000595 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 0.000000047 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= -4.87D-11 DEPred=-2.82D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00293 0.00324 0.00416 0.00690 Eigenvalues --- 0.00810 0.00957 0.01165 0.01345 0.01631 Eigenvalues --- 0.01804 0.01906 0.02052 0.02072 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02192 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02302 0.02426 Eigenvalues --- 0.02494 0.02511 0.03249 0.04607 0.04686 Eigenvalues --- 0.04950 0.05129 0.05433 0.05551 0.05604 Eigenvalues --- 0.05806 0.05930 0.06653 0.06871 0.07223 Eigenvalues --- 0.07406 0.08563 0.08583 0.09753 0.12693 Eigenvalues --- 0.14941 0.15545 0.15744 0.15906 0.15958 Eigenvalues --- 0.15992 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16051 0.16140 0.16787 0.18364 Eigenvalues --- 0.18939 0.19638 0.20750 0.22017 0.22197 Eigenvalues --- 0.22534 0.22904 0.23271 0.23380 0.23963 Eigenvalues --- 0.24458 0.24649 0.24869 0.24968 0.25020 Eigenvalues --- 0.25173 0.25284 0.25772 0.25966 0.27368 Eigenvalues --- 0.27785 0.29421 0.29783 0.30604 0.31580 Eigenvalues --- 0.32801 0.33657 0.34453 0.34517 0.34557 Eigenvalues --- 0.34670 0.34766 0.34820 0.35294 0.35360 Eigenvalues --- 0.35419 0.35474 0.35478 0.35497 0.35516 Eigenvalues --- 0.35767 0.35858 0.35971 0.36502 0.36856 Eigenvalues --- 0.40292 0.40350 0.40968 0.41844 0.42433 Eigenvalues --- 0.42998 0.44433 0.45509 0.45980 0.46695 Eigenvalues --- 0.46862 0.46969 0.47522 0.47701 0.48047 Eigenvalues --- 0.48094 0.48735 0.49416 0.51836 0.52411 Eigenvalues --- 0.53019 0.54149 0.54867 0.56897 0.59555 Eigenvalues --- 0.62995 0.68340 1.26402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.95462532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79627122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 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0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.337514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976543 6.695301 2 9 0 -1.994933 10.815063 2.800229 3 9 0 2.386829 9.360415 -0.036204 4 8 0 1.081050 8.426426 4.479425 5 7 0 1.111857 11.203952 5.090591 6 7 0 2.122270 10.931481 5.941111 7 7 0 2.691558 12.622693 4.553008 8 7 0 -0.489685 7.380872 6.490436 9 7 0 3.765480 4.212474 11.970510 10 6 0 3.042660 11.807031 5.579360 11 6 0 1.468294 12.209229 4.271965 12 6 0 -0.110367 10.433905 5.116128 13 6 0 -0.055273 9.193676 4.184158 14 6 0 -1.352874 8.342775 4.378973 15 6 0 -1.366034 7.118858 3.456104 16 6 0 -1.475980 7.894145 5.808416 17 6 0 -2.183959 7.277341 8.050464 18 6 0 -0.864673 7.031819 7.769168 19 6 0 2.980416 4.692548 11.260196 20 6 0 0.122899 6.437261 8.679395 21 6 0 -0.115361 6.360415 10.059265 22 6 0 0.815481 5.786790 10.908722 23 6 0 2.015187 5.282248 10.387342 24 6 0 2.268704 5.360252 9.011655 25 6 0 1.328082 5.933240 8.170914 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289562 1.978183 28 6 0 1.299774 9.720097 0.665689 29 6 0 0.335907 10.505883 0.054371 30 6 0 -0.782582 10.869142 0.796873 31 6 0 -0.895171 10.438614 2.108434 32 1 0 3.999940 11.861952 6.080460 33 1 0 0.813885 12.605660 3.508090 34 1 0 0.898239 7.980060 5.329389 35 1 0 -2.211524 8.977192 4.142400 36 1 0 -2.733956 7.069973 8.957252 37 1 0 -1.029244 6.767129 10.479602 38 1 0 0.623773 5.734306 11.974972 39 1 0 3.197100 4.969614 8.608940 40 1 0 1.518944 5.987343 7.104983 41 1 0 1.958262 8.675603 2.423278 42 1 0 0.459449 10.823642 -0.974774 43 1 0 -1.569418 11.481999 0.371149 44 1 0 -0.941495 11.084442 4.839076 45 1 0 -0.251448 10.109590 6.148627 46 1 0 -0.485084 6.498886 3.638094 47 1 0 -2.260441 6.516990 3.635702 48 1 0 -1.365582 7.427193 2.407760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441305 3.879322 5.595374 2.844138 0.000000 6 N 5.930894 5.179773 6.185995 3.081552 1.348539 7 N 7.626723 5.320052 5.638811 4.495309 2.190268 8 N 2.553706 5.260900 7.402024 2.757636 4.374979 9 N 9.342828 12.683477 13.136330 9.004438 10.161484 10 C 7.211360 5.838229 6.160407 4.060327 2.081009 11 C 6.590727 4.012935 5.245929 3.808227 1.344537 12 C 4.083918 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712554 3.806261 5.595067 2.957219 5.049702 16 C 1.734644 4.224958 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973228 5.919588 18 C 2.540648 6.346714 8.770317 4.068560 5.337428 19 C 8.183196 11.567641 12.237238 7.970464 9.162637 20 C 3.979691 7.629873 9.467411 4.744953 6.048049 21 C 4.695276 8.721828 10.824946 6.069136 7.046533 22 C 6.069271 9.946337 11.620298 6.955146 7.955132 23 C 6.759253 10.210651 11.199102 6.757363 7.996133 24 C 6.292592 9.301365 9.893383 5.599380 7.131751 25 C 4.977813 7.982411 8.956744 4.461400 6.108645 26 C 5.260832 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922374 2.342254 3.607692 4.795954 4.704999 31 C 5.602070 1.352690 4.066142 3.684555 3.675210 32 H 7.998600 6.913349 6.802456 4.783939 3.123112 33 H 6.772229 3.405402 5.056460 4.298937 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239774 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843327 37 H 4.419136 8.734478 11.356798 6.573335 7.301448 38 H 6.765954 10.809608 12.669862 7.977458 8.806245 39 H 7.118197 9.740000 9.730066 5.786200 7.456137 40 H 4.921978 7.361055 7.945276 3.610324 5.606827 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112195 43 H 7.364056 2.554662 4.507654 5.765366 5.435042 44 H 4.146936 2.310669 6.149664 3.359328 2.072148 45 H 3.494180 3.840469 6.765642 2.719343 2.043445 46 H 4.204450 4.648768 5.471444 2.622218 5.176641 47 H 3.462241 4.386564 6.570013 3.939971 5.954553 48 H 4.608825 3.468109 4.877592 3.358016 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441946 6.430444 0.000000 9 N 9.175993 11.265186 7.627345 0.000000 10 C 1.320821 1.357194 5.735712 9.952213 0.000000 11 C 2.201448 1.321481 5.662890 11.335464 2.085588 12 C 2.431634 3.599816 3.369512 10.035484 3.470106 13 C 3.293712 4.409000 2.965449 10.001890 4.286421 14 C 4.606332 5.891130 2.475606 10.044320 5.723872 15 C 5.734075 6.925276 3.169197 10.357346 6.776708 16 C 4.710671 6.426787 1.304369 8.888138 5.981743 17 C 6.028741 8.035897 2.305422 7.756029 7.344521 18 C 5.241277 7.365347 1.377538 6.858447 6.547149 19 C 8.243383 10.390236 6.482229 1.162473 9.104484 20 C 5.629716 7.866679 2.461138 5.389760 6.853440 21 C 6.546818 8.798510 3.730682 4.829848 7.727112 22 C 7.269986 9.520731 4.875018 3.508327 8.343004 23 C 7.189873 9.401013 5.085714 2.591209 8.169772 24 C 6.363040 8.532373 4.248313 3.508925 7.344427 25 C 5.530386 7.726389 2.867738 4.831033 6.645099 26 C 4.018411 4.363598 4.421631 11.335524 4.647802 27 C 4.390745 4.473070 5.177744 11.501341 4.770323 28 C 5.474853 5.047115 6.527006 12.814546 5.615791 29 C 6.166516 5.501610 7.202098 13.905514 6.288482 30 C 5.908065 5.408618 6.683597 13.778471 6.195507 31 C 4.902783 4.859091 5.358745 12.559739 5.424611 32 H 2.100201 2.150279 6.356484 9.657234 1.081898 33 H 3.230222 2.148906 6.155655 12.278845 3.145697 34 H 3.253204 5.037142 1.906145 8.155996 4.393943 35 H 5.082949 6.123600 3.320578 10.941043 6.138346 36 H 6.898643 8.925595 3.349417 7.712827 8.198729 37 H 6.918943 9.124500 4.072008 5.633689 8.123631 38 H 8.103308 10.334948 5.833619 3.490891 9.145100 39 H 6.619398 8.676161 4.888211 3.492344 7.480138 40 H 5.114988 7.205239 2.520751 5.645390 6.206287 41 H 4.182228 4.544556 4.920421 10.692764 4.576310 42 H 7.113794 6.226980 8.275438 14.906970 7.113137 43 H 6.704931 6.078244 7.445182 14.691913 6.964365 44 H 3.259530 3.955644 4.080141 10.965259 4.116266 45 H 2.520536 4.186044 2.760342 9.209017 3.749202 46 H 5.634720 6.959104 2.985595 9.629337 6.662574 47 H 6.634063 7.914755 3.468627 10.539997 7.738554 48 H 6.076982 6.932221 4.175833 11.318498 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206908 4.782678 4.811649 3.912250 4.669290 18 C 6.669239 4.379702 4.263925 3.667474 4.342978 19 C 10.374121 8.959112 8.918849 8.913629 9.256482 20 C 7.385875 5.359519 5.276052 4.929758 5.473962 21 C 8.379107 6.405306 6.522872 6.142223 6.763221 22 C 9.258533 7.483783 7.588468 7.339785 7.878764 23 C 9.256349 7.670935 7.620076 7.537318 7.927664 24 C 8.367426 6.824739 6.587924 6.593407 6.867908 25 C 7.389824 5.626441 5.332761 5.231844 5.558181 26 C 3.299684 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619729 3.661341 28 C 4.385134 4.722756 3.806953 4.766763 4.653965 29 C 4.687407 5.081901 4.350867 5.121836 5.093165 30 C 4.351844 4.392866 3.848359 4.420317 4.634280 31 C 3.660862 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456891 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860604 5.904215 34 H 4.396474 2.661601 1.921874 2.470296 3.062319 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624900 6.561740 6.816844 6.309126 7.040360 38 H 10.098226 8.346792 8.551323 8.271061 8.857055 39 H 8.614531 7.279941 6.928155 7.069165 7.210628 40 H 6.836697 5.136352 4.614104 4.607226 4.787248 41 H 4.017988 3.823910 2.724596 3.859941 3.813283 42 H 5.519592 6.129900 5.434732 6.172668 6.057268 43 H 4.997292 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749266 10.281203 6.755865 27 C 4.868285 7.230036 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573671 8.983914 8.545678 12.898015 9.538872 30 C 5.869155 8.214589 7.958937 12.719732 9.088213 31 C 4.527862 6.852908 6.606898 11.480078 7.760465 32 H 6.767807 7.946080 7.060198 8.903339 7.156339 33 H 5.721308 7.616509 7.214018 11.287442 8.078923 34 H 2.423585 4.171092 3.155874 7.093495 3.768809 35 H 2.118874 4.261833 4.330350 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825942 2.737589 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183324 5.881606 4.632052 2.674487 3.407296 40 H 3.779756 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746828 6.893311 42 H 7.638031 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776599 8.662070 13.615028 9.866117 44 H 3.376876 5.133299 5.001510 9.872613 6.121869 45 H 2.554099 3.920869 3.531978 8.118954 4.475591 46 H 2.763860 4.791782 4.182568 8.565570 5.078204 47 H 2.689353 4.480413 4.393035 9.430168 5.579023 48 H 3.434340 5.703709 5.399252 10.233846 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030039 9.070251 9.022086 7.912764 6.702742 27 C 8.693415 9.600036 9.352072 8.129146 7.045225 28 C 10.076176 10.982948 10.710595 9.465845 8.406514 29 C 10.839116 11.845537 11.699428 10.509337 9.368657 30 C 10.323067 11.429505 11.446309 10.350887 9.121102 31 C 8.969700 10.100043 10.178340 9.135334 7.873685 32 H 7.939364 8.388116 8.110548 7.339019 6.830699 33 H 9.098597 10.063118 10.119268 9.214210 8.156440 34 H 5.101212 5.995518 5.840262 4.722357 3.528243 35 H 6.800788 8.069977 8.397440 7.540845 6.166310 36 H 2.928300 4.248917 5.272141 5.287032 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244289 9.036257 8.657044 7.382049 6.399453 42 H 11.916410 12.911782 12.736760 11.526092 10.407409 43 H 11.054614 12.213255 12.313019 11.263451 10.001028 44 H 7.088675 8.245768 8.555155 7.777027 6.541178 45 H 5.419217 6.517932 6.812309 6.091330 4.901678 46 H 6.433296 7.420281 7.299583 6.144509 4.914670 47 H 6.774071 7.930403 8.086422 7.124048 5.812607 48 H 7.826020 8.928286 8.927716 7.816118 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600730 6.418581 7.181769 7.195449 33 H 3.147787 3.670839 4.079437 4.070098 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335462 9.140072 10.509863 11.159183 10.518678 38 H 10.049661 10.625014 12.010137 12.843346 12.381207 39 H 8.134276 8.165555 9.447865 10.583824 10.567435 40 H 5.881505 6.107378 7.446207 8.457418 8.301882 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438117 5.221128 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187454 3.923818 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025311 4.971963 0.000000 35 H 2.829409 7.117598 4.766679 3.474743 0.000000 36 H 7.850808 8.751249 8.539577 5.213683 5.205115 37 H 9.141895 8.402521 9.278337 5.631260 6.814859 38 H 11.035682 9.148324 10.905950 7.020151 8.938926 39 H 9.429381 7.385262 9.487232 5.010290 8.078606 40 H 7.113879 6.458795 7.565505 2.740243 5.624277 41 H 3.368889 5.262723 4.234591 3.170632 4.520337 42 H 3.389604 7.961752 4.837074 6.929716 6.060441 43 H 2.135748 7.984883 4.096724 6.552637 4.572602 44 H 2.806358 5.153964 2.677122 3.641732 2.557114 45 H 4.104364 4.598883 3.786521 2.554961 3.024760 46 H 4.246115 7.405611 6.244751 2.639685 3.062176 47 H 4.424437 8.587074 6.821998 3.871228 2.512315 48 H 3.062604 7.870492 5.725149 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305495 0.000000 38 H 4.707970 2.456689 0.000000 39 H 6.301607 4.959075 4.305455 0.000000 40 H 4.763417 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801808 10.083003 7.316522 5.416467 42 H 11.087516 12.242314 13.914894 11.559063 9.476012 43 H 9.723337 11.167033 13.133727 11.532218 9.223544 44 H 6.023973 7.103691 9.055111 8.290414 6.096599 45 H 4.826022 5.525790 7.338625 6.660703 4.587137 46 H 5.803189 6.868355 8.444980 6.372320 4.036970 47 H 5.371117 6.958260 8.858595 7.544018 5.157537 48 H 6.700440 8.105766 9.917406 8.081608 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056412 4.762142 4.403924 47 H 4.891527 6.870338 5.982151 4.904013 4.822615 48 H 3.550593 5.129147 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614807883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000045 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2215 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000066 0.000000510 0.000000298 2 9 0.000000334 0.000001038 0.000000640 3 9 -0.000000285 0.000000488 -0.000000065 4 8 -0.000000101 -0.000000048 -0.000000104 5 7 0.000000579 -0.000000000 0.000000340 6 7 0.000000720 -0.000000551 0.000000382 7 7 0.000000826 -0.000000454 0.000000509 8 7 -0.000000193 -0.000000057 -0.000000420 9 7 -0.000000533 -0.000001980 -0.000001185 10 6 0.000000841 -0.000000710 0.000000375 11 6 0.000000778 -0.000000060 0.000000483 12 6 0.000000399 0.000000157 0.000000361 13 6 0.000000081 0.000000370 0.000000126 14 6 -0.000000205 0.000000429 0.000000094 15 6 -0.000000494 0.000000858 -0.000000089 16 6 -0.000000004 0.000000584 0.000000181 17 6 -0.000000270 0.000000174 0.000000062 18 6 -0.000000152 0.000000023 -0.000000149 19 6 -0.000000297 -0.000001755 -0.000000862 20 6 -0.000000160 -0.000000606 -0.000000342 21 6 -0.000000119 -0.000000698 -0.000000299 22 6 -0.000000197 -0.000001140 -0.000000556 23 6 -0.000000319 -0.000001328 -0.000000691 24 6 -0.000000408 -0.000001081 -0.000000749 25 6 -0.000000420 -0.000000720 -0.000000651 26 6 0.000000019 0.000000565 0.000000202 27 6 -0.000000173 0.000000431 0.000000101 28 6 -0.000000198 0.000000651 0.000000162 29 6 0.000000013 0.000000977 0.000000338 30 6 0.000000132 0.000001121 0.000000555 31 6 0.000000168 0.000000881 0.000000499 32 1 0.000000876 -0.000001016 0.000000269 33 1 0.000000851 0.000000223 0.000000727 34 1 -0.000000116 -0.000000151 -0.000000102 35 1 -0.000000029 0.000000860 0.000000318 36 1 -0.000000050 0.000000073 0.000000015 37 1 0.000000033 -0.000000606 -0.000000192 38 1 -0.000000087 -0.000001271 -0.000000533 39 1 -0.000000550 -0.000001274 -0.000000931 40 1 -0.000000454 -0.000000567 -0.000000583 41 1 -0.000000263 0.000000164 -0.000000127 42 1 -0.000000042 0.000001142 0.000000403 43 1 0.000000237 0.000001401 0.000000706 44 1 0.000000573 0.000000443 0.000000603 45 1 0.000000465 0.000000023 0.000000351 46 1 -0.000000673 0.000000546 -0.000000295 47 1 -0.000000648 0.000000979 -0.000000123 48 1 -0.000000549 0.000000962 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000043 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= 2.68D-11 DEPred=-1.34D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00298 0.00323 0.00418 0.00695 Eigenvalues --- 0.00810 0.00954 0.01144 0.01362 0.01631 Eigenvalues --- 0.01805 0.01904 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02183 0.02192 Eigenvalues --- 0.02196 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02301 0.02423 Eigenvalues --- 0.02494 0.02509 0.03247 0.04605 0.04686 Eigenvalues --- 0.04927 0.05125 0.05436 0.05552 0.05603 Eigenvalues --- 0.05766 0.05926 0.06658 0.06879 0.07221 Eigenvalues --- 0.07414 0.08554 0.08581 0.09755 0.12702 Eigenvalues --- 0.14991 0.15545 0.15746 0.15888 0.15957 Eigenvalues --- 0.15992 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16014 0.16052 0.16145 0.16809 0.18315 Eigenvalues --- 0.18915 0.19592 0.20759 0.22013 0.22158 Eigenvalues --- 0.22483 0.22904 0.23281 0.23381 0.23968 Eigenvalues --- 0.24437 0.24650 0.24872 0.24966 0.25023 Eigenvalues --- 0.25182 0.25288 0.25777 0.25932 0.27423 Eigenvalues --- 0.27794 0.29436 0.29795 0.30630 0.31579 Eigenvalues --- 0.32822 0.33676 0.34451 0.34516 0.34558 Eigenvalues --- 0.34669 0.34769 0.34822 0.35299 0.35363 Eigenvalues --- 0.35419 0.35477 0.35480 0.35497 0.35519 Eigenvalues --- 0.35767 0.35856 0.35970 0.36507 0.36867 Eigenvalues --- 0.40292 0.40342 0.40970 0.41848 0.42437 Eigenvalues --- 0.43015 0.44421 0.45513 0.45974 0.46700 Eigenvalues --- 0.46887 0.46969 0.47534 0.47705 0.48067 Eigenvalues --- 0.48095 0.48781 0.49359 0.51772 0.52428 Eigenvalues --- 0.53031 0.54131 0.54891 0.56886 0.59585 Eigenvalues --- 0.63041 0.68327 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.24703243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76726653D-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 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53645 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54052 -0.00000 0.00000 -0.00001 -0.00001 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00001 -0.00001 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00001 -0.00001 -2.64521 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.151032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976555 6.695309 2 9 0 -1.994933 10.815065 2.800227 3 9 0 2.386821 9.360398 -0.036208 4 8 0 1.081050 8.426433 4.479429 5 7 0 1.111862 11.203958 5.090585 6 7 0 2.122269 10.931493 5.941114 7 7 0 2.691573 12.622684 4.552993 8 7 0 -0.489685 7.380882 6.490442 9 7 0 3.765480 4.212461 11.970503 10 6 0 3.042666 11.807033 5.579358 11 6 0 1.468309 12.209223 4.271948 12 6 0 -0.110365 10.433916 5.116124 13 6 0 -0.055273 9.193683 4.184160 14 6 0 -1.352875 8.342784 4.378980 15 6 0 -1.366036 7.118863 3.456114 16 6 0 -1.475980 7.894158 5.808425 17 6 0 -2.183959 7.277348 8.050470 18 6 0 -0.864674 7.031826 7.769174 19 6 0 2.980415 4.692538 11.260192 20 6 0 0.122898 6.437262 8.679398 21 6 0 -0.115380 6.360371 10.059263 22 6 0 0.815461 5.786742 10.908716 23 6 0 2.015187 5.282242 10.387340 24 6 0 2.268722 5.360290 9.011659 25 6 0 1.328099 5.933281 8.170920 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185279 9.289556 1.978182 28 6 0 1.299769 9.720085 0.665687 29 6 0 0.335902 10.505869 0.054366 30 6 0 -0.782586 10.869133 0.796868 31 6 0 -0.895173 10.438612 2.108432 32 1 0 3.999943 11.861957 6.080462 33 1 0 0.813907 12.605646 3.508064 34 1 0 0.898239 7.980069 5.329393 35 1 0 -2.211524 8.977200 4.142405 36 1 0 -2.733958 7.069979 8.957257 37 1 0 -1.029279 6.767051 10.479599 38 1 0 0.623738 5.734222 11.974962 39 1 0 3.197132 4.969685 8.608946 40 1 0 1.518975 5.987418 7.104994 41 1 0 1.958258 8.675599 2.423279 42 1 0 0.459442 10.823623 -0.974781 43 1 0 -1.569422 11.481990 0.371143 44 1 0 -0.941491 11.084454 4.839069 45 1 0 -0.251447 10.109605 6.148625 46 1 0 -0.485085 6.498892 3.638106 47 1 0 -2.260442 6.516996 3.635716 48 1 0 -1.365585 7.427194 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916180 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441308 3.879324 5.595377 2.844135 0.000000 6 N 5.930893 5.179776 6.186008 3.081555 1.348539 7 N 7.626727 5.320058 5.638807 4.495299 2.190268 8 N 2.553705 5.260901 7.402022 2.757637 4.374981 9 N 9.342829 12.683482 13.136326 9.004439 10.161495 10 C 7.211360 5.838234 6.160417 4.060325 2.081009 11 C 6.590734 4.012939 5.245919 3.808217 1.344537 12 C 4.083922 3.010026 5.825367 2.419677 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874925 2.437432 3.842867 15 C 3.712552 3.806259 5.595063 2.957218 5.049700 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519742 4.973230 5.919597 18 C 2.540648 6.346717 8.770316 4.068561 5.337436 19 C 8.183197 11.567646 12.237235 7.970465 9.162648 20 C 3.979691 7.629877 9.467410 4.744955 6.048059 21 C 4.695275 8.721847 10.824957 6.069152 7.046575 22 C 6.069271 9.946354 11.620308 6.955160 7.955170 23 C 6.759254 10.210655 11.199099 6.757364 7.996145 24 C 6.292593 9.301355 9.893367 5.599367 7.131732 25 C 4.977815 7.982400 8.956728 4.461384 6.108621 26 C 5.260833 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922375 2.342254 3.607692 4.795954 4.705002 31 C 5.602071 1.352690 4.066142 3.684555 3.675212 32 H 7.998599 6.913354 6.802471 4.783939 3.123112 33 H 6.772239 3.405407 5.056437 4.298923 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239772 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036986 6.843337 37 H 4.419136 8.734510 11.356821 6.573361 7.301514 38 H 6.765953 10.809633 12.669879 7.977478 8.806300 39 H 7.118199 9.739981 9.730038 5.786175 7.456097 40 H 4.921980 7.361029 7.945245 3.610287 5.606770 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112199 43 H 7.364057 2.554662 4.507654 5.765366 5.435046 44 H 4.146945 2.310669 6.149663 3.359328 2.072149 45 H 3.494184 3.840467 6.765643 2.719343 2.043445 46 H 4.204448 4.648767 5.471439 2.622216 5.176638 47 H 3.462237 4.386563 6.570009 3.939971 5.954552 48 H 4.608823 3.468107 4.877587 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430443 0.000000 9 N 9.176005 11.265194 7.627345 0.000000 10 C 1.320821 1.357194 5.735712 9.952222 0.000000 11 C 2.201448 1.321481 5.662891 11.335473 2.085588 12 C 2.431634 3.599816 3.369518 10.035496 3.470106 13 C 3.293715 4.408997 2.965451 10.001893 4.286421 14 C 4.606333 5.891127 2.475606 10.044319 5.723872 15 C 5.734077 6.925271 3.169194 10.357338 6.776706 16 C 4.710669 6.426784 1.304369 8.888138 5.981740 17 C 6.028745 8.035906 2.305422 7.756031 7.344526 18 C 5.241282 7.365352 1.377538 6.858448 6.547152 19 C 8.243395 10.390243 6.482229 1.162473 9.104493 20 C 5.629724 7.866686 2.461138 5.389761 6.853447 21 C 6.546860 8.798554 3.730687 4.829848 7.727155 22 C 7.270026 9.520773 4.875022 3.508327 8.343046 23 C 7.189884 9.401021 5.085714 2.591209 8.169780 24 C 6.363018 8.532343 4.248309 3.508925 7.344398 25 C 5.530358 7.726355 2.867733 4.831033 6.645066 26 C 4.018418 4.363596 4.421631 11.335526 4.647807 27 C 4.390756 4.473066 5.177744 11.501340 4.770330 28 C 5.474865 5.047113 6.527005 12.814544 5.615800 29 C 6.166527 5.501612 7.202098 13.905514 6.288492 30 C 5.908074 5.408622 6.683597 13.778473 6.195516 31 C 4.902789 4.859094 5.358745 12.559741 5.424618 32 H 2.100201 2.150279 6.356483 9.657243 1.081898 33 H 3.230222 2.148906 6.155656 12.278853 3.145697 34 H 3.253207 5.037134 1.906146 8.155997 4.393940 35 H 5.082950 6.123602 3.320578 10.941044 6.138347 36 H 6.898648 8.925607 3.349417 7.712831 8.198736 37 H 6.919008 9.124573 4.072017 5.633688 8.123701 38 H 8.103366 10.335012 5.833623 3.490891 9.145163 39 H 6.619351 8.676102 4.888205 3.492345 7.480080 40 H 5.114925 7.205168 2.520741 5.645390 6.206216 41 H 4.182238 4.544548 4.920420 10.692761 4.576315 42 H 7.113806 6.226983 8.275438 14.906969 7.113148 43 H 6.704939 6.078251 7.445183 14.691916 6.964374 44 H 3.259528 3.955647 4.080148 10.965273 4.116266 45 H 2.520533 4.186045 2.760349 9.209032 3.749200 46 H 5.634722 6.959095 2.985591 9.629326 6.662571 47 H 6.634063 7.914750 3.468622 10.539985 7.738552 48 H 6.076985 6.932217 4.175830 11.318490 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669246 4.379711 4.263928 3.667474 4.342974 19 C 10.374130 8.959124 8.918853 8.913628 9.256474 20 C 7.385884 5.359531 5.276056 4.929758 5.473956 21 C 8.379150 6.405342 6.522890 6.142228 6.763210 22 C 9.258573 7.483816 7.588484 7.339788 7.878753 23 C 9.256358 7.670947 7.620080 7.537317 7.927656 24 C 8.367401 6.824728 6.587913 6.593402 6.867905 25 C 7.389796 5.626426 5.332747 5.231838 5.558179 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661338 28 C 4.385126 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121834 5.093161 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562016 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585258 4.860600 5.904205 34 H 4.396466 2.661603 1.921875 2.470295 3.062317 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125453 5.740524 5.870939 4.948540 5.668877 37 H 8.624970 6.561796 6.816875 6.309137 7.040349 38 H 10.098286 8.346837 8.551347 8.271067 8.857042 39 H 8.614482 7.279915 6.928133 7.069156 7.210627 40 H 6.836635 5.136311 4.614073 4.607215 4.787252 41 H 4.017975 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172666 6.057264 43 H 4.997295 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068392 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862927 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281205 6.755867 27 C 4.868284 7.230036 6.544863 10.512411 7.360063 28 C 6.122625 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983915 8.545678 12.898015 9.538873 30 C 5.869154 8.214591 7.958939 12.719734 9.088215 31 C 4.527862 6.852911 6.606900 11.480081 7.760468 32 H 6.767803 7.946082 7.060199 8.903348 7.156344 33 H 5.721308 7.616523 7.214026 11.287450 8.078933 34 H 2.423585 4.171093 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183319 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033555 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776602 8.662072 13.615031 9.866120 44 H 3.376880 5.133311 5.001521 9.872626 6.121882 45 H 2.554099 3.920880 3.531990 8.118969 4.475606 46 H 2.763860 4.791777 4.182562 8.565559 5.078195 47 H 2.689352 4.480406 4.393027 9.430157 5.579013 48 H 3.434340 5.703705 5.399248 10.233838 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070265 9.022089 7.912752 6.702729 27 C 8.693428 9.600048 9.352072 8.129132 7.045210 28 C 10.076189 10.982960 10.710594 9.465830 8.406499 29 C 10.839131 11.845550 11.699429 10.509323 9.368643 30 C 10.323083 11.429520 11.446311 10.350875 9.121089 31 C 8.969718 10.100058 10.178343 9.135323 7.873672 32 H 7.939407 8.388158 8.110555 7.338986 6.830663 33 H 9.098640 10.063157 10.119277 9.214187 8.156414 34 H 5.101226 5.995530 5.840263 4.722345 3.528228 35 H 6.800795 8.069984 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657043 7.382033 6.399437 42 H 11.916424 12.911794 12.736760 11.526079 10.407394 43 H 11.054632 12.213270 12.313022 11.263440 10.001016 44 H 7.088712 8.245802 8.555169 7.777019 6.541166 45 H 5.419258 6.517968 6.812325 6.091322 4.901665 46 H 6.433282 7.420267 7.299573 6.144505 4.914668 47 H 6.774051 7.930384 8.086411 7.124048 5.812609 48 H 7.826012 8.928277 8.927708 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617317 5.600740 6.418595 7.181783 7.195460 33 H 3.147774 3.670819 4.079416 4.070083 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335490 9.140098 10.509888 11.159210 10.518708 38 H 10.049683 10.625034 12.010156 12.843367 12.381230 39 H 8.134252 8.165529 9.447839 10.583799 10.567412 40 H 5.881475 6.107346 7.446176 8.457389 8.301854 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991175 4.929693 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221125 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923814 4.232234 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025309 4.971954 0.000000 35 H 2.829409 7.117599 4.766681 3.474743 0.000000 36 H 7.850811 8.751253 8.539594 5.213685 5.205116 37 H 9.141925 8.402592 9.278407 5.631283 6.814873 38 H 11.035706 9.148389 10.906008 7.020168 8.938936 39 H 9.429359 7.385198 9.487185 5.010268 8.078597 40 H 7.113851 6.458721 7.565447 2.740206 5.624265 41 H 3.368889 5.262732 4.234569 3.170632 4.520337 42 H 3.389604 7.961768 4.837060 6.929716 6.060440 43 H 2.135748 7.984894 4.096722 6.552637 4.572601 44 H 2.806357 5.153963 2.677129 3.641735 2.557117 45 H 4.104363 4.598880 3.786524 2.554964 3.024759 46 H 4.246112 7.405609 6.244737 2.639682 3.062175 47 H 4.424435 8.587072 6.821992 3.871226 2.512315 48 H 3.062601 7.870494 5.725137 3.737172 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305477 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801831 10.083020 7.316494 5.416433 42 H 11.087517 12.242340 13.914915 11.559038 9.475983 43 H 9.723340 11.167063 13.133751 11.532196 9.223517 44 H 6.023987 7.103750 9.055159 8.290391 6.096564 45 H 4.826034 5.525851 7.338674 6.660680 4.587097 46 H 5.803183 6.868339 8.444962 6.372319 4.036977 47 H 5.371108 6.958234 8.858570 7.544024 5.157552 48 H 6.700435 8.105758 9.917395 8.081604 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490528 6.393290 6.056409 4.762142 4.403923 47 H 4.891524 6.870334 5.982149 4.904015 4.822615 48 H 3.550590 5.129143 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613751687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3222 430. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000627 0.000000174 2 9 0.000000303 0.000001062 0.000000625 3 9 -0.000000322 0.000000511 -0.000000027 4 8 -0.000000090 0.000000030 -0.000000179 5 7 0.000000614 -0.000000192 0.000000420 6 7 0.000000629 -0.000000497 0.000000306 7 7 0.000000958 -0.000000387 0.000000503 8 7 -0.000000176 0.000000094 0.000000121 9 7 -0.000000449 -0.000002023 -0.000001112 10 6 0.000000761 -0.000000718 0.000000273 11 6 0.000000833 -0.000000014 0.000000672 12 6 0.000000497 0.000000105 0.000000367 13 6 0.000000055 0.000000385 0.000000194 14 6 -0.000000106 0.000000661 0.000000137 15 6 -0.000000555 0.000000728 -0.000000079 16 6 -0.000000238 0.000000228 -0.000000086 17 6 0.000000121 0.000000169 -0.000000078 18 6 -0.000000143 -0.000000334 -0.000000065 19 6 -0.000000161 -0.000001856 -0.000000727 20 6 -0.000000242 -0.000000475 -0.000000364 21 6 -0.000000121 -0.000000712 -0.000000551 22 6 -0.000000274 -0.000001015 -0.000000476 23 6 -0.000000460 -0.000001231 -0.000000852 24 6 -0.000000468 -0.000001129 -0.000000996 25 6 -0.000000443 -0.000000707 -0.000000486 26 6 0.000000021 0.000000545 0.000000267 27 6 -0.000000062 0.000000408 -0.000000008 28 6 -0.000000174 0.000000644 0.000000113 29 6 -0.000000026 0.000000986 0.000000384 30 6 0.000000171 0.000001115 0.000000500 31 6 0.000000084 0.000000977 0.000000418 32 1 0.000000875 -0.000001006 0.000000259 33 1 0.000000790 0.000000259 0.000000694 34 1 -0.000000213 -0.000000112 -0.000000089 35 1 0.000000002 0.000000892 0.000000323 36 1 0.000000009 0.000000146 0.000000022 37 1 0.000000074 -0.000000556 -0.000000182 38 1 -0.000000034 -0.000001248 -0.000000493 39 1 -0.000000564 -0.000001316 -0.000000883 40 1 -0.000000477 -0.000000638 -0.000000546 41 1 -0.000000241 0.000000151 -0.000000114 42 1 -0.000000037 0.000001140 0.000000422 43 1 0.000000255 0.000001389 0.000000729 44 1 0.000000571 0.000000415 0.000000564 45 1 0.000000441 0.000000026 0.000000365 46 1 -0.000000663 0.000000533 -0.000000293 47 1 -0.000000677 0.000000954 -0.000000129 48 1 -0.000000559 0.000000988 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000058 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= 1.09D-11 DEPred=-1.15D-11 R=-9.48D-01 Trust test=-9.48D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00289 0.00323 0.00415 0.00675 Eigenvalues --- 0.00810 0.00959 0.01164 0.01351 0.01631 Eigenvalues --- 0.01805 0.01909 0.02052 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02194 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02301 0.02425 Eigenvalues --- 0.02494 0.02510 0.03249 0.04614 0.04683 Eigenvalues --- 0.04967 0.05132 0.05435 0.05551 0.05601 Eigenvalues --- 0.05815 0.05944 0.06662 0.06874 0.07230 Eigenvalues --- 0.07411 0.08571 0.08581 0.09765 0.12692 Eigenvalues --- 0.14929 0.15546 0.15749 0.15917 0.15958 Eigenvalues --- 0.15993 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16014 0.16053 0.16145 0.16797 0.18395 Eigenvalues --- 0.18940 0.19610 0.20726 0.22020 0.22212 Eigenvalues --- 0.22560 0.22901 0.23273 0.23381 0.23963 Eigenvalues --- 0.24465 0.24656 0.24873 0.24965 0.25024 Eigenvalues --- 0.25185 0.25273 0.25778 0.25984 0.27399 Eigenvalues --- 0.27782 0.29426 0.29782 0.30609 0.31567 Eigenvalues --- 0.32802 0.33674 0.34454 0.34515 0.34556 Eigenvalues --- 0.34676 0.34777 0.34825 0.35300 0.35365 Eigenvalues --- 0.35419 0.35477 0.35480 0.35499 0.35521 Eigenvalues --- 0.35764 0.35858 0.35972 0.36511 0.36892 Eigenvalues --- 0.40282 0.40355 0.41046 0.41859 0.42433 Eigenvalues --- 0.42994 0.44473 0.45513 0.45919 0.46690 Eigenvalues --- 0.46872 0.46970 0.47538 0.47713 0.48078 Eigenvalues --- 0.48096 0.48765 0.49396 0.51818 0.52430 Eigenvalues --- 0.53014 0.54116 0.54886 0.56857 0.59561 Eigenvalues --- 0.62943 0.68356 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.79007168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79776722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.655367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976546 6.695300 2 9 0 -1.994933 10.815060 2.800228 3 9 0 2.386835 9.360423 -0.036201 4 8 0 1.081052 8.426427 4.479425 5 7 0 1.111852 11.203954 5.090591 6 7 0 2.122269 10.931483 5.941105 7 7 0 2.691543 12.622708 4.553012 8 7 0 -0.489684 7.380868 6.490434 9 7 0 3.765476 4.212465 11.970510 10 6 0 3.042653 11.807041 5.579357 11 6 0 1.468280 12.209239 4.271970 12 6 0 -0.110369 10.433902 5.116129 13 6 0 -0.055272 9.193674 4.184158 14 6 0 -1.352871 8.342771 4.378971 15 6 0 -1.366028 7.118853 3.456102 16 6 0 -1.475978 7.894142 5.808414 17 6 0 -2.183956 7.277344 8.050464 18 6 0 -0.864671 7.031818 7.769167 19 6 0 2.980412 4.692541 11.260197 20 6 0 0.122900 6.437259 8.679394 21 6 0 -0.115349 6.360438 10.059267 22 6 0 0.815491 5.786811 10.908725 23 6 0 2.015185 5.282243 10.387342 24 6 0 2.268691 5.360223 9.011651 25 6 0 1.328071 5.933213 8.170910 26 6 0 0.068884 9.646685 2.734785 27 6 0 1.185286 9.289565 1.978184 28 6 0 1.299779 9.720102 0.665691 29 6 0 0.335911 10.505887 0.054373 30 6 0 -0.782580 10.869142 0.796873 31 6 0 -0.895170 10.438613 2.108434 32 1 0 3.999935 11.861964 6.080454 33 1 0 0.813866 12.605671 3.508100 34 1 0 0.898241 7.980059 5.329388 35 1 0 -2.211522 8.977186 4.142396 36 1 0 -2.733952 7.069979 8.957253 37 1 0 -1.029222 6.767174 10.479607 38 1 0 0.623792 5.734347 11.974978 39 1 0 3.197078 4.969564 8.608934 40 1 0 1.518924 5.987298 7.104977 41 1 0 1.958266 8.675608 2.423279 42 1 0 0.459454 10.823647 -0.974772 43 1 0 -1.569417 11.481999 0.371149 44 1 0 -0.941500 11.084437 4.839078 45 1 0 -0.251448 10.109586 6.148628 46 1 0 -0.485078 6.498883 3.638094 47 1 0 -2.260434 6.516985 3.635699 48 1 0 -1.365575 7.427188 2.407759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916174 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441298 3.879319 5.595372 2.844140 0.000000 6 N 5.930891 5.179770 6.185986 3.081550 1.348539 7 N 7.626716 5.320047 5.638814 4.495316 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374982 9 N 9.342828 12.683479 13.136333 9.004441 10.161493 10 C 7.211356 5.838224 6.160401 4.060330 2.081009 11 C 6.590718 4.012930 5.245935 3.808235 1.344537 12 C 4.083910 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712558 3.806262 5.595069 2.957218 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333730 9.519743 4.973227 5.919583 18 C 2.540648 6.346713 8.770318 4.068559 5.337428 19 C 8.183196 11.567643 12.237241 7.970466 9.162644 20 C 3.979691 7.629872 9.467412 4.744953 6.048050 21 C 4.695276 8.721820 10.824940 6.069129 7.046518 22 C 6.069271 9.946330 11.620294 6.955141 7.955121 23 C 6.759252 10.210651 11.199104 6.757364 7.996139 24 C 6.292591 9.301372 9.893392 5.599390 7.131773 25 C 4.977812 7.982418 8.956753 4.461411 6.108668 26 C 5.260830 2.372493 3.623977 2.357390 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670853 29 C 7.835308 3.614989 2.350868 4.945754 5.143236 30 C 6.922372 2.342254 3.607692 4.795954 4.704996 31 C 5.602067 1.352690 4.066142 3.684555 3.675207 32 H 7.998598 6.913345 6.802446 4.783941 3.123112 33 H 6.772218 3.405396 5.056475 4.298947 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239777 35 H 2.843509 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244359 10.599567 6.036982 6.843321 37 H 4.419137 8.734462 11.356786 6.573321 7.301418 38 H 6.765955 10.809597 12.669853 7.977449 8.806225 39 H 7.118196 9.740013 9.730082 5.786216 7.456173 40 H 4.921975 7.361069 7.945292 3.610347 5.606867 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112192 43 H 7.364053 2.554662 4.507654 5.765365 5.435038 44 H 4.146926 2.310669 6.149665 3.359328 2.072148 45 H 3.494173 3.840471 6.765641 2.719341 2.043446 46 H 4.204453 4.648770 5.471448 2.622218 5.176643 47 H 3.462247 4.386564 6.570016 3.939971 5.954553 48 H 4.608828 3.468112 4.877593 3.358015 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430450 0.000000 9 N 9.176005 11.265203 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952230 0.000000 11 C 2.201448 1.321481 5.662894 11.335476 2.085588 12 C 2.431634 3.599816 3.369512 10.035487 3.470106 13 C 3.293710 4.409003 2.965450 10.001892 4.286421 14 C 4.606332 5.891131 2.475606 10.044321 5.723873 15 C 5.734074 6.925280 3.169196 10.357344 6.776709 16 C 4.710673 6.426788 1.304369 8.888139 5.981746 17 C 6.028740 8.035893 2.305422 7.756029 7.344519 18 C 5.241280 7.365348 1.377538 6.858447 6.547152 19 C 8.243394 10.390251 6.482230 1.162473 9.104500 20 C 5.629721 7.866685 2.461138 5.389760 6.853447 21 C 6.546805 8.798495 3.730680 4.829849 7.727099 22 C 7.269977 9.520721 4.875017 3.508328 8.342995 23 C 7.189882 9.401026 5.085714 2.591209 8.169785 24 C 6.363068 8.532406 4.248315 3.508925 7.344462 25 C 5.530414 7.726421 2.867740 4.831033 6.645132 26 C 4.018406 4.363599 4.421631 11.335526 4.647799 27 C 4.390738 4.473074 5.177745 11.501344 4.770320 28 C 5.474845 5.047117 6.527007 12.814548 5.615785 29 C 6.166508 5.501607 7.202099 13.905517 6.288474 30 C 5.908059 5.408613 6.683598 13.778473 6.195500 31 C 4.902777 4.859088 5.358745 12.559741 5.424606 32 H 2.100200 2.150279 6.356492 9.657255 1.081898 33 H 3.230222 2.148906 6.155658 12.278855 3.145697 34 H 3.253206 5.037150 1.906146 8.155998 4.393948 35 H 5.082949 6.123599 3.320578 10.941044 6.138346 36 H 6.898641 8.925589 3.349417 7.712825 8.198726 37 H 6.918913 9.124466 4.072004 5.633690 8.123599 38 H 8.103288 10.334926 5.833617 3.490891 9.145079 39 H 6.619441 8.676213 4.888214 3.492345 7.480191 40 H 5.115036 7.205291 2.520755 5.645391 6.206341 41 H 4.182221 4.544563 4.920422 10.692767 4.576308 42 H 7.113785 6.226977 8.275439 14.906973 7.113129 43 H 6.704925 6.078237 7.445183 14.691915 6.964357 44 H 3.259531 3.955642 4.080139 10.965261 4.116266 45 H 2.520538 4.186044 2.760342 9.209018 3.749203 46 H 5.634720 6.959111 2.985592 9.629334 6.662577 47 H 6.634062 7.914758 3.468625 10.539994 7.738555 48 H 6.076979 6.932224 4.175831 11.318495 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379726 1.552344 0.000000 14 C 4.787475 2.541661 1.563891 0.000000 15 C 5.883109 3.914322 2.559889 1.532917 0.000000 16 C 5.445125 2.965558 2.519008 1.503241 2.479221 17 C 7.206902 4.782672 4.811647 3.912250 4.669292 18 C 6.669238 4.379699 4.263923 3.667474 4.342979 19 C 10.374131 8.959114 8.918851 8.913630 9.256480 20 C 7.385877 5.359518 5.276051 4.929758 5.473962 21 C 8.379091 6.405291 6.522864 6.142220 6.763223 22 C 9.258522 7.483772 7.588461 7.339783 7.878766 23 C 9.256357 7.670936 7.620077 7.537317 7.927662 24 C 8.367453 6.824753 6.587932 6.593409 6.867903 25 C 7.389850 5.626455 5.332770 5.231847 5.558176 26 C 3.299687 2.514486 1.523586 2.534744 2.994863 27 C 3.723713 3.582587 2.532686 3.619729 3.661343 28 C 4.385139 4.722755 3.806953 4.766764 4.653967 29 C 4.687408 5.081901 4.350867 5.121836 5.093167 30 C 4.351842 4.392866 3.848359 4.420317 4.634282 31 C 3.660861 3.108402 2.562017 3.123681 3.613685 32 H 3.130573 4.456892 5.211565 6.628145 7.627443 33 H 1.081163 2.855967 3.585272 4.860605 5.904220 34 H 4.396481 2.661601 1.921874 2.470295 3.062317 35 H 4.899377 2.735876 2.167493 1.093495 2.153895 36 H 8.125431 5.740506 5.870933 4.948540 5.668886 37 H 8.624867 6.561713 6.816829 6.309121 7.040364 38 H 10.098204 8.346773 8.551313 8.271058 8.857059 39 H 8.614574 7.279964 6.928169 7.069169 7.210621 40 H 6.836742 5.136380 4.614123 4.607230 4.787239 41 H 4.017996 3.823910 2.724596 3.859941 3.813285 42 H 5.519593 6.129900 5.434732 6.172668 6.057270 43 H 4.997287 5.073673 4.697669 5.095515 5.347461 44 H 2.719160 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068408 4.220115 2.782952 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862937 4.236879 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719461 3.025746 2.501358 3.715892 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203288 4.267250 1.428736 2.798552 24 C 5.541121 4.942196 3.762441 2.451183 2.423804 25 C 4.158042 3.762383 2.485246 3.716610 1.401804 26 C 3.860726 6.240634 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544863 10.512415 7.360063 28 C 6.122627 8.522813 7.897536 11.846706 8.739653 29 C 6.573671 8.983913 8.545677 12.898018 9.538873 30 C 5.869154 8.214588 7.958937 12.719734 9.088213 31 C 4.527862 6.852906 6.606897 11.480080 7.760465 32 H 6.767810 7.946080 7.060203 8.903358 7.156348 33 H 5.721306 7.616500 7.214015 11.287451 8.078924 34 H 2.423585 4.171091 3.155874 7.093497 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699570 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825938 2.737593 2.728295 4.581549 2.162636 38 H 6.862963 5.066172 4.646267 2.673935 3.406736 39 H 6.183326 5.881603 4.632052 2.674487 3.407296 40 H 3.779758 4.033545 2.685833 4.591099 2.151775 41 H 4.885066 7.125893 6.264945 9.746831 6.893312 42 H 7.638031 10.050810 9.622253 13.915464 10.609269 43 H 6.515006 8.776597 8.662069 13.615030 9.866117 44 H 3.376872 5.133289 5.001504 9.872613 6.121865 45 H 2.554097 3.920862 3.531974 8.118955 4.475589 46 H 2.763860 4.791785 4.182568 8.565567 5.078202 47 H 2.689354 4.480418 4.393036 9.430166 5.579023 48 H 3.434341 5.703712 5.399252 10.233844 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030031 9.070245 9.022088 7.912772 6.702751 27 C 8.693408 9.600030 9.352074 8.129155 7.045235 28 C 10.076170 10.982943 10.710597 9.465854 8.406523 29 C 10.839110 11.845532 11.699430 10.509345 9.368666 30 C 10.323059 11.429499 11.446310 10.350895 9.121110 31 C 8.969693 10.100037 10.178341 9.135342 7.873693 32 H 7.939352 8.388109 8.110564 7.339058 6.830736 33 H 9.098581 10.063106 10.119275 9.214234 8.156463 34 H 5.101205 5.995513 5.840263 4.722366 3.528254 35 H 6.800785 8.069975 8.397440 7.540848 6.166312 36 H 2.928304 4.248919 5.272140 5.287028 4.290758 37 H 1.085026 2.132656 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244283 9.036253 8.657046 7.382058 6.399463 42 H 11.916403 12.911777 12.736761 11.526101 10.407417 43 H 11.054607 12.213249 12.313020 11.263458 10.001036 44 H 7.088658 8.245755 8.555155 7.777038 6.541189 45 H 5.419200 6.517918 6.812309 6.091342 4.901692 46 H 6.433299 7.420283 7.299580 6.144502 4.914662 47 H 6.774078 7.930408 8.086420 7.124040 5.812598 48 H 7.826021 8.928287 8.927714 7.816114 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617306 5.600724 6.418573 7.181760 7.195441 33 H 3.147795 3.670852 4.079449 4.070106 3.593734 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294821 8.306287 9.593963 10.024510 9.210499 37 H 8.335447 9.140059 10.509850 11.159169 10.518664 38 H 10.049651 10.625005 12.010127 12.843336 12.381196 39 H 8.134290 8.165571 9.447881 10.583839 10.567449 40 H 5.881523 6.107396 7.446224 8.457434 8.301897 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321370 3.651482 4.732562 5.438121 5.221131 47 H 4.004047 4.723086 5.635248 5.956362 5.402246 48 H 2.662852 3.187455 3.923819 4.232241 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462579 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025316 4.971971 0.000000 35 H 2.829409 7.117599 4.766676 3.474743 0.000000 36 H 7.850805 8.751248 8.539565 5.213682 5.205115 37 H 9.141880 8.402491 9.278304 5.631248 6.814853 38 H 11.035672 9.148303 10.905927 7.020143 8.938923 39 H 9.429395 7.385321 9.487272 5.010304 8.078610 40 H 7.113895 6.458852 7.565546 2.740266 5.624282 41 H 3.368889 5.262719 4.234605 3.170632 4.520337 42 H 3.389604 7.961742 4.837082 6.929716 6.060441 43 H 2.135748 7.984874 4.096723 6.552637 4.572602 44 H 2.806359 5.153964 2.677119 3.641732 2.557113 45 H 4.104364 4.598884 3.786519 2.554960 3.024762 46 H 4.246117 7.405613 6.244759 2.639683 3.062176 47 H 4.424438 8.587075 6.822001 3.871226 2.512315 48 H 3.062606 7.870491 5.725155 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305506 0.000000 38 H 4.707974 2.456689 0.000000 39 H 6.301602 4.959075 4.305455 0.000000 40 H 4.763411 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801796 10.082995 7.316538 5.416486 42 H 11.087515 12.242300 13.914884 11.559078 9.476027 43 H 9.723335 11.167018 13.133716 11.532232 9.223558 44 H 6.023963 7.103662 9.055091 8.290435 6.096623 45 H 4.826014 5.525760 7.338604 6.660725 4.587164 46 H 5.803192 6.868360 8.444983 6.372310 4.036957 47 H 5.371123 6.958272 8.858603 7.544005 5.157520 48 H 6.700443 8.105768 9.917408 8.081602 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529318 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490535 6.393298 6.056415 4.762141 4.403923 47 H 4.891528 6.870340 5.982153 4.904011 4.822615 48 H 3.550593 5.129149 4.542116 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613284475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000052 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000094 0.000000478 0.000000335 2 9 0.000000382 0.000001015 0.000000612 3 9 -0.000000253 0.000000478 -0.000000098 4 8 -0.000000048 -0.000000042 -0.000000223 5 7 0.000000540 -0.000000060 0.000000392 6 7 0.000000636 -0.000000447 0.000000354 7 7 0.000000984 -0.000000430 0.000000516 8 7 -0.000000192 -0.000000072 -0.000000482 9 7 -0.000000522 -0.000001982 -0.000001179 10 6 0.000000838 -0.000000736 0.000000342 11 6 0.000000686 -0.000000173 0.000000574 12 6 0.000000505 0.000000159 0.000000313 13 6 0.000000067 0.000000523 0.000000072 14 6 -0.000000232 0.000000321 0.000000085 15 6 -0.000000493 0.000000912 -0.000000061 16 6 -0.000000063 0.000000592 0.000000266 17 6 -0.000000301 0.000000218 0.000000007 18 6 -0.000000132 0.000000057 -0.000000155 19 6 -0.000000452 -0.000001655 -0.000001000 20 6 -0.000000152 -0.000000594 -0.000000398 21 6 -0.000000077 -0.000000721 -0.000000220 22 6 -0.000000037 -0.000001219 -0.000000625 23 6 -0.000000326 -0.000001329 -0.000000684 24 6 -0.000000440 -0.000001080 -0.000000572 25 6 -0.000000361 -0.000000757 -0.000000624 26 6 0.000000044 0.000000550 0.000000185 27 6 -0.000000191 0.000000424 0.000000133 28 6 -0.000000236 0.000000646 0.000000205 29 6 0.000000053 0.000000979 0.000000299 30 6 0.000000099 0.000001122 0.000000614 31 6 0.000000112 0.000000889 0.000000523 32 1 0.000000876 -0.000001007 0.000000263 33 1 0.000000834 0.000000263 0.000000689 34 1 -0.000000115 -0.000000241 0.000000048 35 1 -0.000000024 0.000000860 0.000000319 36 1 -0.000000077 0.000000056 0.000000033 37 1 -0.000000003 -0.000000614 -0.000000185 38 1 -0.000000104 -0.000001276 -0.000000571 39 1 -0.000000578 -0.000001243 -0.000000931 40 1 -0.000000443 -0.000000551 -0.000000610 41 1 -0.000000275 0.000000169 -0.000000129 42 1 -0.000000044 0.000001144 0.000000393 43 1 0.000000234 0.000001403 0.000000695 44 1 0.000000572 0.000000452 0.000000614 45 1 0.000000472 0.000000034 0.000000337 46 1 -0.000000663 0.000000547 -0.000000295 47 1 -0.000000650 0.000000972 -0.000000129 48 1 -0.000000546 0.000000966 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000596 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 0.000000068 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= -2.23D-11 DEPred=-2.66D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00300 0.00323 0.00418 0.00689 Eigenvalues --- 0.00806 0.00953 0.01137 0.01372 0.01630 Eigenvalues --- 0.01805 0.01906 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02192 Eigenvalues --- 0.02197 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02300 0.02422 Eigenvalues --- 0.02494 0.02509 0.03245 0.04607 0.04684 Eigenvalues --- 0.04927 0.05124 0.05440 0.05553 0.05602 Eigenvalues --- 0.05759 0.05930 0.06667 0.06878 0.07222 Eigenvalues --- 0.07421 0.08554 0.08580 0.09760 0.12708 Eigenvalues --- 0.15017 0.15542 0.15748 0.15888 0.15957 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16015 0.16053 0.16152 0.16823 0.18302 Eigenvalues --- 0.18903 0.19562 0.20730 0.22013 0.22141 Eigenvalues --- 0.22467 0.22900 0.23286 0.23384 0.23971 Eigenvalues --- 0.24439 0.24660 0.24877 0.24962 0.25028 Eigenvalues --- 0.25196 0.25276 0.25784 0.25936 0.27485 Eigenvalues --- 0.27797 0.29441 0.29801 0.30641 0.31562 Eigenvalues --- 0.32825 0.33692 0.34450 0.34514 0.34556 Eigenvalues --- 0.34665 0.34776 0.34826 0.35307 0.35366 Eigenvalues --- 0.35419 0.35478 0.35486 0.35500 0.35526 Eigenvalues --- 0.35763 0.35860 0.35971 0.36515 0.36891 Eigenvalues --- 0.40278 0.40348 0.41000 0.41864 0.42437 Eigenvalues --- 0.43021 0.44427 0.45514 0.45970 0.46708 Eigenvalues --- 0.46885 0.46967 0.47553 0.47719 0.48097 Eigenvalues --- 0.48107 0.48819 0.49337 0.51722 0.52393 Eigenvalues --- 0.53058 0.54104 0.54888 0.56853 0.59589 Eigenvalues --- 0.63028 0.68321 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.39015249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75021664D-03 Quartic linear search produced a step of -0.26375. Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 -0.00000 0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 -0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 -0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05040 0.00000 -0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 -0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 -0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 0.00000 2.15155 A12 1.92820 -0.00000 -0.00000 0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 -0.00000 -0.00000 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0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 -0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A62 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 -0.00000 0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 -0.00000 -0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 -0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 -0.00000 0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 -0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 -0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 -0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11757 -0.00000 -0.00000 -0.00000 -0.00001 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 -0.00000 0.00000 0.00000 -3.11302 D5 1.27931 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 -0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 -0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 -0.00000 0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 -0.00000 0.00000 -0.00000 -1.56101 D15 2.57660 -0.00000 -0.00000 0.00000 -0.00000 2.57660 D16 0.53646 -0.00000 -0.00000 0.00000 -0.00000 0.53646 D17 1.54053 -0.00000 -0.00000 0.00000 -0.00000 1.54053 D18 -0.60505 -0.00000 -0.00001 0.00000 -0.00000 -0.60505 D19 -2.64519 -0.00000 -0.00001 0.00000 -0.00000 -2.64519 D20 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 -0.00000 0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12470 0.00000 0.00000 0.00000 0.00001 -3.12469 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1.01244 D46 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D47 -1.07807 0.00000 -0.00000 -0.00000 -0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 D51 -1.05699 -0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11155 0.00000 0.00000 0.00000 0.00000 -2.11154 D53 1.04537 0.00000 0.00000 -0.00000 0.00000 1.04537 D54 1.00726 0.00000 -0.00000 -0.00000 -0.00000 1.00726 D55 3.10225 0.00000 -0.00000 -0.00000 -0.00000 3.10225 D56 -1.09027 0.00000 -0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13042 -0.00000 -0.00000 -0.00000 -0.00000 -1.13042 D58 0.96458 -0.00000 -0.00000 -0.00000 -0.00000 0.96457 D59 3.05524 -0.00000 -0.00000 -0.00000 -0.00000 3.05524 D60 3.08694 -0.00000 -0.00000 -0.00000 -0.00000 3.08694 D61 -1.10126 -0.00000 -0.00000 -0.00000 -0.00000 -1.10126 D62 0.98940 0.00000 -0.00000 -0.00000 -0.00000 0.98940 D63 2.36321 0.00000 0.00000 0.00001 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0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.065249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976527 6.695295 2 9 0 -1.994932 10.815065 2.800231 3 9 0 2.386828 9.360415 -0.036203 4 8 0 1.081050 8.426426 4.479426 5 7 0 1.111858 11.203952 5.090592 6 7 0 2.122273 10.931478 5.941108 7 7 0 2.691558 12.622693 4.553008 8 7 0 -0.489685 7.380876 6.490437 9 7 0 3.765483 4.212482 11.970511 10 6 0 3.042663 11.807028 5.579358 11 6 0 1.468293 12.209231 4.271967 12 6 0 -0.110366 10.433905 5.116130 13 6 0 -0.055273 9.193677 4.184160 14 6 0 -1.352875 8.342776 4.378974 15 6 0 -1.366034 7.118860 3.456103 16 6 0 -1.475982 7.894144 5.808416 17 6 0 -2.183964 7.277324 8.050459 18 6 0 -0.864675 7.031815 7.769166 19 6 0 2.980417 4.692554 11.260197 20 6 0 0.122898 6.437260 8.679393 21 6 0 -0.115357 6.360427 10.059265 22 6 0 0.815486 5.786803 10.908723 23 6 0 2.015188 5.282252 10.387342 24 6 0 2.268700 5.360245 9.011654 25 6 0 1.328077 5.933230 8.170911 26 6 0 0.068882 9.646686 2.734787 27 6 0 1.185282 9.289562 1.978184 28 6 0 1.299774 9.720098 0.665691 29 6 0 0.335908 10.505884 0.054373 30 6 0 -0.782581 10.869144 0.796875 31 6 0 -0.895170 10.438616 2.108436 32 1 0 3.999945 11.861948 6.080455 33 1 0 0.813883 12.605664 3.508095 34 1 0 0.898239 7.980061 5.329391 35 1 0 -2.211524 8.977194 4.142400 36 1 0 -2.733963 7.069946 8.957243 37 1 0 -1.029236 6.767150 10.479603 38 1 0 0.623782 5.734328 11.974974 39 1 0 3.197093 4.969600 8.608937 40 1 0 1.518935 5.987325 7.104980 41 1 0 1.958262 8.675603 2.423279 42 1 0 0.459450 10.823643 -0.974772 43 1 0 -1.569417 11.482002 0.371151 44 1 0 -0.941494 11.084443 4.839078 45 1 0 -0.251446 10.109590 6.148629 46 1 0 -0.485084 6.498888 3.638093 47 1 0 -2.260441 6.516992 3.635700 48 1 0 -1.365581 7.427196 2.407760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710040 5.418597 0.000000 4 O 4.634528 4.241103 4.792526 0.000000 5 N 5.441317 3.879321 5.595374 2.844139 0.000000 6 N 5.930907 5.179772 6.185991 3.081550 1.348539 7 N 7.626736 5.320050 5.638810 4.495310 2.190268 8 N 2.553706 5.260897 7.402022 2.757634 4.374976 9 N 9.342827 12.683474 13.136327 9.004435 10.161479 10 C 7.211373 5.838227 6.160402 4.060327 2.081009 11 C 6.590739 4.012933 5.245931 3.808230 1.344537 12 C 4.083929 3.010026 5.825367 2.419677 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712548 3.806260 5.595064 2.957217 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262278 17 C 1.713058 6.333737 9.519743 4.973230 5.919599 18 C 2.540647 6.346714 8.770316 4.068559 5.337431 19 C 8.183195 11.567638 12.237235 7.970461 9.162632 20 C 3.979690 7.629871 9.467409 4.744951 6.048049 21 C 4.695276 8.721822 10.824941 6.069131 7.046525 22 C 6.069271 9.946331 11.620293 6.955141 7.955123 23 C 6.759252 10.210648 11.199099 6.757360 7.996130 24 C 6.292590 9.301365 9.893383 5.599381 7.131754 25 C 4.977811 7.982412 8.956745 4.461402 6.108652 26 C 5.260835 2.372492 3.623977 2.357390 3.010431 27 C 6.418394 3.621696 2.346591 2.648033 3.654772 28 C 7.588154 4.075574 1.343024 4.033113 4.670855 29 C 7.835311 3.614989 2.350868 4.945753 5.143238 30 C 6.922377 2.342254 3.607692 4.795954 4.704998 31 C 5.602074 1.352690 4.066142 3.684555 3.675208 32 H 7.998614 6.913347 6.802449 4.783938 3.123112 33 H 6.772240 3.405401 5.056466 4.298941 2.134920 34 H 4.097116 4.775388 5.736800 0.977293 3.239774 35 H 2.843512 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244369 10.599567 6.036986 6.843342 37 H 4.419137 8.734468 11.356791 6.573327 7.301434 38 H 6.765954 10.809600 12.669855 7.977451 8.806232 39 H 7.118195 9.740003 9.730069 5.786203 7.456145 40 H 4.921975 7.361059 7.945280 3.610331 5.606841 41 H 6.555325 4.510779 2.588762 2.249295 3.771406 42 H 8.869011 4.502745 2.595523 5.990102 6.112194 43 H 7.364059 2.554662 4.507654 5.765365 5.435041 44 H 4.146949 2.310669 6.149664 3.359328 2.072148 45 H 3.494194 3.840469 6.765642 2.719343 2.043445 46 H 4.204443 4.648767 5.471441 2.622215 5.176640 47 H 3.462232 4.386563 6.570010 3.939970 5.954553 48 H 4.608820 3.468108 4.877588 3.358014 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430442 0.000000 9 N 9.175987 11.265181 7.627344 0.000000 10 C 1.320821 1.357194 5.735710 9.952208 0.000000 11 C 2.201448 1.321481 5.662888 11.335460 2.085588 12 C 2.431634 3.599816 3.369509 10.035479 3.470106 13 C 3.293710 4.409000 2.965447 10.001887 4.286419 14 C 4.606332 5.891130 2.475606 10.044319 5.723872 15 C 5.734073 6.925275 3.169199 10.357347 6.776706 16 C 4.710673 6.426789 1.304369 8.888138 5.981746 17 C 6.028754 8.035910 2.305422 7.756029 7.344535 18 C 5.241281 7.365350 1.377538 6.858447 6.547153 19 C 8.243378 10.390232 6.482229 1.162473 9.104480 20 C 5.629716 7.866680 2.461138 5.389760 6.853442 21 C 6.546810 8.798501 3.730680 4.829849 7.727104 22 C 7.269977 9.520722 4.875017 3.508328 8.342995 23 C 7.189869 9.401011 5.085713 2.591209 8.169769 24 C 6.363044 8.532379 4.248314 3.508925 7.344433 25 C 5.530394 7.726398 2.867740 4.831033 6.645108 26 C 4.018408 4.363597 4.421629 11.335521 4.647799 27 C 4.390741 4.473069 5.177743 11.501337 4.770319 28 C 5.474849 5.047114 6.527004 12.814542 5.615786 29 C 6.166513 5.501607 7.202097 13.905511 6.288478 30 C 5.908062 5.408615 6.683595 13.778467 6.195503 31 C 4.902780 4.859089 5.358743 12.559735 5.424609 32 H 2.100200 2.150279 6.356483 9.657229 1.081898 33 H 3.230222 2.148906 6.155653 12.278841 3.145697 34 H 3.253202 5.037142 1.906143 8.155992 4.393941 35 H 5.082950 6.123600 3.320578 10.941042 6.138346 36 H 6.898662 8.925613 3.349417 7.712825 8.198748 37 H 6.918929 9.124485 4.072005 5.633689 8.123616 38 H 8.103295 10.334934 5.833617 3.490891 9.145086 39 H 6.619407 8.676172 4.888213 3.492344 7.480149 40 H 5.115004 7.205256 2.520754 5.645391 6.206305 41 H 4.182223 4.544556 4.920420 10.692760 4.576306 42 H 7.113790 6.226977 8.275437 14.906967 7.113133 43 H 6.704929 6.078241 7.445180 14.691910 6.964362 44 H 3.259530 3.955644 4.080138 10.965255 4.116267 45 H 2.520537 4.186044 2.760339 9.209012 3.749203 46 H 5.634717 6.959103 2.985596 9.629338 6.662571 47 H 6.634062 7.914754 3.468630 10.540000 7.738552 48 H 6.076979 6.932219 4.175834 11.318498 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552344 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445127 2.965561 2.519009 1.503241 2.479220 17 C 7.206919 4.782687 4.811653 3.912250 4.669285 18 C 6.669241 4.379704 4.263924 3.667474 4.342978 19 C 10.374117 8.959108 8.918846 8.913628 9.256483 20 C 7.385875 5.359518 5.276050 4.929758 5.473962 21 C 8.379098 6.405298 6.522866 6.142221 6.763222 22 C 9.258524 7.483775 7.588462 7.339783 7.878766 23 C 9.256346 7.670931 7.620073 7.537317 7.927664 24 C 8.367431 6.824741 6.587924 6.593407 6.867908 25 C 7.389832 5.626445 5.332763 5.231845 5.558180 26 C 3.299684 2.514486 1.523586 2.534743 2.994860 27 C 3.723708 3.582587 2.532686 3.619728 3.661339 28 C 4.385135 4.722756 3.806953 4.766763 4.653962 29 C 4.687407 5.081901 4.350867 5.121835 5.093162 30 C 4.351843 4.392866 3.848358 4.420316 4.634278 31 C 3.660861 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211564 6.628143 7.627439 33 H 1.081163 2.855967 3.585269 4.860604 5.904215 34 H 4.396475 2.661600 1.921875 2.470297 3.062320 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125455 5.740526 5.870940 4.948540 5.668877 37 H 8.624885 6.561727 6.816835 6.309122 7.040361 38 H 10.098212 8.346781 8.551316 8.271058 8.857058 39 H 8.614541 7.279947 6.928158 7.069167 7.210627 40 H 6.836713 5.136363 4.614110 4.607228 4.787245 41 H 4.017990 3.823910 2.724595 3.859940 3.813281 42 H 5.519592 6.129900 5.434732 6.172667 6.057265 43 H 4.997290 5.073673 4.697669 5.095514 5.347457 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175700 46 H 6.068401 4.220114 2.782950 2.168384 1.092501 47 H 6.834462 4.707090 3.511155 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594640 2.534340 1.468779 4.227287 0.000000 21 C 4.719461 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403184 3.772242 2.451090 2.423361 23 C 6.322721 5.203288 4.267250 1.428736 2.798552 24 C 5.541121 4.942196 3.762441 2.451183 2.423804 25 C 4.158042 3.762383 2.485246 3.716610 1.401804 26 C 3.860726 6.240638 5.749266 10.281200 6.755863 27 C 4.868284 7.230037 6.544862 10.512409 7.360061 28 C 6.122626 8.522814 7.897535 11.846700 8.739650 29 C 6.573670 8.983915 8.545677 12.898012 9.538871 30 C 5.869154 8.214591 7.958937 12.719729 9.088211 31 C 4.527862 6.852911 6.606897 11.480075 7.760464 32 H 6.767809 7.946094 7.060203 8.903335 7.156341 33 H 5.721309 7.616519 7.214019 11.287438 8.078923 34 H 2.423586 4.171094 3.155874 7.093492 3.768807 35 H 2.118874 4.261835 4.330350 9.796806 5.699570 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825939 2.737593 2.728295 4.581548 2.162636 38 H 6.862962 5.066172 4.646267 2.673935 3.406736 39 H 6.183325 5.881604 4.632052 2.674487 3.407296 40 H 3.779757 4.033545 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264944 9.746825 6.893309 42 H 7.638030 10.050811 9.622252 13.915459 10.609267 43 H 6.515006 8.776602 8.662069 13.615025 9.866116 44 H 3.376877 5.133308 5.001511 9.872608 6.121868 45 H 2.554101 3.920881 3.531981 8.118950 4.475591 46 H 2.763860 4.791777 4.182567 8.565571 5.078203 47 H 2.689353 4.480407 4.393034 9.430171 5.579024 48 H 3.434340 5.703706 5.399251 10.233846 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030033 9.070245 9.022084 7.912764 6.702744 27 C 8.693409 9.600030 9.352070 8.129146 7.045227 28 C 10.076171 10.982943 10.710592 9.465845 8.406515 29 C 10.839111 11.845532 11.699425 10.509337 9.368658 30 C 10.323061 11.429500 11.446306 10.350887 9.121103 31 C 8.969695 10.100037 10.178337 9.135335 7.873686 32 H 7.939356 8.388107 8.110545 7.339025 6.830709 33 H 9.098588 10.063109 10.119265 9.214215 8.156447 34 H 5.101206 5.995513 5.840258 4.722357 3.528245 35 H 6.800785 8.069975 8.397439 7.540846 6.166311 36 H 2.928305 4.248919 5.272140 5.287029 4.290758 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244284 9.036252 8.657041 7.382049 6.399454 42 H 11.916404 12.911777 12.736757 11.526093 10.407410 43 H 11.054609 12.213249 12.313016 11.263451 10.001029 44 H 7.088666 8.245760 8.555152 7.777029 6.541182 45 H 5.419209 6.517923 6.812306 6.091332 4.901683 46 H 6.433298 7.420283 7.299583 6.144508 4.914668 47 H 6.774075 7.930407 8.086424 7.124048 5.812605 48 H 7.826020 8.928287 8.927716 7.816118 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617307 5.600725 6.418575 7.181764 7.195445 33 H 3.147790 3.670844 4.079441 4.070101 3.593733 34 H 3.193344 3.609400 4.993902 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294826 8.306289 9.593965 10.024513 9.210505 37 H 8.335453 9.140064 10.509855 11.159174 10.518670 38 H 10.049653 10.625007 12.010129 12.843339 12.381199 39 H 8.134278 8.165558 9.447868 10.583827 10.567438 40 H 5.881511 6.107383 7.446211 8.457422 8.301886 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985969 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321366 3.651476 4.732555 5.438115 5.221126 47 H 4.004044 4.723082 5.635243 5.956357 5.402241 48 H 2.662849 3.187451 3.923814 4.232235 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094512 4.161867 0.000000 34 H 4.431180 5.025309 4.971965 0.000000 35 H 2.829408 7.117598 4.766679 3.474744 0.000000 36 H 7.850812 8.751269 8.539590 5.213685 5.205118 37 H 9.141886 8.402507 9.278322 5.631252 6.814854 38 H 11.035675 9.148309 10.905936 7.020144 8.938924 39 H 9.429383 7.385274 9.487242 5.010293 8.078608 40 H 7.113884 6.458813 7.565520 2.740251 5.624279 41 H 3.368889 5.262718 4.234596 3.170633 4.520337 42 H 3.389604 7.961747 4.837078 6.929716 6.060440 43 H 2.135748 7.984879 4.096724 6.552637 4.572601 44 H 2.806358 5.153964 2.677121 3.641732 2.557115 45 H 4.104363 4.598884 3.786520 2.554961 3.024762 46 H 4.246113 7.405607 6.244751 2.639685 3.062175 47 H 4.424435 8.587072 6.821999 3.871229 2.512315 48 H 3.062602 7.870488 5.725149 3.737173 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305507 0.000000 38 H 4.707975 2.456689 0.000000 39 H 6.301602 4.959075 4.305455 0.000000 40 H 4.763411 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801800 10.082996 7.316524 5.416472 42 H 11.087518 12.242305 13.914887 11.559066 9.476016 43 H 9.723342 11.167024 13.133719 11.532221 9.223548 44 H 6.023987 7.103678 9.055100 8.290419 6.096608 45 H 4.826038 5.525776 7.338613 6.660709 4.587148 46 H 5.803182 6.868356 8.444982 6.372318 4.036965 47 H 5.371108 6.958265 8.858601 7.544017 5.157531 48 H 6.700435 8.105766 9.917407 8.081607 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490530 6.393292 6.056410 4.762141 4.403924 47 H 4.891525 6.870335 5.982149 4.904013 4.822617 48 H 3.550590 5.129143 4.542111 4.412098 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614799615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000002 -0.000005 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1107 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3047 2474. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000000 0.000000602 0.000000189 2 9 0.000000297 0.000001059 0.000000636 3 9 -0.000000327 0.000000509 -0.000000020 4 8 -0.000000086 0.000000015 -0.000000073 5 7 0.000000597 -0.000000061 0.000000411 6 7 0.000000691 -0.000000558 0.000000362 7 7 0.000000859 -0.000000437 0.000000545 8 7 -0.000000186 -0.000000045 -0.000000085 9 7 -0.000000390 -0.000002065 -0.000001052 10 6 0.000000779 -0.000000660 0.000000304 11 6 0.000000905 -0.000000025 0.000000497 12 6 0.000000419 0.000000100 0.000000374 13 6 0.000000029 0.000000313 0.000000168 14 6 -0.000000135 0.000000620 0.000000147 15 6 -0.000000547 0.000000748 -0.000000101 16 6 -0.000000207 0.000000377 -0.000000031 17 6 0.000000033 0.000000220 0.000000004 18 6 -0.000000175 -0.000000235 -0.000000068 19 6 -0.000000568 -0.000001596 -0.000001097 20 6 -0.000000213 -0.000000498 -0.000000378 21 6 -0.000000118 -0.000000804 -0.000000386 22 6 -0.000000099 -0.000001108 -0.000000562 23 6 -0.000000251 -0.000001359 -0.000000715 24 6 -0.000000463 -0.000001148 -0.000000681 25 6 -0.000000337 -0.000000663 -0.000000513 26 6 0.000000014 0.000000563 0.000000256 27 6 -0.000000087 0.000000415 0.000000013 28 6 -0.000000156 0.000000646 0.000000097 29 6 -0.000000034 0.000000981 0.000000388 30 6 0.000000166 0.000001116 0.000000497 31 6 0.000000121 0.000000958 0.000000434 32 1 0.000000864 -0.000001013 0.000000268 33 1 0.000000810 0.000000234 0.000000709 34 1 -0.000000178 -0.000000084 -0.000000175 35 1 -0.000000001 0.000000875 0.000000328 36 1 -0.000000017 0.000000151 0.000000024 37 1 0.000000032 -0.000000578 -0.000000188 38 1 -0.000000081 -0.000001250 -0.000000544 39 1 -0.000000597 -0.000001272 -0.000000922 40 1 -0.000000471 -0.000000609 -0.000000575 41 1 -0.000000239 0.000000154 -0.000000117 42 1 -0.000000040 0.000001139 0.000000420 43 1 0.000000255 0.000001386 0.000000722 44 1 0.000000571 0.000000441 0.000000590 45 1 0.000000449 -0.000000023 0.000000359 46 1 -0.000000667 0.000000531 -0.000000297 47 1 -0.000000663 0.000000965 -0.000000122 48 1 -0.000000559 0.000000974 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000592 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 0.000000031 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= 1.50D-11 DEPred=-1.07D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00291 0.00323 0.00415 0.00670 Eigenvalues --- 0.00808 0.00959 0.01153 0.01358 0.01631 Eigenvalues --- 0.01805 0.01909 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02196 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02300 0.02424 Eigenvalues --- 0.02494 0.02508 0.03249 0.04619 0.04682 Eigenvalues --- 0.04958 0.05130 0.05442 0.05552 0.05601 Eigenvalues --- 0.05785 0.05941 0.06671 0.06879 0.07230 Eigenvalues --- 0.07421 0.08563 0.08583 0.09769 0.12699 Eigenvalues --- 0.14948 0.15551 0.15753 0.15905 0.15958 Eigenvalues --- 0.15993 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16015 0.16054 0.16151 0.16804 0.18385 Eigenvalues --- 0.18931 0.19574 0.20742 0.22020 0.22205 Eigenvalues --- 0.22542 0.22905 0.23278 0.23385 0.23968 Eigenvalues --- 0.24464 0.24664 0.24879 0.24960 0.25029 Eigenvalues --- 0.25199 0.25268 0.25784 0.25972 0.27467 Eigenvalues --- 0.27787 0.29436 0.29787 0.30619 0.31556 Eigenvalues --- 0.32806 0.33693 0.34454 0.34513 0.34556 Eigenvalues --- 0.34679 0.34784 0.34832 0.35313 0.35368 Eigenvalues --- 0.35419 0.35480 0.35484 0.35502 0.35529 Eigenvalues --- 0.35762 0.35861 0.35973 0.36526 0.36907 Eigenvalues --- 0.40277 0.40360 0.40974 0.41862 0.42437 Eigenvalues --- 0.42997 0.44487 0.45511 0.46011 0.46718 Eigenvalues --- 0.46870 0.46967 0.47555 0.47725 0.48098 Eigenvalues --- 0.48126 0.48791 0.49373 0.51767 0.52434 Eigenvalues --- 0.53015 0.54087 0.54901 0.56815 0.59575 Eigenvalues --- 0.62935 0.68338 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.45720272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79738684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11302 -0.00000 0.00000 -0.00000 -0.00000 -3.11302 D5 1.27931 -0.00000 0.00000 0.00001 0.00001 1.27932 D6 -0.82540 0.00000 0.00000 0.00001 0.00001 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00001 0.00001 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 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-0.00000 0.01364 D29 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00000 0.00000 0.92729 D31 3.04347 -0.00000 0.00000 -0.00000 -0.00000 3.04347 D32 -1.12613 0.00000 0.00000 0.00000 0.00000 -1.12613 D33 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D34 -1.11134 -0.00000 0.00000 -0.00000 -0.00000 -1.11134 D35 1.00224 0.00000 0.00000 0.00000 0.00000 1.00224 D36 -1.13918 -0.00000 0.00000 0.00000 0.00000 -1.13918 D37 0.97700 -0.00000 0.00000 -0.00000 -0.00000 0.97700 D38 3.09058 -0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05418 -0.00000 0.00000 0.00000 0.00000 -1.05418 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02811 D45 1.01244 0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 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3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 -0.00000 -0.00000 -3.11739 D88 0.01498 0.00000 0.00000 -0.00000 -0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00352 0.00000 0.00000 -0.00000 -0.00000 0.00352 D95 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000015 0.000004 NO Predicted change in Energy=-6.265607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964475 7.976563 6.695309 2 9 0 -1.994935 10.815057 2.800224 3 9 0 2.386834 9.360414 -0.036202 4 8 0 1.081053 8.426432 4.479429 5 7 0 1.111853 11.203960 5.090587 6 7 0 2.122267 10.931494 5.941107 7 7 0 2.691548 12.622706 4.553002 8 7 0 -0.489684 7.380872 6.490438 9 7 0 3.765473 4.212448 11.970502 10 6 0 3.042654 11.807046 5.579355 11 6 0 1.468286 12.209237 4.271959 12 6 0 -0.110369 10.433909 5.116126 13 6 0 -0.055272 9.193679 4.184159 14 6 0 -1.352871 8.342776 4.378975 15 6 0 -1.366027 7.118855 3.456110 16 6 0 -1.475977 7.894151 5.808420 17 6 0 -2.183954 7.277358 8.050472 18 6 0 -0.864671 7.031825 7.769172 19 6 0 2.980410 4.692528 11.260191 20 6 0 0.122899 6.437261 8.679397 21 6 0 -0.115361 6.360410 10.059266 22 6 0 0.815479 5.786778 10.908721 23 6 0 2.015184 5.282235 10.387339 24 6 0 2.268701 5.360243 9.011653 25 6 0 1.328081 5.933238 8.170914 26 6 0 0.068883 9.646684 2.734785 27 6 0 1.185286 9.289562 1.978185 28 6 0 1.299777 9.720095 0.665690 29 6 0 0.335909 10.505876 0.054369 30 6 0 -0.782582 10.869133 0.796869 31 6 0 -0.895171 10.438609 2.108431 32 1 0 3.999934 11.861972 6.080455 33 1 0 0.813876 12.605664 3.508084 34 1 0 0.898240 7.980065 5.329392 35 1 0 -2.211522 8.977190 4.142399 36 1 0 -2.733950 7.069997 8.957262 37 1 0 -1.029242 6.767124 10.479606 38 1 0 0.623771 5.734290 11.974971 39 1 0 3.197096 4.969604 8.608936 40 1 0 1.518943 5.987345 7.104984 41 1 0 1.958267 8.675607 2.423282 42 1 0 0.459451 10.823633 -0.974777 43 1 0 -1.569420 11.481988 0.371143 44 1 0 -0.941499 11.084444 4.839071 45 1 0 -0.251449 10.109596 6.148626 46 1 0 -0.485076 6.498886 3.638104 47 1 0 -2.260433 6.516987 3.635709 48 1 0 -1.365574 7.427186 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916171 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441293 3.879322 5.595373 2.844139 0.000000 6 N 5.930884 5.179773 6.185993 3.081553 1.348539 7 N 7.626711 5.320051 5.638811 4.495312 2.190268 8 N 2.553705 5.260901 7.402024 2.757638 4.374986 9 N 9.342828 12.683483 13.136329 9.004441 10.161505 10 C 7.211349 5.838228 6.160405 4.060329 2.081009 11 C 6.590715 4.012934 5.245929 3.808230 1.344537 12 C 4.083907 3.010027 5.825366 2.419677 1.444803 13 C 4.031217 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712561 3.806260 5.595069 2.957218 5.049702 16 C 1.734644 4.224956 7.157572 2.930519 4.262275 17 C 1.713058 6.333731 9.519743 4.973227 5.919583 18 C 2.540648 6.346714 8.770318 4.068560 5.337431 19 C 8.183196 11.567647 12.237238 7.970466 9.162656 20 C 3.979691 7.629875 9.467411 4.744954 6.048058 21 C 4.695276 8.721833 10.824947 6.069138 7.046546 22 C 6.069271 9.946343 11.620299 6.955149 7.955148 23 C 6.759253 10.210656 11.199101 6.757365 7.996150 24 C 6.292592 9.301367 9.893381 5.599382 7.131765 25 C 4.977813 7.982411 8.956742 4.461401 6.108656 26 C 5.260829 2.372493 3.623977 2.357390 3.010432 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835307 3.614989 2.350868 4.945754 5.143238 30 C 6.922371 2.342254 3.607692 4.795954 4.704998 31 C 5.602066 1.352690 4.066142 3.684556 3.675209 32 H 7.998590 6.913349 6.802453 4.783941 3.123112 33 H 6.772217 3.405401 5.056462 4.298940 2.134920 34 H 4.097110 4.775388 5.736799 0.977293 3.239778 35 H 2.843509 2.286066 6.225146 3.355290 4.111251 36 H 2.447741 7.244358 10.599567 6.036982 6.843319 37 H 4.419137 8.734485 11.356801 6.573338 7.301460 38 H 6.765954 10.809616 12.669863 7.977461 8.806263 39 H 7.118197 9.740001 9.730063 5.786201 7.456152 40 H 4.921977 7.361053 7.945273 3.610323 5.606834 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112194 43 H 7.364052 2.554662 4.507654 5.765366 5.435042 44 H 4.146923 2.310670 6.149664 3.359328 2.072148 45 H 3.494167 3.840470 6.765641 2.719342 2.043446 46 H 4.204456 4.648768 5.471447 2.622217 5.176641 47 H 3.462252 4.386563 6.570015 3.939971 5.954553 48 H 4.608831 3.468109 4.877593 3.358014 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430452 0.000000 9 N 9.176019 11.265215 7.627345 0.000000 10 C 1.320821 1.357194 5.735721 9.952244 0.000000 11 C 2.201448 1.321481 5.662897 11.335488 2.085588 12 C 2.431634 3.599816 3.369518 10.035498 3.470106 13 C 3.293712 4.409001 2.965452 10.001895 4.286421 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925277 3.169192 10.357334 6.776708 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028736 8.035892 2.305422 7.756030 7.344516 18 C 5.241282 7.365351 1.377538 6.858447 6.547154 19 C 8.243407 10.390262 6.482229 1.162473 9.104512 20 C 5.629728 7.866691 2.461138 5.389760 6.853453 21 C 6.546833 8.798525 3.730683 4.829849 7.727128 22 C 7.270006 9.520751 4.875019 3.508327 8.343025 23 C 7.189894 9.401036 5.085714 2.591209 8.169796 24 C 6.363059 8.532393 4.248312 3.508925 7.344449 25 C 5.530400 7.726403 2.867736 4.831033 6.645115 26 C 4.018411 4.363599 4.421632 11.335528 4.647802 27 C 4.390743 4.473071 5.177745 11.501342 4.770322 28 C 5.474851 5.047115 6.527007 12.814547 5.615789 29 C 6.166515 5.501609 7.202099 13.905516 6.288480 30 C 5.908064 5.408617 6.683598 13.778475 6.195506 31 C 4.902782 4.859091 5.358746 12.559743 5.424611 32 H 2.100200 2.150279 6.356493 9.657270 1.081898 33 H 3.230222 2.148906 6.155661 12.278866 3.145697 34 H 3.253209 5.037147 1.906146 8.155999 4.393948 35 H 5.082950 6.123600 3.320579 10.941044 6.138346 36 H 6.898636 8.925587 3.349417 7.712828 8.198722 37 H 6.918956 9.124514 4.072011 5.633688 8.123645 38 H 8.103329 10.334970 5.833620 3.490891 9.145123 39 H 6.619418 8.676182 4.888209 3.492345 7.480162 40 H 5.114999 7.205250 2.520747 5.645390 6.206300 41 H 4.182226 4.544557 4.920422 10.692764 4.576309 42 H 7.113792 6.226979 8.275439 14.906972 7.113135 43 H 6.704931 6.078243 7.445183 14.691918 6.964364 44 H 3.259530 3.955643 4.080146 10.965273 4.116266 45 H 2.520537 4.186044 2.760349 9.209032 3.749202 46 H 5.634720 6.959106 2.985587 9.629322 6.662575 47 H 6.634063 7.914755 3.468620 10.539982 7.738554 48 H 6.076981 6.932222 4.175828 11.318486 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965558 2.519008 1.503240 2.479221 17 C 7.206903 4.782673 4.811647 3.912250 4.669292 18 C 6.669242 4.379704 4.263925 3.667474 4.342976 19 C 10.374142 8.959125 8.918854 8.913628 9.256471 20 C 7.385884 5.359526 5.276054 4.929757 5.473956 21 C 8.379120 6.405316 6.522876 6.142224 6.763215 22 C 9.258550 7.483795 7.588472 7.339785 7.878757 23 C 9.256367 7.670946 7.620080 7.537317 7.927654 24 C 8.367442 6.824748 6.587926 6.593405 6.867898 25 C 7.389836 5.626447 5.332762 5.231842 5.558172 26 C 3.299684 2.514486 1.523586 2.534744 2.994862 27 C 3.723707 3.582586 2.532686 3.619729 3.661343 28 C 4.385134 4.722755 3.806953 4.766764 4.653966 29 C 4.687407 5.081901 4.350867 5.121836 5.093166 30 C 4.351843 4.392866 3.848359 4.420317 4.634281 31 C 3.660862 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456891 5.211566 6.628144 7.627443 33 H 1.081163 2.855967 3.585267 4.860604 5.904215 34 H 4.396478 2.661603 1.921875 2.470294 3.062315 35 H 4.899378 2.735877 2.167493 1.093495 2.153895 36 H 8.125432 5.740506 5.870933 4.948540 5.668886 37 H 8.624913 6.561750 6.816849 6.309129 7.040357 38 H 10.098245 8.346805 8.551329 8.271062 8.857048 39 H 8.614548 7.279950 6.928156 7.069162 7.210616 40 H 6.836706 5.136356 4.614103 4.607222 4.787238 41 H 4.017988 3.823910 2.724596 3.859941 3.813285 42 H 5.519592 6.129900 5.434732 6.172668 6.057269 43 H 4.997291 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068403 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749267 10.281207 6.755866 27 C 4.868285 7.230035 6.544863 10.512414 7.360063 28 C 6.122627 8.522813 7.897537 11.846704 8.739653 29 C 6.573671 8.983913 8.545678 12.898017 9.538873 30 C 5.869154 8.214588 7.958938 12.719736 9.088214 31 C 4.527861 6.852906 6.606898 11.480083 7.760467 32 H 6.767807 7.946076 7.060203 8.903372 7.156353 33 H 5.721306 7.616503 7.214020 11.287461 8.078932 34 H 2.423584 4.171090 3.155874 7.093498 3.768810 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939244 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779753 4.033550 2.685833 4.591099 2.151776 41 H 4.885066 7.125893 6.264945 9.746828 6.893311 42 H 7.638031 10.050809 9.622253 13.915464 10.609269 43 H 6.515005 8.776597 8.662070 13.615032 9.866119 44 H 3.376873 5.133292 5.001511 9.872625 6.121875 45 H 2.554097 3.920863 3.531981 8.118968 4.475599 46 H 2.763860 4.791784 4.182564 8.565555 5.078195 47 H 2.689354 4.480418 4.393032 9.430154 5.579015 48 H 3.434341 5.703711 5.399249 10.233835 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070254 9.022089 7.912765 6.702743 27 C 8.693417 9.600038 9.352074 8.129146 7.045225 28 C 10.076178 10.982950 10.710596 9.465844 8.406513 29 C 10.839119 11.845540 11.699430 10.509336 9.368656 30 C 10.323071 11.429510 11.446312 10.350888 9.121102 31 C 8.969705 10.100048 10.178344 9.135336 7.873685 32 H 7.939382 8.388140 8.110575 7.339044 6.830718 33 H 9.098609 10.063133 10.119285 9.214224 8.156449 34 H 5.101214 5.995521 5.840264 4.722359 3.528244 35 H 6.800791 8.069980 8.397441 7.540844 6.166309 36 H 2.928299 4.248916 5.272143 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657045 7.382048 6.399452 42 H 11.916412 12.911785 12.736761 11.526092 10.407408 43 H 11.054619 12.213260 12.313022 11.263452 10.001028 44 H 7.088684 8.245779 8.555167 7.777036 6.541184 45 H 5.419228 6.517944 6.812322 6.091341 4.901686 46 H 6.433288 7.420270 7.299570 6.144495 4.914657 47 H 6.774064 7.930393 8.086409 7.124035 5.812596 48 H 7.826015 8.928279 8.927706 7.816107 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418579 7.181767 7.195448 33 H 3.147788 3.670841 4.079438 4.070099 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294821 8.306286 9.593963 10.024510 9.210499 37 H 8.335466 9.140076 10.509867 11.159187 10.518684 38 H 10.049666 10.625018 12.010140 12.843350 12.381212 39 H 8.134276 8.165554 9.447863 10.583823 10.567434 40 H 5.881503 6.107375 7.446204 8.457414 8.301879 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321369 3.651481 4.732561 5.438120 5.221129 47 H 4.004046 4.723086 5.635247 5.956361 5.402244 48 H 2.662852 3.187455 3.923819 4.232240 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025316 4.971967 0.000000 35 H 2.829408 7.117599 4.766678 3.474742 0.000000 36 H 7.850805 8.751242 8.539568 5.213681 5.205115 37 H 9.141901 8.402536 9.278349 5.631263 6.814864 38 H 11.035689 9.148349 10.905967 7.020154 8.938930 39 H 9.429381 7.385290 9.487246 5.010291 8.078604 40 H 7.113877 6.458810 7.565512 2.740243 5.624273 41 H 3.368889 5.262722 4.234593 3.170632 4.520338 42 H 3.389604 7.961750 4.837075 6.929716 6.060440 43 H 2.135748 7.984882 4.096724 6.552637 4.572601 44 H 2.806358 5.153963 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554963 3.024761 46 H 4.246116 7.405612 6.244752 2.639680 3.062176 47 H 4.424437 8.587074 6.821999 3.871224 2.512315 48 H 3.062605 7.870492 5.725150 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801811 10.083005 7.316520 5.416465 42 H 11.087515 12.242318 13.914898 11.559061 9.476008 43 H 9.723335 11.167039 13.133733 11.532218 9.223541 44 H 6.023965 7.103701 9.055124 8.290422 6.096601 45 H 4.826014 5.525800 7.338639 6.660713 4.587141 46 H 5.803192 6.868349 8.444969 6.372304 4.036957 47 H 5.371123 6.958255 8.858585 7.544004 5.157525 48 H 6.700443 8.105763 9.917399 8.081595 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490535 6.393296 6.056413 4.762141 4.403922 47 H 4.891529 6.870339 5.982151 4.904012 4.822615 48 H 3.550594 5.129148 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612865774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000032 0.000005 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3132 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2604 2512. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000535 0.000000209 2 9 0.000000352 0.000001048 0.000000630 3 9 -0.000000288 0.000000481 -0.000000062 4 8 -0.000000107 0.000000000 -0.000000131 5 7 0.000000631 -0.000000106 0.000000423 6 7 0.000000590 -0.000000480 0.000000245 7 7 0.000000958 -0.000000368 0.000000464 8 7 -0.000000138 -0.000000010 -0.000000128 9 7 -0.000000466 -0.000002008 -0.000001124 10 6 0.000000837 -0.000000751 0.000000397 11 6 0.000000709 -0.000000142 0.000000605 12 6 0.000000432 0.000000205 0.000000355 13 6 0.000000069 0.000000396 0.000000143 14 6 -0.000000161 0.000000542 0.000000107 15 6 -0.000000514 0.000000821 -0.000000084 16 6 -0.000000165 0.000000465 0.000000125 17 6 -0.000000084 0.000000126 -0.000000007 18 6 -0.000000118 -0.000000060 -0.000000192 19 6 -0.000000249 -0.000001797 -0.000000820 20 6 -0.000000214 -0.000000544 -0.000000379 21 6 -0.000000130 -0.000000703 -0.000000364 22 6 -0.000000236 -0.000001084 -0.000000499 23 6 -0.000000392 -0.000001270 -0.000000774 24 6 -0.000000426 -0.000001100 -0.000000872 25 6 -0.000000416 -0.000000739 -0.000000592 26 6 0.000000016 0.000000552 0.000000222 27 6 -0.000000167 0.000000424 0.000000090 28 6 -0.000000171 0.000000640 0.000000145 29 6 -0.000000000 0.000000985 0.000000344 30 6 0.000000121 0.000001133 0.000000569 31 6 0.000000141 0.000000890 0.000000479 32 1 0.000000903 -0.000001011 0.000000263 33 1 0.000000832 0.000000243 0.000000710 34 1 -0.000000121 -0.000000174 -0.000000095 35 1 -0.000000016 0.000000858 0.000000320 36 1 -0.000000045 0.000000085 0.000000015 37 1 0.000000053 -0.000000592 -0.000000194 38 1 -0.000000069 -0.000001256 -0.000000520 39 1 -0.000000559 -0.000001280 -0.000000912 40 1 -0.000000466 -0.000000591 -0.000000565 41 1 -0.000000260 0.000000148 -0.000000129 42 1 -0.000000038 0.000001144 0.000000397 43 1 0.000000248 0.000001402 0.000000712 44 1 0.000000565 0.000000424 0.000000621 45 1 0.000000473 0.000000040 0.000000311 46 1 -0.000000665 0.000000538 -0.000000291 47 1 -0.000000664 0.000000966 -0.000000123 48 1 -0.000000554 0.000000978 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000592 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 0.000000033 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= 1.18D-11 DEPred=-6.27D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00292 0.00323 0.00416 0.00675 Eigenvalues --- 0.00811 0.00953 0.01148 0.01363 0.01631 Eigenvalues --- 0.01805 0.01911 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02184 0.02185 0.02193 Eigenvalues --- 0.02196 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02299 0.02421 Eigenvalues --- 0.02493 0.02510 0.03244 0.04613 0.04681 Eigenvalues --- 0.04947 0.05130 0.05442 0.05553 0.05600 Eigenvalues --- 0.05787 0.05935 0.06675 0.06876 0.07228 Eigenvalues --- 0.07424 0.08568 0.08585 0.09775 0.12706 Eigenvalues --- 0.14987 0.15543 0.15751 0.15900 0.15958 Eigenvalues --- 0.15993 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16015 0.16055 0.16154 0.16822 0.18342 Eigenvalues --- 0.18918 0.19553 0.20718 0.22019 0.22170 Eigenvalues --- 0.22488 0.22903 0.23281 0.23384 0.23972 Eigenvalues --- 0.24451 0.24668 0.24886 0.24958 0.25030 Eigenvalues --- 0.25202 0.25265 0.25787 0.25956 0.27511 Eigenvalues --- 0.27789 0.29442 0.29795 0.30632 0.31546 Eigenvalues --- 0.32812 0.33697 0.34454 0.34514 0.34555 Eigenvalues --- 0.34670 0.34786 0.34833 0.35313 0.35371 Eigenvalues --- 0.35419 0.35480 0.35485 0.35502 0.35534 Eigenvalues --- 0.35760 0.35861 0.35973 0.36529 0.36912 Eigenvalues --- 0.40265 0.40361 0.41000 0.41863 0.42435 Eigenvalues --- 0.43006 0.44475 0.45515 0.45974 0.46710 Eigenvalues --- 0.46887 0.46968 0.47565 0.47735 0.48099 Eigenvalues --- 0.48147 0.48815 0.49356 0.51730 0.52406 Eigenvalues --- 0.53028 0.54076 0.54897 0.56805 0.59589 Eigenvalues --- 0.62941 0.68331 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.66690457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79290113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 0.00000 0.00000 -0.00001 -0.00001 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00001 -0.00001 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 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D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.268736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976527 6.695295 2 9 0 -1.994931 10.815069 2.800233 3 9 0 2.386822 9.360411 -0.036207 4 8 0 1.081048 8.426424 4.479424 5 7 0 1.111862 11.203947 5.090594 6 7 0 2.122271 10.931474 5.941116 7 7 0 2.691570 12.622679 4.553010 8 7 0 -0.489687 7.380876 6.490436 9 7 0 3.765488 4.212495 11.970512 10 6 0 3.042667 11.807018 5.579365 11 6 0 1.468305 12.209220 4.271965 12 6 0 -0.110365 10.433905 5.116130 13 6 0 -0.055274 9.193677 4.184159 14 6 0 -1.352877 8.342777 4.378973 15 6 0 -1.366038 7.118861 3.456102 16 6 0 -1.475983 7.894144 5.808416 17 6 0 -2.183965 7.277324 8.050458 18 6 0 -0.864676 7.031815 7.769166 19 6 0 2.980421 4.692565 11.260198 20 6 0 0.122897 6.437261 8.679393 21 6 0 -0.115364 6.360413 10.059263 22 6 0 0.815480 5.786793 10.908721 23 6 0 2.015190 5.282259 10.387342 24 6 0 2.268709 5.360265 9.011656 25 6 0 1.328084 5.933248 8.170913 26 6 0 0.068880 9.646686 2.734786 27 6 0 1.185278 9.289560 1.978182 28 6 0 1.299770 9.720096 0.665689 29 6 0 0.335905 10.505886 0.054373 30 6 0 -0.782583 10.869147 0.796876 31 6 0 -0.895171 10.438619 2.108437 32 1 0 3.999946 11.861936 6.080466 33 1 0 0.813900 12.605651 3.508087 34 1 0 0.898237 7.980059 5.329389 35 1 0 -2.211525 8.977195 4.142401 36 1 0 -2.733964 7.069947 8.957242 37 1 0 -1.029250 6.767122 10.479599 38 1 0 0.623770 5.734307 11.974971 39 1 0 3.197108 4.969634 8.608942 40 1 0 1.518948 5.987353 7.104984 41 1 0 1.958257 8.675599 2.423276 42 1 0 0.459446 10.823645 -0.974773 43 1 0 -1.569418 11.482007 0.371154 44 1 0 -0.941491 11.084445 4.839078 45 1 0 -0.251447 10.109589 6.148629 46 1 0 -0.485088 6.498889 3.638091 47 1 0 -2.260444 6.516994 3.635699 48 1 0 -1.365586 7.427198 2.407759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916184 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634529 4.241103 4.792525 0.000000 5 N 5.441318 3.879322 5.595377 2.844136 0.000000 6 N 5.930904 5.179773 6.186002 3.081552 1.348539 7 N 7.626737 5.320054 5.638809 4.495303 2.190268 8 N 2.553706 5.260897 7.402022 2.757634 4.374973 9 N 9.342828 12.683471 13.136326 9.004434 10.161467 10 C 7.211371 5.838230 6.160411 4.060324 2.081009 11 C 6.590742 4.012936 5.245925 3.808221 1.344537 12 C 4.083931 3.010025 5.825367 2.419677 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842868 15 C 3.712547 3.806261 5.595062 2.957218 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262277 17 C 1.713058 6.333738 9.519742 4.973231 5.919598 18 C 2.540647 6.346714 8.770316 4.068560 5.337428 19 C 8.183196 11.567636 12.237235 7.970460 9.162621 20 C 3.979690 7.629870 9.467410 4.744951 6.048043 21 C 4.695276 8.721826 10.824945 6.069136 7.046530 22 C 6.069271 9.946333 11.620297 6.955145 7.955124 23 C 6.759252 10.210646 11.199099 6.757359 7.996120 24 C 6.292591 9.301359 9.893379 5.599375 7.131735 25 C 4.977812 7.982407 8.956740 4.461395 6.108632 26 C 5.260835 2.372492 3.623977 2.357390 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670857 29 C 7.835311 3.614989 2.350868 4.945753 5.143241 30 C 6.922377 2.342254 3.607692 4.795954 4.705000 31 C 5.602074 1.352690 4.066142 3.684555 3.675210 32 H 7.998611 6.913351 6.802462 4.783936 3.123112 33 H 6.772245 3.405404 5.056451 4.298930 2.134920 34 H 4.097116 4.775388 5.736800 0.977293 3.239770 35 H 2.843512 2.286068 6.225144 3.355290 4.111252 36 H 2.447741 7.244368 10.599567 6.036987 6.843340 37 H 4.419136 8.734476 11.356799 6.573336 7.301449 38 H 6.765954 10.809605 12.669861 7.977457 8.806239 39 H 7.118196 9.739994 9.730061 5.786193 7.456118 40 H 4.921977 7.361050 7.945271 3.610317 5.606812 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869011 4.502745 2.595523 5.990102 6.112197 43 H 7.364060 2.554662 4.507654 5.765365 5.435043 44 H 4.146952 2.310668 6.149664 3.359328 2.072148 45 H 3.494194 3.840468 6.765643 2.719343 2.043445 46 H 4.204443 4.648768 5.471438 2.622215 5.176638 47 H 3.462230 4.386565 6.570008 3.939970 5.954552 48 H 4.608819 3.468109 4.877586 3.358015 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441939 6.430436 0.000000 9 N 9.175972 11.265160 7.627344 0.000000 10 C 1.320821 1.357194 5.735704 9.952186 0.000000 11 C 2.201448 1.321481 5.662884 11.335444 2.085588 12 C 2.431634 3.599816 3.369508 10.035474 3.470106 13 C 3.293713 4.408998 2.965447 10.001885 4.286419 14 C 4.606332 5.891128 2.475606 10.044319 5.723871 15 C 5.734074 6.925272 3.169200 10.357350 6.776705 16 C 4.710671 6.426786 1.304369 8.888138 5.981742 17 C 6.028748 8.035907 2.305422 7.756030 7.344529 18 C 5.241275 7.365345 1.377538 6.858447 6.547146 19 C 8.243363 10.390213 6.482229 1.162473 9.104460 20 C 5.629707 7.866671 2.461138 5.389760 6.853431 21 C 6.546812 8.798504 3.730682 4.829849 7.727105 22 C 7.269976 9.520720 4.875018 3.508328 8.342991 23 C 7.189856 9.400994 5.085713 2.591209 8.169751 24 C 6.363020 8.532349 4.248313 3.508925 7.344403 25 C 5.530370 7.726370 2.867738 4.831033 6.645080 26 C 4.018414 4.363596 4.421629 11.335519 4.647803 27 C 4.390750 4.473067 5.177743 11.501336 4.770326 28 C 5.474859 5.047114 6.527004 12.814541 5.615794 29 C 6.166521 5.501609 7.202097 13.905509 6.288485 30 C 5.908068 5.408618 6.683595 13.778466 6.195509 31 C 4.902785 4.859091 5.358743 12.559733 5.424613 32 H 2.100201 2.150279 6.356476 9.657203 1.081898 33 H 3.230222 2.148906 6.155649 12.278827 3.145697 34 H 3.253201 5.037134 1.906144 8.155991 4.393936 35 H 5.082950 6.123601 3.320578 10.941042 6.138346 36 H 6.898655 8.925610 3.349417 7.712827 8.198742 37 H 6.918941 9.124501 4.072008 5.633689 8.123629 38 H 8.103299 10.334939 5.833618 3.490891 9.145089 39 H 6.619373 8.676131 4.888211 3.492345 7.480108 40 H 5.114970 7.205217 2.520751 5.645391 6.206265 41 H 4.182233 4.544552 4.920419 10.692760 4.576312 42 H 7.113799 6.226980 8.275437 14.906966 7.113141 43 H 6.704934 6.078245 7.445181 14.691908 6.964368 44 H 3.259529 3.955646 4.080139 10.965250 4.116267 45 H 2.520535 4.186045 2.760338 9.209007 3.749201 46 H 5.634718 6.959097 2.985598 9.629343 6.662569 47 H 6.634062 7.914751 3.468630 10.540004 7.738551 48 H 6.076982 6.932217 4.175835 11.318502 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379720 1.552344 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965561 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669238 4.379703 4.263925 3.667474 4.342978 19 C 10.374103 8.959103 8.918845 8.913629 9.256486 20 C 7.385869 5.359516 5.276050 4.929758 5.473964 21 C 8.379103 6.405304 6.522871 6.142222 6.763221 22 C 9.258525 7.483779 7.588465 7.339784 7.878766 23 C 9.256334 7.670927 7.620072 7.537317 7.927667 24 C 8.367407 6.824730 6.587918 6.593406 6.867913 25 C 7.389809 5.626433 5.332756 5.231844 5.558185 26 C 3.299680 2.514486 1.523586 2.534743 2.994859 27 C 3.723703 3.582587 2.532686 3.619727 3.661337 28 C 4.385131 4.722756 3.806953 4.766762 4.653961 29 C 4.687405 5.081901 4.350867 5.121835 5.093162 30 C 4.351843 4.392865 3.848358 4.420317 4.634279 31 C 3.660861 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211565 6.628142 7.627439 33 H 1.081163 2.855967 3.585263 4.860603 5.904210 34 H 4.396467 2.661600 1.921875 2.470297 3.062320 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125455 5.740525 5.870940 4.948540 5.668877 37 H 8.624902 6.561741 6.816844 6.309125 7.040360 38 H 10.098220 8.346788 8.551321 8.271060 8.857057 39 H 8.614507 7.279929 6.928148 7.069165 7.210633 40 H 6.836679 5.136343 4.614098 4.607226 4.787253 41 H 4.017983 3.823911 2.724596 3.859939 3.813278 42 H 5.519590 6.129900 5.434732 6.172667 6.057265 43 H 4.997292 5.073672 4.697669 5.095515 5.347458 44 H 2.719164 1.091206 2.188448 2.810280 4.221222 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068395 4.220114 2.782950 2.168384 1.092501 47 H 6.834460 4.707091 3.511155 2.170166 1.092915 48 H 5.862929 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594640 2.534340 1.468778 4.227288 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401804 26 C 3.860726 6.240638 5.749266 10.281199 6.755863 27 C 4.868284 7.230037 6.544862 10.512408 7.360061 28 C 6.122625 8.522814 7.897535 11.846699 8.739650 29 C 6.573670 8.983915 8.545677 12.898011 9.538871 30 C 5.869154 8.214592 7.958937 12.719728 9.088211 31 C 4.527862 6.852911 6.606897 11.480073 7.760463 32 H 6.767805 7.946087 7.060194 8.903311 7.156328 33 H 5.721309 7.616521 7.214018 11.287426 8.078919 34 H 2.423587 4.171094 3.155875 7.093491 3.768807 35 H 2.118874 4.261835 4.330350 9.796806 5.699570 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825941 2.737590 2.728296 4.581548 2.162636 38 H 6.862963 5.066170 4.646267 2.673935 3.406736 39 H 6.183324 5.881606 4.632052 2.674487 3.407296 40 H 3.779756 4.033548 2.685834 4.591099 2.151776 41 H 4.885064 7.125893 6.264943 9.746824 6.893309 42 H 7.638030 10.050811 9.622252 13.915458 10.609267 43 H 6.515006 8.776602 8.662070 13.615023 9.866116 44 H 3.376879 5.133310 5.001512 9.872604 6.121867 45 H 2.554100 3.920881 3.531980 8.118944 4.475588 46 H 2.763860 4.791777 4.182568 8.565575 5.078206 47 H 2.689353 4.480406 4.393034 9.430175 5.579025 48 H 3.434340 5.703706 5.399252 10.233850 6.521423 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030038 9.070248 9.022083 7.912759 6.702738 27 C 8.693414 9.600034 9.352069 8.129141 7.045221 28 C 10.076175 10.982946 10.710592 9.465840 8.406510 29 C 10.839115 11.845535 11.699425 10.509332 9.368653 30 C 10.323065 11.429503 11.446305 10.350882 9.121099 31 C 8.969699 10.100040 10.178336 9.135330 7.873681 32 H 7.939356 8.388101 8.110524 7.338991 6.830678 33 H 9.098595 10.063111 10.119255 9.214193 8.156427 34 H 5.101211 5.995516 5.840257 4.722352 3.528239 35 H 6.800787 8.069976 8.397439 7.540844 6.166309 36 H 2.928302 4.248918 5.272142 5.287032 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244288 9.036256 8.657041 7.382044 6.399449 42 H 11.916408 12.911780 12.736756 11.526088 10.407405 43 H 11.054613 12.213252 12.313015 11.263446 10.001025 44 H 7.088673 8.245764 8.555148 7.777019 6.541171 45 H 5.419216 6.517927 6.812301 6.091320 4.901670 46 H 6.433298 7.420284 7.299587 6.144515 4.914674 47 H 6.774072 7.930406 8.086427 7.124055 5.812612 48 H 7.826021 8.928288 8.927719 7.816122 6.534653 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617312 5.600733 6.418586 7.181774 7.195453 33 H 3.147781 3.670830 4.079428 4.070091 3.593727 34 H 3.193344 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100475 36 H 7.294826 8.306289 9.593965 10.024513 9.210504 37 H 8.335461 9.140072 10.509863 11.159182 10.518678 38 H 10.049659 10.625013 12.010135 12.843344 12.381204 39 H 8.134269 8.165549 9.447860 10.583819 10.567429 40 H 5.881500 6.107372 7.446202 8.457413 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651474 4.732553 5.438114 5.221126 47 H 4.004044 4.723081 5.635242 5.956357 5.402243 48 H 2.662849 3.187450 3.923813 4.232235 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431180 5.025305 4.971957 0.000000 35 H 2.829409 7.117599 4.766681 3.474744 0.000000 36 H 7.850812 8.751261 8.539593 5.213686 5.205117 37 H 9.141894 8.402519 9.278341 5.631260 6.814858 38 H 11.035680 9.148311 10.905945 7.020150 8.938925 39 H 9.429375 7.385227 9.487210 5.010283 8.078605 40 H 7.113875 6.458770 7.565489 2.740237 5.624276 41 H 3.368889 5.262726 4.234582 3.170632 4.520336 42 H 3.389604 7.961758 4.837067 6.929716 6.060440 43 H 2.135748 7.984886 4.096722 6.552637 4.572602 44 H 2.806357 5.153964 2.677126 3.641732 2.557117 45 H 4.104363 4.598882 3.786522 2.554961 3.024760 46 H 4.246113 7.405606 6.244743 2.639686 3.062175 47 H 4.424437 8.587071 6.821996 3.871229 2.512316 48 H 3.062603 7.870490 5.725143 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305499 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763416 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801808 10.083002 7.316515 5.416461 42 H 11.087518 12.242313 13.914892 11.559058 9.476008 43 H 9.723341 11.167032 13.133724 11.532213 9.223540 44 H 6.023988 7.103693 9.055108 8.290403 6.096592 45 H 4.826037 5.525791 7.338621 6.660691 4.587127 46 H 5.803183 6.868355 8.444982 6.372327 4.036976 47 H 5.371107 6.958259 8.858597 7.544027 5.157544 48 H 6.700434 8.105765 9.917407 8.081613 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490526 6.393291 6.056411 4.762142 4.403923 47 H 4.891522 6.870335 5.982151 4.904015 4.822616 48 H 3.550588 5.129143 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9617478428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000025 -0.000007 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000626 0.000000203 2 9 0.000000284 0.000001060 0.000000637 3 9 -0.000000321 0.000000512 -0.000000028 4 8 -0.000000132 -0.000000002 -0.000000072 5 7 0.000000623 -0.000000076 0.000000361 6 7 0.000000684 -0.000000546 0.000000355 7 7 0.000000839 -0.000000432 0.000000505 8 7 -0.000000245 0.000000077 -0.000000140 9 7 -0.000000447 -0.000002039 -0.000001107 10 6 0.000000790 -0.000000696 0.000000317 11 6 0.000000884 0.000000006 0.000000562 12 6 0.000000432 0.000000078 0.000000407 13 6 0.000000065 0.000000311 0.000000177 14 6 -0.000000149 0.000000631 0.000000147 15 6 -0.000000538 0.000000740 -0.000000123 16 6 -0.000000068 0.000000326 -0.000000013 17 6 -0.000000036 0.000000198 0.000000034 18 6 -0.000000188 -0.000000230 -0.000000142 19 6 -0.000000458 -0.000001660 -0.000000997 20 6 -0.000000212 -0.000000516 -0.000000338 21 6 -0.000000069 -0.000000753 -0.000000336 22 6 -0.000000098 -0.000001138 -0.000000578 23 6 -0.000000342 -0.000001314 -0.000000744 24 6 -0.000000451 -0.000001125 -0.000000686 25 6 -0.000000323 -0.000000741 -0.000000540 26 6 0.000000031 0.000000551 0.000000228 27 6 -0.000000130 0.000000441 0.000000035 28 6 -0.000000145 0.000000623 0.000000139 29 6 -0.000000041 0.000000983 0.000000363 30 6 0.000000142 0.000001121 0.000000497 31 6 0.000000181 0.000000925 0.000000470 32 1 0.000000859 -0.000001004 0.000000271 33 1 0.000000816 0.000000229 0.000000710 34 1 -0.000000192 -0.000000051 -0.000000185 35 1 -0.000000002 0.000000869 0.000000324 36 1 -0.000000016 0.000000128 0.000000033 37 1 0.000000021 -0.000000582 -0.000000195 38 1 -0.000000076 -0.000001270 -0.000000554 39 1 -0.000000586 -0.000001268 -0.000000909 40 1 -0.000000472 -0.000000587 -0.000000574 41 1 -0.000000237 0.000000168 -0.000000122 42 1 -0.000000038 0.000001142 0.000000412 43 1 0.000000247 0.000001391 0.000000718 44 1 0.000000589 0.000000427 0.000000564 45 1 0.000000437 0.000000010 0.000000368 46 1 -0.000000676 0.000000531 -0.000000297 47 1 -0.000000668 0.000000963 -0.000000125 48 1 -0.000000558 0.000000965 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000028 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= -4.91D-11 DEPred=-5.27D-12 R= 9.32D+00 Trust test= 9.32D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00294 0.00323 0.00416 0.00670 Eigenvalues --- 0.00806 0.00957 0.01144 0.01361 0.01631 Eigenvalues --- 0.01805 0.01909 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02185 0.02193 Eigenvalues --- 0.02197 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02299 0.02424 Eigenvalues --- 0.02494 0.02507 0.03246 0.04623 0.04680 Eigenvalues --- 0.04946 0.05133 0.05443 0.05553 0.05599 Eigenvalues --- 0.05779 0.05937 0.06679 0.06877 0.07230 Eigenvalues --- 0.07427 0.08558 0.08585 0.09773 0.12706 Eigenvalues --- 0.14983 0.15543 0.15754 0.15893 0.15958 Eigenvalues --- 0.15993 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16016 0.16056 0.16155 0.16809 0.18355 Eigenvalues --- 0.18942 0.19540 0.20764 0.22018 0.22180 Eigenvalues --- 0.22487 0.22901 0.23285 0.23386 0.23974 Eigenvalues --- 0.24452 0.24668 0.24882 0.24957 0.25030 Eigenvalues --- 0.25208 0.25257 0.25789 0.25972 0.27510 Eigenvalues --- 0.27792 0.29439 0.29792 0.30635 0.31539 Eigenvalues --- 0.32825 0.33702 0.34454 0.34513 0.34556 Eigenvalues --- 0.34675 0.34786 0.34830 0.35316 0.35372 Eigenvalues --- 0.35419 0.35480 0.35487 0.35503 0.35540 Eigenvalues --- 0.35759 0.35863 0.35973 0.36537 0.36908 Eigenvalues --- 0.40270 0.40354 0.40984 0.41867 0.42439 Eigenvalues --- 0.43003 0.44474 0.45512 0.45990 0.46710 Eigenvalues --- 0.46885 0.46965 0.47567 0.47740 0.48099 Eigenvalues --- 0.48170 0.48827 0.49335 0.51720 0.52415 Eigenvalues --- 0.52991 0.54056 0.54865 0.56768 0.59590 Eigenvalues --- 0.62899 0.68334 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.26669816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75443711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.381704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964476 7.976563 6.695310 2 9 0 -1.994934 10.815060 2.800225 3 9 0 2.386829 9.360407 -0.036204 4 8 0 1.081052 8.426433 4.479429 5 7 0 1.111856 11.203961 5.090585 6 7 0 2.122268 10.931496 5.941109 7 7 0 2.691557 12.622699 4.552996 8 7 0 -0.489684 7.380877 6.490440 9 7 0 3.765474 4.212448 11.970503 10 6 0 3.042658 11.807044 5.579354 11 6 0 1.468294 12.209233 4.271953 12 6 0 -0.110367 10.433913 5.116125 13 6 0 -0.055272 9.193681 4.184159 14 6 0 -1.352872 8.342779 4.378978 15 6 0 -1.366030 7.118858 3.456113 16 6 0 -1.475978 7.894155 5.808423 17 6 0 -2.183955 7.277356 8.050472 18 6 0 -0.864671 7.031826 7.769174 19 6 0 2.980411 4.692528 11.260192 20 6 0 0.122899 6.437261 8.679398 21 6 0 -0.115370 6.360391 10.059265 22 6 0 0.815470 5.786760 10.908719 23 6 0 2.015184 5.282235 10.387340 24 6 0 2.268710 5.360262 9.011656 25 6 0 1.328089 5.933256 8.170917 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185283 9.289560 1.978183 28 6 0 1.299774 9.720090 0.665688 29 6 0 0.335905 10.505872 0.054367 30 6 0 -0.782584 10.869132 0.796868 31 6 0 -0.895172 10.438610 2.108431 32 1 0 3.999937 11.861970 6.080456 33 1 0 0.813887 12.605657 3.508074 34 1 0 0.898240 7.980068 5.329393 35 1 0 -2.211522 8.977194 4.142401 36 1 0 -2.733952 7.069993 8.957261 37 1 0 -1.029259 6.767091 10.479603 38 1 0 0.623755 5.734257 11.974968 39 1 0 3.197111 4.969637 8.608941 40 1 0 1.518958 5.987377 7.104989 41 1 0 1.958264 8.675605 2.423281 42 1 0 0.459446 10.823627 -0.974780 43 1 0 -1.569421 11.481987 0.371142 44 1 0 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6.333733 9.519743 4.973228 5.919588 18 C 2.540648 6.346716 8.770317 4.068561 5.337434 19 C 8.183197 11.567648 12.237238 7.970467 9.162657 20 C 3.979691 7.629876 9.467412 4.744955 6.048061 21 C 4.695276 8.721840 10.824952 6.069145 7.046561 22 C 6.069271 9.946349 11.620304 6.955155 7.955161 23 C 6.759253 10.210657 11.199102 6.757366 7.996152 24 C 6.292593 9.301363 9.893376 5.599376 7.131754 25 C 4.977814 7.982407 8.956737 4.461394 6.108643 26 C 5.260830 2.372493 3.623977 2.357390 3.010432 27 C 6.418391 3.621696 2.346591 2.648034 3.654773 28 C 7.588152 4.075574 1.343024 4.033114 4.670856 29 C 7.835308 3.614989 2.350868 4.945754 5.143240 30 C 6.922372 2.342254 3.607692 4.795954 4.705000 31 C 5.602067 1.352690 4.066142 3.684555 3.675210 32 H 7.998593 6.913351 6.802460 4.783940 3.123112 33 H 6.772225 3.405403 5.056452 4.298933 2.134920 34 H 4.097111 4.775388 5.736800 0.977293 3.239776 35 H 2.843509 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244361 10.599567 6.036983 6.843326 37 H 4.419136 8.734497 11.356811 6.573349 7.301486 38 H 6.765953 10.809625 12.669872 7.977470 8.806283 39 H 7.118198 9.739994 9.730054 5.786191 7.456132 40 H 4.921979 7.361043 7.945261 3.610308 5.606809 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112196 43 H 7.364053 2.554662 4.507654 5.765366 5.435043 44 H 4.146930 2.310669 6.149664 3.359328 2.072148 45 H 3.494173 3.840469 6.765642 2.719342 2.043445 46 H 4.204454 4.648768 5.471444 2.622217 5.176640 47 H 3.462247 4.386563 6.570013 3.939971 5.954553 48 H 4.608828 3.468109 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441953 6.430449 0.000000 9 N 9.176019 11.265213 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952242 0.000000 11 C 2.201448 1.321481 5.662895 11.335487 2.085588 12 C 2.431634 3.599816 3.369518 10.035500 3.470106 13 C 3.293714 4.408999 2.965452 10.001896 4.286421 14 C 4.606333 5.891129 2.475606 10.044319 5.723873 15 C 5.734076 6.925274 3.169192 10.357335 6.776708 16 C 4.710671 6.426786 1.304369 8.888139 5.981742 17 C 6.028740 8.035897 2.305422 7.756030 7.344520 18 C 5.241283 7.365353 1.377538 6.858448 6.547155 19 C 8.243408 10.390261 6.482230 1.162473 9.104511 20 C 5.629729 7.866692 2.461138 5.389761 6.853454 21 C 6.546849 8.798542 3.730685 4.829849 7.727145 22 C 7.270020 9.520766 4.875020 3.508328 8.343040 23 C 7.189895 9.401035 5.085714 2.591209 8.169795 24 C 6.363046 8.532376 4.248311 3.508925 7.344432 25 C 5.530386 7.726386 2.867735 4.831033 6.645098 26 C 4.018414 4.363597 4.421632 11.335529 4.647803 27 C 4.390748 4.473068 5.177745 11.501343 4.770325 28 C 5.474857 5.047114 6.527006 12.814548 5.615793 29 C 6.166520 5.501610 7.202099 13.905517 6.288485 30 C 5.908068 5.408618 6.683598 13.778476 6.195509 31 C 4.902785 4.859091 5.358746 12.559744 5.424613 32 H 2.100200 2.150279 6.356491 9.657267 1.081898 33 H 3.230222 2.148906 6.155659 12.278866 3.145697 34 H 3.253209 5.037142 1.906146 8.156000 4.393945 35 H 5.082950 6.123600 3.320579 10.941045 6.138346 36 H 6.898641 8.925595 3.349417 7.712829 8.198727 37 H 6.918983 9.124543 4.072014 5.633688 8.123674 38 H 8.103350 10.334994 5.833622 3.490891 9.145146 39 H 6.619394 8.676152 4.888208 3.492345 7.480132 40 H 5.114970 7.205217 2.520745 5.645390 6.206267 41 H 4.182231 4.544552 4.920422 10.692765 4.576311 42 H 7.113798 6.226980 8.275439 14.906973 7.113140 43 H 6.704934 6.078245 7.445183 14.691919 6.964368 44 H 3.259529 3.955645 4.080147 10.965276 4.116266 45 H 2.520535 4.186045 2.760349 9.209035 3.749201 46 H 5.634722 6.959101 2.985588 9.629322 6.662574 47 H 6.634063 7.914753 3.468621 10.539982 7.738554 48 H 6.076983 6.932220 4.175829 11.318487 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379721 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503240 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669245 4.379708 4.263927 3.667474 4.342974 19 C 10.374142 8.959127 8.918855 8.913629 9.256471 20 C 7.385886 5.359529 5.276056 4.929758 5.473955 21 C 8.379136 6.405329 6.522884 6.142226 6.763212 22 C 9.258564 7.483806 7.588479 7.339787 7.878754 23 C 9.256368 7.670949 7.620082 7.537317 7.927654 24 C 8.367428 6.824742 6.587922 6.593404 6.867900 25 C 7.389821 5.626439 5.332757 5.231840 5.558174 26 C 3.299681 2.514486 1.523586 2.534744 2.994861 27 C 3.723703 3.582587 2.532686 3.619729 3.661341 28 C 4.385131 4.722756 3.806953 4.766763 4.653964 29 C 4.687405 5.081902 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848358 4.420316 4.634280 31 C 3.660861 3.108402 2.562017 3.123680 3.613683 32 H 3.130573 4.456891 5.211566 6.628144 7.627443 33 H 1.081163 2.855967 3.585263 4.860602 5.904211 34 H 4.396473 2.661602 1.921875 2.470294 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624941 6.561772 6.816862 6.309132 7.040353 38 H 10.098267 8.346821 8.551338 8.271064 8.857045 39 H 8.614523 7.279937 6.928148 7.069160 7.210620 40 H 6.836677 5.136338 4.614091 4.607219 4.787243 41 H 4.017983 3.823910 2.724596 3.859941 3.813283 42 H 5.519590 6.129900 5.434732 6.172667 6.057267 43 H 4.997292 5.073673 4.697669 5.095514 5.347458 44 H 2.719164 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068398 4.220114 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240635 5.749268 10.281208 6.755867 27 C 4.868285 7.230036 6.544864 10.512414 7.360064 28 C 6.122626 8.522813 7.897537 11.846705 8.739653 29 C 6.573670 8.983914 8.545678 12.898018 9.538874 30 C 5.869154 8.214589 7.958939 12.719737 9.088215 31 C 4.527861 6.852908 6.606899 11.480084 7.760468 32 H 6.767806 7.946079 7.060203 8.903370 7.156353 33 H 5.721306 7.616511 7.214023 11.287461 8.078934 34 H 2.423584 4.171091 3.155875 7.093499 3.768811 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825946 2.737585 2.728297 4.581547 2.162636 38 H 6.862967 5.066168 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779752 4.033553 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893312 42 H 7.638030 10.050810 9.622253 13.915465 10.609270 43 H 6.515005 8.776599 8.662071 13.615033 9.866120 44 H 3.376876 5.133299 5.001515 9.872628 6.121879 45 H 2.554098 3.920870 3.531985 8.118971 4.475603 46 H 2.763860 4.791781 4.182563 8.565556 5.078194 47 H 2.689353 4.480413 4.393029 9.430154 5.579013 48 H 3.434340 5.703709 5.399248 10.233835 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030049 9.070260 9.022090 7.912760 6.702737 27 C 8.693423 9.600044 9.352075 8.129141 7.045219 28 C 10.076184 10.982956 10.710596 9.465839 8.406507 29 C 10.839125 11.845546 11.699431 10.509332 9.368651 30 C 10.323077 11.429515 11.446313 10.350883 9.121097 31 C 8.969711 10.100054 10.178345 9.135331 7.873680 32 H 7.939398 8.388154 8.110574 7.339025 6.830699 33 H 9.098625 10.063147 10.119285 9.214211 8.156436 34 H 5.101220 5.995526 5.840265 4.722354 3.528238 35 H 6.800793 8.069982 8.397441 7.540843 6.166307 36 H 2.928297 4.248915 5.272144 5.287037 4.290767 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244296 9.036264 8.657045 7.382043 6.399447 42 H 11.916418 12.911790 12.736762 11.526087 10.407403 43 H 11.054625 12.213266 12.313023 11.263447 10.001023 44 H 7.088698 8.245791 8.555170 7.777030 6.541177 45 H 5.419243 6.517957 6.812326 6.091334 4.901679 46 H 6.433285 7.420268 7.299570 6.144499 4.914661 47 H 6.774057 7.930387 8.086408 7.124039 5.812600 48 H 7.826013 8.928278 8.927706 7.816109 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617313 5.600733 6.418585 7.181773 7.195453 33 H 3.147782 3.670831 4.079429 4.070092 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024510 9.210500 37 H 8.335478 9.140087 10.509877 11.159198 10.518695 38 H 10.049675 10.625026 12.010148 12.843359 12.381221 39 H 8.134267 8.165545 9.447854 10.583814 10.567426 40 H 5.881491 6.107363 7.446193 8.457404 8.301869 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651479 4.732558 5.438117 5.221127 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187454 3.923817 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431180 5.025314 4.971961 0.000000 35 H 2.829408 7.117599 4.766678 3.474742 0.000000 36 H 7.850807 8.751247 8.539578 5.213682 5.205115 37 H 9.141912 8.402565 9.278377 5.631272 6.814868 38 H 11.035698 9.148374 10.905989 7.020162 8.938933 39 H 9.429373 7.385256 9.487223 5.010283 8.078601 40 H 7.113866 6.458775 7.565485 2.740228 5.624270 41 H 3.368889 5.262726 4.234582 3.170632 4.520337 42 H 3.389604 7.961757 4.837069 6.929716 6.060440 43 H 2.135748 7.984886 4.096722 6.552636 4.572601 44 H 2.806358 5.153963 2.677125 3.641733 2.557115 45 H 4.104364 4.598882 3.786522 2.554963 3.024760 46 H 4.246114 7.405612 6.244746 2.639681 3.062176 47 H 4.424437 8.587074 6.821996 3.871224 2.512315 48 H 3.062604 7.870493 5.725144 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305484 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301613 4.959075 4.305455 0.000000 40 H 4.763424 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801821 10.083013 7.316510 5.416452 42 H 11.087515 12.242329 13.914907 11.559052 9.475998 43 H 9.723336 11.167050 13.133742 11.532209 9.223531 44 H 6.023973 7.103724 9.055142 8.290410 6.096586 45 H 4.826021 5.525824 7.338656 6.660701 4.587123 46 H 5.803189 6.868344 8.444965 6.372310 4.036965 47 H 5.371117 6.958245 8.858577 7.544011 5.157536 48 H 6.700440 8.105761 9.917397 8.081598 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056412 4.762142 4.403923 47 H 4.891527 6.870337 5.982150 4.904013 4.822615 48 H 3.550593 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612216972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000037 0.000005 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1395 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3035 2558. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 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 -0.000000098 0.000000555 0.000000219 2 9 0.000000340 0.000001054 0.000000624 3 9 -0.000000296 0.000000489 -0.000000055 4 8 -0.000000088 0.000000003 -0.000000155 5 7 0.000000681 -0.000000214 0.000000520 6 7 0.000000507 -0.000000411 0.000000118 7 7 0.000001081 -0.000000327 0.000000505 8 7 -0.000000178 -0.000000059 -0.000000066 9 7 -0.000000416 -0.000002031 -0.000001080 10 6 0.000000830 -0.000000775 0.000000425 11 6 0.000000606 -0.000000204 0.000000641 12 6 0.000000513 0.000000270 0.000000364 13 6 0.000000029 0.000000392 0.000000133 14 6 -0.000000146 0.000000618 0.000000077 15 6 -0.000000528 0.000000799 -0.000000071 16 6 -0.000000092 0.000000374 0.000000127 17 6 -0.000000055 0.000000098 -0.000000033 18 6 -0.000000088 -0.000000030 -0.000000217 19 6 -0.000000468 -0.000001672 -0.000001014 20 6 -0.000000222 -0.000000539 -0.000000368 21 6 -0.000000128 -0.000000720 -0.000000392 22 6 -0.000000107 -0.000001126 -0.000000536 23 6 -0.000000305 -0.000001319 -0.000000709 24 6 -0.000000457 -0.000001130 -0.000000750 25 6 -0.000000414 -0.000000736 -0.000000562 26 6 0.000000002 0.000000559 0.000000230 27 6 -0.000000144 0.000000409 0.000000075 28 6 -0.000000170 0.000000641 0.000000141 29 6 -0.000000006 0.000000996 0.000000357 30 6 0.000000136 0.000001123 0.000000558 31 6 0.000000120 0.000000909 0.000000462 32 1 0.000000904 -0.000001003 0.000000253 33 1 0.000000805 0.000000271 0.000000665 34 1 -0.000000116 -0.000000192 -0.000000069 35 1 -0.000000023 0.000000872 0.000000319 36 1 -0.000000027 0.000000111 0.000000013 37 1 0.000000053 -0.000000572 -0.000000192 38 1 -0.000000073 -0.000001242 -0.000000532 39 1 -0.000000584 -0.000001271 -0.000000913 40 1 -0.000000474 -0.000000591 -0.000000572 41 1 -0.000000250 0.000000142 -0.000000128 42 1 -0.000000037 0.000001141 0.000000405 43 1 0.000000253 0.000001397 0.000000719 44 1 0.000000551 0.000000420 0.000000595 45 1 0.000000460 0.000000029 0.000000322 46 1 -0.000000659 0.000000535 -0.000000286 47 1 -0.000000668 0.000000968 -0.000000120 48 1 -0.000000554 0.000000987 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000031 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= 4.37D-11 DEPred=-5.38D-12 R=-8.11D+00 Trust test=-8.11D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00293 0.00323 0.00415 0.00670 Eigenvalues --- 0.00811 0.00953 0.01144 0.01359 0.01631 Eigenvalues --- 0.01806 0.01912 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02184 0.02184 0.02193 Eigenvalues --- 0.02196 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02298 0.02421 Eigenvalues --- 0.02494 0.02512 0.03244 0.04616 0.04678 Eigenvalues --- 0.04949 0.05131 0.05443 0.05553 0.05598 Eigenvalues --- 0.05793 0.05936 0.06682 0.06872 0.07229 Eigenvalues --- 0.07429 0.08568 0.08589 0.09775 0.12710 Eigenvalues --- 0.14984 0.15544 0.15754 0.15895 0.15959 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16016 0.16057 0.16157 0.16827 0.18335 Eigenvalues --- 0.18925 0.19521 0.20723 0.22018 0.22168 Eigenvalues --- 0.22468 0.22902 0.23283 0.23385 0.23972 Eigenvalues --- 0.24458 0.24673 0.24886 0.24954 0.25033 Eigenvalues --- 0.25204 0.25250 0.25790 0.25963 0.27532 Eigenvalues --- 0.27783 0.29441 0.29792 0.30647 0.31529 Eigenvalues --- 0.32807 0.33702 0.34453 0.34512 0.34554 Eigenvalues --- 0.34668 0.34786 0.34829 0.35317 0.35375 Eigenvalues --- 0.35419 0.35480 0.35487 0.35503 0.35545 Eigenvalues --- 0.35755 0.35866 0.35974 0.36536 0.36910 Eigenvalues --- 0.40259 0.40361 0.40967 0.41867 0.42437 Eigenvalues --- 0.43005 0.44483 0.45513 0.46012 0.46714 Eigenvalues --- 0.46884 0.46965 0.47574 0.47751 0.48100 Eigenvalues --- 0.48193 0.48842 0.49385 0.51698 0.52343 Eigenvalues --- 0.53023 0.54055 0.54843 0.56744 0.59596 Eigenvalues --- 0.62899 0.68315 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.44222875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79884342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 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2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000020 0.000004 NO Predicted change in Energy=-5.381243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976527 6.695295 2 9 0 -1.994932 10.815070 2.800233 3 9 0 2.386822 9.360412 -0.036207 4 8 0 1.081047 8.426424 4.479423 5 7 0 1.111862 11.203945 5.090595 6 7 0 2.122270 10.931471 5.941119 7 7 0 2.691572 12.622675 4.553013 8 7 0 -0.489687 7.380874 6.490435 9 7 0 3.765489 4.212499 11.970512 10 6 0 3.042667 11.807014 5.579369 11 6 0 1.468307 12.209218 4.271967 12 6 0 -0.110366 10.433904 5.116129 13 6 0 -0.055275 9.193676 4.184158 14 6 0 -1.352877 8.342777 4.378972 15 6 0 -1.366039 7.118861 3.456100 16 6 0 -1.475984 7.894143 5.808415 17 6 0 -2.183965 7.277325 8.050458 18 6 0 -0.864676 7.031815 7.769165 19 6 0 2.980422 4.692568 11.260198 20 6 0 0.122898 6.437262 8.679392 21 6 0 -0.115364 6.360413 10.059262 22 6 0 0.815480 5.786794 10.908720 23 6 0 2.015191 5.282261 10.387342 24 6 0 2.268710 5.360267 9.011656 25 6 0 1.328085 5.933249 8.170913 26 6 0 0.068879 9.646686 2.734785 27 6 0 1.185278 9.289560 1.978181 28 6 0 1.299769 9.720097 0.665689 29 6 0 0.335905 10.505887 0.054373 30 6 0 -0.782583 10.869148 0.796876 31 6 0 -0.895172 10.438619 2.108436 32 1 0 3.999946 11.861932 6.080471 33 1 0 0.813903 12.605650 3.508088 34 1 0 0.898237 7.980058 5.329387 35 1 0 -2.211526 8.977195 4.142400 36 1 0 -2.733963 7.069949 8.957243 37 1 0 -1.029250 6.767122 10.479598 38 1 0 0.623771 5.734308 11.974970 39 1 0 3.197109 4.969636 8.608942 40 1 0 1.518948 5.987354 7.104983 41 1 0 1.958256 8.675599 2.423275 42 1 0 0.459446 10.823647 -0.974773 43 1 0 -1.569418 11.482008 0.371154 44 1 0 -0.941491 11.084444 4.839077 45 1 0 -0.251449 10.109587 6.148628 46 1 0 -0.485089 6.498889 3.638089 47 1 0 -2.260446 6.516994 3.635698 48 1 0 -1.365588 7.427198 2.407758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916184 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792525 0.000000 5 N 5.441316 3.879323 5.595377 2.844136 0.000000 6 N 5.930901 5.179774 6.186004 3.081552 1.348539 7 N 7.626735 5.320056 5.638810 4.495301 2.190268 8 N 2.553706 5.260898 7.402022 2.757634 4.374972 9 N 9.342828 12.683470 13.136326 9.004433 10.161462 10 C 7.211369 5.838232 6.160413 4.060323 2.081009 11 C 6.590741 4.012938 5.245925 3.808220 1.344537 12 C 4.083930 3.010025 5.825367 2.419677 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002813 5.874925 2.437432 3.842867 15 C 3.712548 3.806261 5.595063 2.957218 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519742 4.973230 5.919595 18 C 2.540648 6.346714 8.770316 4.068559 5.337425 19 C 8.183196 11.567635 12.237234 7.970459 9.162617 20 C 3.979690 7.629870 9.467409 4.744951 6.048040 21 C 4.695276 8.721826 10.824945 6.069135 7.046526 22 C 6.069271 9.946333 11.620297 6.955144 7.955121 23 C 6.759252 10.210645 11.199099 6.757358 7.996116 24 C 6.292592 9.301359 9.893378 5.599374 7.131731 25 C 4.977813 7.982406 8.956740 4.461395 6.108629 26 C 5.260835 2.372492 3.623977 2.357389 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670858 29 C 7.835311 3.614989 2.350868 4.945753 5.143242 30 C 6.922377 2.342254 3.607692 4.795954 4.705001 31 C 5.602074 1.352690 4.066142 3.684555 3.675211 32 H 7.998608 6.913352 6.802465 4.783936 3.123112 33 H 6.772245 3.405406 5.056449 4.298929 2.134920 34 H 4.097116 4.775388 5.736800 0.977293 3.239769 35 H 2.843512 2.286068 6.225144 3.355290 4.111252 36 H 2.447741 7.244368 10.599566 6.036986 6.843337 37 H 4.419136 8.734476 11.356799 6.573336 7.301446 38 H 6.765954 10.809604 12.669861 7.977457 8.806235 39 H 7.118197 9.739994 9.730061 5.786192 7.456113 40 H 4.921977 7.361050 7.945271 3.610316 5.606808 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869011 4.502745 2.595523 5.990102 6.112198 43 H 7.364060 2.554662 4.507654 5.765365 5.435044 44 H 4.146952 2.310668 6.149663 3.359328 2.072148 45 H 3.494192 3.840467 6.765643 2.719344 2.043445 46 H 4.204443 4.648768 5.471439 2.622216 5.176638 47 H 3.462231 4.386565 6.570009 3.939971 5.954552 48 H 4.608820 3.468109 4.877587 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441937 6.430435 0.000000 9 N 9.175965 11.265153 7.627344 0.000000 10 C 1.320821 1.357194 5.735702 9.952178 0.000000 11 C 2.201448 1.321481 5.662883 11.335438 2.085588 12 C 2.431634 3.599816 3.369508 10.035472 3.470106 13 C 3.293713 4.408998 2.965447 10.001884 4.286420 14 C 4.606331 5.891128 2.475606 10.044319 5.723871 15 C 5.734074 6.925272 3.169200 10.357352 6.776705 16 C 4.710669 6.426785 1.304369 8.888138 5.981741 17 C 6.028744 8.035904 2.305422 7.756029 7.344525 18 C 5.241271 7.365342 1.377538 6.858447 6.547142 19 C 8.243357 10.390205 6.482229 1.162473 9.104452 20 C 5.629703 7.866666 2.461138 5.389760 6.853425 21 C 6.546807 8.798500 3.730682 4.829849 7.727099 22 C 7.269970 9.520715 4.875018 3.508327 8.342985 23 C 7.189850 9.400988 5.085713 2.591209 8.169744 24 C 6.363014 8.532343 4.248313 3.508925 7.344396 25 C 5.530364 7.726365 2.867738 4.831033 6.645074 26 C 4.018415 4.363597 4.421629 11.335518 4.647804 27 C 4.390751 4.473068 5.177743 11.501335 4.770327 28 C 5.474861 5.047115 6.527004 12.814541 5.615796 29 C 6.166523 5.501611 7.202097 13.905509 6.288488 30 C 5.908070 5.408621 6.683596 13.778465 6.195512 31 C 4.902786 4.859093 5.358743 12.559732 5.424615 32 H 2.100201 2.150279 6.356473 9.657193 1.081898 33 H 3.230222 2.148906 6.155649 12.278822 3.145697 34 H 3.253200 5.037132 1.906144 8.155991 4.393935 35 H 5.082949 6.123602 3.320578 10.941041 6.138346 36 H 6.898649 8.925606 3.349417 7.712827 8.198736 37 H 6.918937 9.124497 4.072008 5.633689 8.123624 38 H 8.103294 10.334934 5.833618 3.490891 9.145083 39 H 6.619368 8.676124 4.888211 3.492345 7.480100 40 H 5.114965 7.205212 2.520751 5.645390 6.206260 41 H 4.182235 4.544552 4.920419 10.692759 4.576313 42 H 7.113801 6.226982 8.275437 14.906965 7.113144 43 H 6.704935 6.078248 7.445181 14.691907 6.964370 44 H 3.259529 3.955646 4.080140 10.965248 4.116267 45 H 2.520534 4.186045 2.760338 9.209005 3.749201 46 H 5.634719 6.959097 2.985598 9.629345 6.662569 47 H 6.634061 7.914752 3.468631 10.540006 7.738551 48 H 6.076983 6.932218 4.175835 11.318503 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379720 1.552344 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883102 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669236 4.379702 4.263924 3.667474 4.342979 19 C 10.374097 8.959101 8.918844 8.913629 9.256488 20 C 7.385865 5.359515 5.276049 4.929758 5.473965 21 C 8.379100 6.405303 6.522870 6.142222 6.763222 22 C 9.258521 7.483778 7.588465 7.339784 7.878767 23 C 9.256329 7.670925 7.620071 7.537317 7.927669 24 C 8.367402 6.824728 6.587918 6.593407 6.867914 25 C 7.389805 5.626431 5.332756 5.231844 5.558187 26 C 3.299681 2.514486 1.523586 2.534743 2.994860 27 C 3.723702 3.582587 2.532686 3.619727 3.661338 28 C 4.385131 4.722756 3.806953 4.766762 4.653962 29 C 4.687406 5.081901 4.350867 5.121835 5.093163 30 C 4.351844 4.392865 3.848358 4.420317 4.634279 31 C 3.660863 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211565 6.628142 7.627440 33 H 1.081163 2.855967 3.585262 4.860603 5.904210 34 H 4.396466 2.661600 1.921875 2.470297 3.062321 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125452 5.740523 5.870939 4.948540 5.668878 37 H 8.624899 6.561740 6.816844 6.309125 7.040360 38 H 10.098216 8.346787 8.551321 8.271060 8.857058 39 H 8.614502 7.279927 6.928147 7.069165 7.210635 40 H 6.836675 5.136341 4.614098 4.607226 4.787255 41 H 4.017982 3.823911 2.724596 3.859939 3.813279 42 H 5.519591 6.129900 5.434732 6.172667 6.057266 43 H 4.997294 5.073672 4.697669 5.095515 5.347459 44 H 2.719164 1.091206 2.188448 2.810281 4.221222 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068395 4.220114 2.782950 2.168384 1.092501 47 H 6.834460 4.707091 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594640 2.534340 1.468778 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401804 26 C 3.860726 6.240637 5.749266 10.281198 6.755863 27 C 4.868284 7.230036 6.544862 10.512407 7.360060 28 C 6.122626 8.522814 7.897535 11.846699 8.739650 29 C 6.573671 8.983915 8.545677 12.898010 9.538871 30 C 5.869155 8.214591 7.958937 12.719727 9.088211 31 C 4.527862 6.852911 6.606897 11.480073 7.760463 32 H 6.767804 7.946082 7.060189 8.903301 7.156322 33 H 5.721309 7.616520 7.214017 11.287421 8.078916 34 H 2.423587 4.171094 3.155874 7.093490 3.768807 35 H 2.118874 4.261834 4.330350 9.796806 5.699570 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825941 2.737590 2.728296 4.581548 2.162636 38 H 6.862963 5.066170 4.646267 2.673935 3.406736 39 H 6.183324 5.881606 4.632052 2.674487 3.407296 40 H 3.779756 4.033548 2.685833 4.591099 2.151776 41 H 4.885064 7.125893 6.264943 9.746823 6.893308 42 H 7.638031 10.050811 9.622252 13.915457 10.609267 43 H 6.515007 8.776602 8.662070 13.615022 9.866115 44 H 3.376880 5.133309 5.001512 9.872602 6.121867 45 H 2.554100 3.920878 3.531979 8.118943 4.475587 46 H 2.763860 4.791778 4.182569 8.565577 5.078207 47 H 2.689353 4.480408 4.393035 9.430176 5.579027 48 H 3.434340 5.703706 5.399252 10.233851 6.521424 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030037 9.070248 9.022082 7.912758 6.702738 27 C 8.693413 9.600033 9.352068 8.129141 7.045221 28 C 10.076175 10.982946 10.710591 9.465840 8.406510 29 C 10.839115 11.845535 11.699424 10.509332 9.368653 30 C 10.323065 11.429502 11.446304 10.350882 9.121098 31 C 8.969698 10.100040 10.178336 9.135329 7.873681 32 H 7.939349 8.388093 8.110515 7.338983 6.830671 33 H 9.098593 10.063108 10.119251 9.214189 8.156423 34 H 5.101211 5.995516 5.840257 4.722351 3.528238 35 H 6.800787 8.069976 8.397439 7.540844 6.166309 36 H 2.928302 4.248918 5.272142 5.287032 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244288 9.036255 8.657040 7.382044 6.399448 42 H 11.916408 12.911779 12.736756 11.526088 10.407405 43 H 11.054612 12.213252 12.313014 11.263446 10.001025 44 H 7.088673 8.245763 8.555147 7.777018 6.541171 45 H 5.419214 6.517926 6.812300 6.091319 4.901669 46 H 6.433299 7.420286 7.299589 6.144517 4.914676 47 H 6.774073 7.930408 8.086429 7.124057 5.812614 48 H 7.826021 8.928289 8.927720 7.816124 6.534655 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617314 5.600735 6.418589 7.181777 7.195456 33 H 3.147781 3.670829 4.079426 4.070091 3.593728 34 H 3.193344 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053541 4.100475 36 H 7.294826 8.306288 9.593965 10.024513 9.210504 37 H 8.335461 9.140072 10.509863 11.159182 10.518678 38 H 10.049658 10.625013 12.010135 12.843344 12.381204 39 H 8.134269 8.165549 9.447859 10.583818 10.567429 40 H 5.881500 6.107372 7.446202 8.457413 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991176 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651474 4.732554 5.438114 5.221126 47 H 4.004044 4.723081 5.635242 5.956358 5.402243 48 H 2.662849 3.187450 3.923814 4.232236 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462589 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025303 4.971955 0.000000 35 H 2.829409 7.117599 4.766682 3.474744 0.000000 36 H 7.850811 8.751254 8.539591 5.213685 5.205116 37 H 9.141894 8.402513 9.278339 5.631260 6.814857 38 H 11.035679 9.148303 10.905942 7.020149 8.938925 39 H 9.429374 7.385218 9.487206 5.010283 8.078605 40 H 7.113875 6.458764 7.565486 2.740236 5.624277 41 H 3.368889 5.262728 4.234580 3.170632 4.520336 42 H 3.389604 7.961761 4.837067 6.929716 6.060440 43 H 2.135748 7.984889 4.096724 6.552637 4.572603 44 H 2.806356 5.153964 2.677126 3.641733 2.557117 45 H 4.104362 4.598881 3.786522 2.554961 3.024759 46 H 4.246113 7.405606 6.244743 2.639687 3.062175 47 H 4.424437 8.587071 6.821996 3.871229 2.512315 48 H 3.062603 7.870491 5.725143 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305498 0.000000 38 H 4.707971 2.456689 0.000000 39 H 6.301607 4.959075 4.305455 0.000000 40 H 4.763416 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801808 10.083002 7.316515 5.416460 42 H 11.087517 12.242313 13.914892 11.559058 9.476008 43 H 9.723341 11.167032 13.133724 11.532212 9.223540 44 H 6.023987 7.103693 9.055108 8.290402 6.096591 45 H 4.826033 5.525790 7.338620 6.660690 4.587126 46 H 5.803184 6.868356 8.444984 6.372329 4.036978 47 H 5.371109 6.958260 8.858598 7.544029 5.157546 48 H 6.700435 8.105766 9.917408 8.081615 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393291 6.056411 4.762142 4.403924 47 H 4.891522 6.870336 5.982152 4.904015 4.822615 48 H 3.550589 5.129144 4.542113 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724287 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9618489630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000038 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1394 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2074 1045. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000071 0.000000604 0.000000222 2 9 0.000000302 0.000001044 0.000000635 3 9 -0.000000312 0.000000508 -0.000000034 4 8 -0.000000108 -0.000000006 -0.000000093 5 7 0.000000557 -0.000000101 0.000000369 6 7 0.000000719 -0.000000598 0.000000422 7 7 0.000000846 -0.000000518 0.000000598 8 7 -0.000000222 0.000000093 -0.000000224 9 7 -0.000000496 -0.000002014 -0.000001152 10 6 0.000000799 -0.000000565 0.000000203 11 6 0.000000944 0.000000065 0.000000507 12 6 0.000000418 0.000000073 0.000000401 13 6 0.000000042 0.000000286 0.000000175 14 6 -0.000000164 0.000000558 0.000000168 15 6 -0.000000544 0.000000787 -0.000000126 16 6 -0.000000107 0.000000414 -0.000000018 17 6 -0.000000085 0.000000227 0.000000027 18 6 -0.000000202 -0.000000244 -0.000000063 19 6 -0.000000262 -0.000001775 -0.000000818 20 6 -0.000000202 -0.000000526 -0.000000354 21 6 -0.000000083 -0.000000731 -0.000000341 22 6 -0.000000227 -0.000001099 -0.000000552 23 6 -0.000000384 -0.000001297 -0.000000790 24 6 -0.000000429 -0.000001095 -0.000000802 25 6 -0.000000344 -0.000000731 -0.000000560 26 6 0.000000030 0.000000565 0.000000223 27 6 -0.000000113 0.000000439 0.000000037 28 6 -0.000000159 0.000000635 0.000000139 29 6 -0.000000030 0.000000977 0.000000355 30 6 0.000000144 0.000001116 0.000000515 31 6 0.000000155 0.000000935 0.000000473 32 1 0.000000829 -0.000001018 0.000000269 33 1 0.000000814 0.000000222 0.000000709 34 1 -0.000000201 -0.000000067 -0.000000161 35 1 0.000000007 0.000000862 0.000000324 36 1 -0.000000025 0.000000114 0.000000038 37 1 0.000000019 -0.000000600 -0.000000191 38 1 -0.000000082 -0.000001289 -0.000000534 39 1 -0.000000564 -0.000001272 -0.000000911 40 1 -0.000000458 -0.000000578 -0.000000577 41 1 -0.000000244 0.000000174 -0.000000119 42 1 -0.000000041 0.000001139 0.000000408 43 1 0.000000243 0.000001386 0.000000714 44 1 0.000000577 0.000000435 0.000000567 45 1 0.000000443 0.000000016 0.000000377 46 1 -0.000000664 0.000000527 -0.000000296 47 1 -0.000000655 0.000000969 -0.000000127 48 1 -0.000000553 0.000000955 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000037 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= 1.59D-11 DEPred=-5.38D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00297 0.00323 0.00417 0.00672 Eigenvalues --- 0.00802 0.00958 0.01134 0.01362 0.01631 Eigenvalues --- 0.01805 0.01909 0.02046 0.02073 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02298 0.02423 Eigenvalues --- 0.02496 0.02508 0.03247 0.04627 0.04678 Eigenvalues --- 0.04934 0.05131 0.05445 0.05553 0.05598 Eigenvalues --- 0.05767 0.05936 0.06686 0.06878 0.07233 Eigenvalues --- 0.07435 0.08555 0.08587 0.09771 0.12713 Eigenvalues --- 0.14998 0.15547 0.15756 0.15879 0.15958 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16016 0.16058 0.16157 0.16821 0.18325 Eigenvalues --- 0.18941 0.19505 0.20766 0.22013 0.22155 Eigenvalues --- 0.22445 0.22902 0.23285 0.23387 0.23974 Eigenvalues --- 0.24448 0.24672 0.24886 0.24952 0.25032 Eigenvalues --- 0.25204 0.25249 0.25792 0.25967 0.27533 Eigenvalues --- 0.27788 0.29444 0.29793 0.30648 0.31528 Eigenvalues --- 0.32839 0.33705 0.34452 0.34512 0.34554 Eigenvalues --- 0.34674 0.34781 0.34827 0.35321 0.35378 Eigenvalues --- 0.35419 0.35480 0.35488 0.35503 0.35554 Eigenvalues --- 0.35756 0.35869 0.35973 0.36549 0.36901 Eigenvalues --- 0.40269 0.40358 0.40992 0.41870 0.42439 Eigenvalues --- 0.43002 0.44476 0.45512 0.45964 0.46707 Eigenvalues --- 0.46881 0.46963 0.47574 0.47749 0.48101 Eigenvalues --- 0.48219 0.48866 0.49321 0.51687 0.52371 Eigenvalues --- 0.52989 0.54044 0.54811 0.56722 0.59586 Eigenvalues --- 0.62880 0.68296 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.07864879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75527479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 -0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 0.00001 0.00001 1.27932 D6 -0.82540 -0.00000 0.00000 0.00001 0.00001 -0.82539 D7 -2.92467 0.00000 0.00000 0.00001 0.00001 -2.92466 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 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0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-1.578144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964472 7.976579 6.695318 2 9 0 -1.994935 10.815057 2.800221 3 9 0 2.386827 9.360398 -0.036205 4 8 0 1.081053 8.426440 4.479433 5 7 0 1.111857 11.203968 5.090580 6 7 0 2.122266 10.931508 5.941108 7 7 0 2.691560 12.622701 4.552986 8 7 0 -0.489682 7.380882 6.490445 9 7 0 3.765469 4.212427 11.970497 10 6 0 3.042658 11.807053 5.579351 11 6 0 1.468298 12.209234 4.271941 12 6 0 -0.110367 10.433921 5.116121 13 6 0 -0.055271 9.193686 4.184160 14 6 0 -1.352871 8.342784 4.378982 15 6 0 -1.366028 7.118860 3.456121 16 6 0 -1.475975 7.894163 5.808428 17 6 0 -2.183952 7.277370 8.050479 18 6 0 -0.864670 7.031833 7.769179 19 6 0 2.980407 4.692512 11.260188 20 6 0 0.122899 6.437262 8.679401 21 6 0 -0.115380 6.360365 10.059265 22 6 0 0.815459 5.786728 10.908717 23 6 0 2.015182 5.282224 10.387339 24 6 0 2.268718 5.360278 9.011658 25 6 0 1.328098 5.933278 8.170921 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185283 9.289557 1.978184 28 6 0 1.299772 9.720083 0.665687 29 6 0 0.335903 10.505861 0.054363 30 6 0 -0.782587 10.869123 0.796863 31 6 0 -0.895173 10.438606 2.108427 32 1 0 3.999935 11.861982 6.080455 33 1 0 0.813894 12.605653 3.508057 34 1 0 0.898241 7.980074 5.329396 35 1 0 -2.211521 8.977197 4.142404 36 1 0 -2.733949 7.070011 8.957269 37 1 0 -1.029277 6.767046 10.479603 38 1 0 0.623734 5.734203 11.974962 39 1 0 3.197127 4.969670 8.608943 40 1 0 1.518976 5.987418 7.104996 41 1 0 1.958265 8.675605 2.423283 42 1 0 0.459443 10.823612 -0.974785 43 1 0 -1.569425 11.481975 0.371135 44 1 0 -0.941495 11.084456 4.839064 45 1 0 -0.251448 10.109613 6.148623 46 1 0 -0.485077 6.498891 3.638116 47 1 0 -2.260434 6.516992 3.635725 48 1 0 -1.365577 7.427187 2.407776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634522 4.241103 4.792526 0.000000 5 N 5.441294 3.879324 5.595375 2.844136 0.000000 6 N 5.930880 5.179776 6.186005 3.081555 1.348539 7 N 7.626712 5.320057 5.638809 4.495303 2.190268 8 N 2.553705 5.260903 7.402024 2.757639 4.374990 9 N 9.342829 12.683492 13.136330 9.004446 10.161524 10 C 7.211347 5.838233 6.160415 4.060327 2.081009 11 C 6.590719 4.012939 5.245921 3.808220 1.344537 12 C 4.083908 3.010027 5.825367 2.419676 1.444803 13 C 4.031217 2.882088 4.878845 1.402528 2.494999 14 C 2.845484 3.002810 5.874926 2.437432 3.842867 15 C 3.712560 3.806259 5.595066 2.957219 5.049701 16 C 1.734644 4.224956 7.157571 2.930519 4.262275 17 C 1.713058 6.333733 9.519742 4.973228 5.919589 18 C 2.540648 6.346718 8.770317 4.068562 5.337440 19 C 8.183197 11.567655 12.237238 7.970471 9.162674 20 C 3.979691 7.629880 9.467411 4.744957 6.048071 21 C 4.695275 8.721854 10.824960 6.069155 7.046590 22 C 6.069271 9.946362 11.620311 6.955164 7.955191 23 C 6.759254 10.210663 11.199102 6.757369 7.996167 24 C 6.292594 9.301361 9.893368 5.599372 7.131752 25 C 4.977815 7.982403 8.956729 4.461387 6.108636 26 C 5.260829 2.372492 3.623977 2.357390 3.010433 27 C 6.418390 3.621696 2.346591 2.648034 3.654774 28 C 7.588151 4.075574 1.343024 4.033114 4.670857 29 C 7.835306 3.614989 2.350868 4.945754 5.143242 30 C 6.922370 2.342254 3.607692 4.795954 4.705002 31 C 5.602066 1.352690 4.066142 3.684555 3.675212 32 H 7.998586 6.913354 6.802469 4.783941 3.123112 33 H 6.772223 3.405406 5.056441 4.298926 2.134920 34 H 4.097109 4.775387 5.736799 0.977292 3.239777 35 H 2.843509 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244361 10.599566 6.036983 6.843326 37 H 4.419136 8.734518 11.356825 6.573365 7.301527 38 H 6.765952 10.809644 12.669883 7.977483 8.806322 39 H 7.118199 9.739986 9.730039 5.786180 7.456118 40 H 4.921981 7.361030 7.945245 3.610289 5.606782 41 H 6.555323 4.510779 2.588762 2.249296 3.771405 42 H 8.869006 4.502745 2.595523 5.990102 6.112198 43 H 7.364052 2.554662 4.507654 5.765366 5.435046 44 H 4.146928 2.310670 6.149663 3.359328 2.072148 45 H 3.494168 3.840469 6.765642 2.719342 2.043445 46 H 4.204456 4.648767 5.471443 2.622217 5.176640 47 H 3.462250 4.386561 6.570012 3.939971 5.954552 48 H 4.608830 3.468107 4.877590 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441958 6.430453 0.000000 9 N 9.176040 11.265233 7.627345 0.000000 10 C 1.320821 1.357194 5.735722 9.952264 0.000000 11 C 2.201448 1.321481 5.662899 11.335505 2.085588 12 C 2.431634 3.599816 3.369524 10.035515 3.470106 13 C 3.293715 4.408998 2.965454 10.001902 4.286422 14 C 4.606333 5.891128 2.475606 10.044320 5.723873 15 C 5.734077 6.925273 3.169189 10.357327 6.776708 16 C 4.710669 6.426785 1.304369 8.888139 5.981741 17 C 6.028738 8.035898 2.305422 7.756031 7.344519 18 C 5.241287 7.365357 1.377538 6.858448 6.547159 19 C 8.243427 10.390279 6.482230 1.162473 9.104531 20 C 5.629739 7.866701 2.461138 5.389761 6.853463 21 C 6.546879 8.798573 3.730688 4.829849 7.727176 22 C 7.270051 9.520799 4.875023 3.508328 8.343073 23 C 7.189912 9.401051 5.085714 2.591209 8.169813 24 C 6.363044 8.532370 4.248309 3.508925 7.344428 25 C 5.530378 7.726375 2.867732 4.831033 6.645088 26 C 4.018417 4.363598 4.421634 11.335533 4.647806 27 C 4.390753 4.473067 5.177746 11.501346 4.770329 28 C 5.474862 5.047114 6.527007 12.814549 5.615799 29 C 6.166525 5.501613 7.202099 13.905520 6.288491 30 C 5.908072 5.408623 6.683599 13.778481 6.195515 31 C 4.902788 4.859094 5.358748 12.559750 5.424617 32 H 2.100200 2.150279 6.356494 9.657291 1.081898 33 H 3.230222 2.148906 6.155663 12.278882 3.145697 34 H 3.253212 5.037142 1.906147 8.156003 4.393947 35 H 5.082950 6.123601 3.320579 10.941046 6.138347 36 H 6.898638 8.925594 3.349417 7.712831 8.198725 37 H 6.919025 9.124589 4.072019 5.633688 8.123718 38 H 8.103393 10.335040 5.833625 3.490891 9.145192 39 H 6.619379 8.676132 4.888204 3.492345 7.480113 40 H 5.114941 7.205185 2.520738 5.645390 6.206235 41 H 4.182235 4.544549 4.920422 10.692766 4.576313 42 H 7.113804 6.226984 8.275439 14.906975 7.113147 43 H 6.704938 6.078251 7.445184 14.691924 6.964374 44 H 3.259528 3.955646 4.080153 10.965292 4.116266 45 H 2.520533 4.186045 2.760357 9.209052 3.749201 46 H 5.634723 6.959100 2.985584 9.629312 6.662574 47 H 6.634064 7.914752 3.468616 10.539970 7.738554 48 H 6.076986 6.932219 4.175826 11.318479 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503240 2.479220 17 C 7.206911 4.782680 4.811650 3.912250 4.669288 18 C 6.669250 4.379714 4.263929 3.667474 4.342971 19 C 10.374159 8.959141 8.918861 8.913629 9.256464 20 C 7.385896 5.359539 5.276059 4.929758 5.473950 21 C 8.379166 6.405353 6.522896 6.142229 6.763205 22 C 9.258594 7.483830 7.588491 7.339789 7.878746 23 C 9.256383 7.670962 7.620087 7.537317 7.927647 24 C 8.367423 6.824742 6.587919 6.593401 6.867895 25 C 7.389812 5.626435 5.332751 5.231837 5.558171 26 C 3.299679 2.514486 1.523586 2.534743 2.994861 27 C 3.723699 3.582587 2.532686 3.619729 3.661341 28 C 4.385128 4.722756 3.806953 4.766763 4.653964 29 C 4.687405 5.081902 4.350867 5.121835 5.093163 30 C 4.351845 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130573 4.456891 5.211568 6.628144 7.627444 33 H 1.081163 2.855968 3.585260 4.860600 5.904207 34 H 4.396472 2.661604 1.921875 2.470293 3.062313 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125441 5.740513 5.870935 4.948539 5.668882 37 H 8.624985 6.561807 6.816881 6.309139 7.040346 38 H 10.098309 8.346853 8.551354 8.271069 8.857036 39 H 8.614506 7.279928 6.928139 7.069154 7.210616 40 H 6.836648 5.136318 4.614075 4.607212 4.787243 41 H 4.017977 3.823910 2.724596 3.859941 3.813284 42 H 5.519590 6.129901 5.434732 6.172667 6.057265 43 H 4.997295 5.073674 4.697669 5.095514 5.347456 44 H 2.719165 1.091206 2.188448 2.810279 4.221221 45 H 3.299677 1.091393 2.176355 2.732480 4.175698 46 H 6.068396 4.220115 2.782951 2.168384 1.092501 47 H 6.834459 4.707090 3.511155 2.170166 1.092915 48 H 5.862929 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541117 4.942203 3.762442 2.451183 2.423804 25 C 4.158037 3.762391 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749269 10.281212 6.755870 27 C 4.868284 7.230036 6.544864 10.512417 7.360065 28 C 6.122626 8.522813 7.897537 11.846707 8.739654 29 C 6.573670 8.983913 8.545679 12.898021 9.538875 30 C 5.869153 8.214589 7.958940 12.719741 9.088218 31 C 4.527861 6.852908 6.606901 11.480089 7.760471 32 H 6.767804 7.946076 7.060206 8.903391 7.156362 33 H 5.721306 7.616514 7.214029 11.287476 8.078943 34 H 2.423583 4.171091 3.155876 7.093502 3.768813 35 H 2.118874 4.261834 4.330352 9.796811 5.699573 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825951 2.737580 2.728298 4.581547 2.162637 38 H 6.862969 5.066165 4.646268 2.673935 3.406736 39 H 6.183318 5.881612 4.632052 2.674487 3.407296 40 H 3.779748 4.033557 2.685834 4.591099 2.151776 41 H 4.885065 7.125893 6.264946 9.746830 6.893312 42 H 7.638030 10.050810 9.622254 13.915467 10.609271 43 H 6.515005 8.776599 8.662073 13.615038 9.866123 44 H 3.376877 5.133302 5.001522 9.872644 6.121890 45 H 2.554098 3.920871 3.531993 8.118988 4.475615 46 H 2.763860 4.791780 4.182559 8.565546 5.078187 47 H 2.689353 4.480411 4.393024 9.430142 5.579005 48 H 3.434340 5.703708 5.399246 10.233828 6.521410 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030060 9.070271 9.022094 7.912756 6.702731 27 C 8.693432 9.600052 9.352077 8.129135 7.045212 28 C 10.076193 10.982964 10.710598 9.465833 8.406500 29 C 10.839135 11.845555 11.699433 10.509326 9.368644 30 C 10.323088 11.429527 11.446317 10.350879 9.121091 31 C 8.969724 10.100065 10.178350 9.135328 7.873675 32 H 7.939429 8.388189 8.110592 7.339020 6.830688 33 H 9.098654 10.063176 10.119299 9.214206 8.156427 34 H 5.101230 5.995535 5.840268 4.722350 3.528232 35 H 6.800798 8.069987 8.397443 7.540841 6.166304 36 H 2.928292 4.248912 5.272146 5.287042 4.290773 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244304 9.036271 8.657046 7.382036 6.399439 42 H 11.916428 12.911799 12.736764 11.526081 10.407395 43 H 11.054637 12.213277 12.313028 11.263443 10.001018 44 H 7.088723 8.245816 8.555184 7.777031 6.541174 45 H 5.419271 6.517984 6.812341 6.091337 4.901676 46 H 6.433275 7.420256 7.299560 6.144492 4.914657 47 H 6.774043 7.930373 8.086398 7.124034 5.812598 48 H 7.826007 8.928271 8.927700 7.816104 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617317 5.600738 6.418593 7.181781 7.195459 33 H 3.147776 3.670822 4.079420 4.070087 3.593726 34 H 3.193343 3.609399 4.993900 5.875525 5.631664 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294822 8.306287 9.593963 10.024510 9.210500 37 H 8.335496 9.140102 10.509893 11.159215 10.518714 38 H 10.049690 10.625039 12.010161 12.843374 12.381238 39 H 8.134256 8.165532 9.447841 10.583801 10.567415 40 H 5.881475 6.107346 7.446176 8.457388 8.301854 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438116 5.221126 47 H 4.004045 4.723084 5.635245 5.956357 5.402241 48 H 2.662851 3.187454 3.923816 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431179 5.025317 4.971959 0.000000 35 H 2.829408 7.117599 4.766679 3.474741 0.000000 36 H 7.850807 8.751242 8.539581 5.213682 5.205114 37 H 9.141932 8.402610 9.278420 5.631287 6.814878 38 H 11.035714 9.148422 10.906029 7.020174 8.938940 39 H 9.429363 7.385236 9.487206 5.010273 8.078596 40 H 7.113851 6.458742 7.565457 2.740209 5.624263 41 H 3.368889 5.262730 4.234572 3.170632 4.520338 42 H 3.389604 7.961766 4.837064 6.929715 6.060439 43 H 2.135748 7.984893 4.096723 6.552636 4.572600 44 H 2.806358 5.153963 2.677128 3.641735 2.557115 45 H 4.104363 4.598880 3.786523 2.554965 3.024759 46 H 4.246113 7.405613 6.244741 2.639678 3.062176 47 H 4.424435 8.587074 6.821993 3.871222 2.512315 48 H 3.062602 7.870496 5.725140 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707960 2.456687 0.000000 39 H 6.301620 4.959074 4.305455 0.000000 40 H 4.763432 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801835 10.083025 7.316497 5.416434 42 H 11.087515 12.242346 13.914921 11.559040 9.475982 43 H 9.723336 11.167070 13.133760 11.532199 9.223517 44 H 6.023975 7.103760 9.055175 8.290403 6.096569 45 H 4.826022 5.525863 7.338691 6.660694 4.587105 46 H 5.803188 6.868334 8.444952 6.372305 4.036966 47 H 5.371116 6.958229 8.858559 7.544010 5.157541 48 H 6.700439 8.105756 9.917389 8.081593 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985943 4.529317 0.000000 45 H 4.562605 7.194311 6.082747 1.772408 0.000000 46 H 3.490533 6.393292 6.056410 4.762142 4.403923 47 H 4.891527 6.870335 5.982148 4.904014 4.822614 48 H 3.550593 5.129144 4.542110 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9609524739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000067 0.000005 0.000001 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2790 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 611. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000103 0.000000547 0.000000220 2 9 0.000000337 0.000001059 0.000000616 3 9 -0.000000284 0.000000495 -0.000000064 4 8 -0.000000066 0.000000019 -0.000000247 5 7 0.000000636 -0.000000130 0.000000397 6 7 0.000000606 -0.000000437 0.000000297 7 7 0.000000967 -0.000000382 0.000000466 8 7 -0.000000223 -0.000000016 -0.000000107 9 7 -0.000000451 -0.000002007 -0.000001113 10 6 0.000000821 -0.000000796 0.000000375 11 6 0.000000665 -0.000000102 0.000000662 12 6 0.000000509 0.000000154 0.000000329 13 6 0.000000046 0.000000451 0.000000104 14 6 -0.000000138 0.000000623 0.000000104 15 6 -0.000000530 0.000000781 -0.000000050 16 6 -0.000000096 0.000000306 0.000000113 17 6 -0.000000063 0.000000124 -0.000000096 18 6 -0.000000088 -0.000000084 -0.000000135 19 6 -0.000000381 -0.000001728 -0.000000937 20 6 -0.000000211 -0.000000527 -0.000000347 21 6 -0.000000124 -0.000000735 -0.000000431 22 6 -0.000000066 -0.000001123 -0.000000552 23 6 -0.000000402 -0.000001267 -0.000000727 24 6 -0.000000481 -0.000001141 -0.000000774 25 6 -0.000000409 -0.000000735 -0.000000547 26 6 0.000000025 0.000000549 0.000000246 27 6 -0.000000131 0.000000407 0.000000060 28 6 -0.000000212 0.000000643 0.000000175 29 6 0.000000018 0.000000999 0.000000349 30 6 0.000000146 0.000001123 0.000000539 31 6 0.000000096 0.000000920 0.000000463 32 1 0.000000908 -0.000001006 0.000000261 33 1 0.000000813 0.000000258 0.000000704 34 1 -0.000000132 -0.000000220 0.000000022 35 1 -0.000000017 0.000000883 0.000000324 36 1 -0.000000004 0.000000121 0.000000027 37 1 0.000000059 -0.000000560 -0.000000192 38 1 -0.000000058 -0.000001242 -0.000000532 39 1 -0.000000579 -0.000001279 -0.000000900 40 1 -0.000000481 -0.000000600 -0.000000573 41 1 -0.000000256 0.000000144 -0.000000128 42 1 -0.000000039 0.000001139 0.000000412 43 1 0.000000248 0.000001399 0.000000719 44 1 0.000000558 0.000000431 0.000000584 45 1 0.000000465 0.000000048 0.000000345 46 1 -0.000000665 0.000000544 -0.000000291 47 1 -0.000000675 0.000000956 -0.000000129 48 1 -0.000000556 0.000000995 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000034 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= -7.28D-12 DEPred=-1.58D-11 R= 4.61D-01 Trust test= 4.61D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00293 0.00323 0.00415 0.00667 Eigenvalues --- 0.00808 0.00956 0.01142 0.01358 0.01632 Eigenvalues --- 0.01806 0.01913 0.02050 0.02071 0.02079 Eigenvalues --- 0.02139 0.02148 0.02184 0.02184 0.02193 Eigenvalues --- 0.02196 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02297 0.02421 Eigenvalues --- 0.02496 0.02516 0.03246 0.04622 0.04677 Eigenvalues --- 0.04951 0.05130 0.05444 0.05552 0.05598 Eigenvalues --- 0.05800 0.05937 0.06688 0.06873 0.07232 Eigenvalues --- 0.07437 0.08563 0.08591 0.09781 0.12711 Eigenvalues --- 0.14975 0.15549 0.15756 0.15888 0.15960 Eigenvalues --- 0.15993 0.16000 0.16000 0.16005 0.16011 Eigenvalues --- 0.16016 0.16060 0.16157 0.16829 0.18323 Eigenvalues --- 0.18924 0.19496 0.20708 0.22017 0.22172 Eigenvalues --- 0.22454 0.22901 0.23283 0.23387 0.23969 Eigenvalues --- 0.24462 0.24677 0.24888 0.24950 0.25033 Eigenvalues --- 0.25189 0.25249 0.25793 0.25966 0.27541 Eigenvalues --- 0.27773 0.29444 0.29789 0.30650 0.31519 Eigenvalues --- 0.32809 0.33699 0.34453 0.34511 0.34553 Eigenvalues --- 0.34673 0.34783 0.34828 0.35322 0.35380 Eigenvalues --- 0.35419 0.35480 0.35488 0.35502 0.35555 Eigenvalues --- 0.35754 0.35869 0.35974 0.36551 0.36897 Eigenvalues --- 0.40258 0.40369 0.40992 0.41873 0.42440 Eigenvalues --- 0.43006 0.44490 0.45514 0.46003 0.46714 Eigenvalues --- 0.46878 0.46962 0.47575 0.47752 0.48101 Eigenvalues --- 0.48239 0.48853 0.49385 0.51680 0.52345 Eigenvalues --- 0.52982 0.54042 0.54800 0.56697 0.59594 Eigenvalues --- 0.62871 0.68299 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.47032577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79996775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.074713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976540 6.695300 2 9 0 -1.994933 10.815066 2.800230 3 9 0 2.386825 9.360411 -0.036206 4 8 0 1.081049 8.426426 4.479425 5 7 0 1.111860 11.203950 5.090592 6 7 0 2.122270 10.931479 5.941114 7 7 0 2.691566 12.622684 4.553007 8 7 0 -0.489686 7.380874 6.490436 9 7 0 3.765484 4.212482 11.970509 10 6 0 3.042664 11.807024 5.579363 11 6 0 1.468301 12.209224 4.271963 12 6 0 -0.110366 10.433906 5.116128 13 6 0 -0.055274 9.193677 4.184158 14 6 0 -1.352876 8.342777 4.378974 15 6 0 -1.366037 7.118860 3.456104 16 6 0 -1.475982 7.894146 5.808417 17 6 0 -2.183961 7.277337 8.050463 18 6 0 -0.864675 7.031819 7.769168 19 6 0 2.980418 4.692554 11.260196 20 6 0 0.122898 6.437261 8.679394 21 6 0 -0.115366 6.360405 10.059263 22 6 0 0.815477 5.786782 10.908720 23 6 0 2.015189 5.282252 10.387341 24 6 0 2.268710 5.360266 9.011656 25 6 0 1.328086 5.933252 8.170914 26 6 0 0.068880 9.646685 2.734785 27 6 0 1.185280 9.289560 1.978182 28 6 0 1.299772 9.720095 0.665689 29 6 0 0.335906 10.505882 0.054371 30 6 0 -0.782583 10.869142 0.796873 31 6 0 -0.895172 10.438615 2.108435 32 1 0 3.999943 11.861945 6.080464 33 1 0 0.813895 12.605653 3.508085 34 1 0 0.898238 7.980060 5.329389 35 1 0 -2.211525 8.977195 4.142401 36 1 0 -2.733959 7.069967 8.957250 37 1 0 -1.029253 6.767111 10.479600 38 1 0 0.623765 5.734290 11.974969 39 1 0 3.197110 4.969637 8.608941 40 1 0 1.518952 5.987363 7.104985 41 1 0 1.958259 8.675601 2.423277 42 1 0 0.459447 10.823640 -0.974775 43 1 0 -1.569418 11.482001 0.371150 44 1 0 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6.333735 9.519742 4.973229 5.919592 18 C 2.540648 6.346715 8.770316 4.068560 5.337428 19 C 8.183196 11.567640 12.237235 7.970462 9.162631 20 C 3.979691 7.629872 9.467410 4.744952 6.048047 21 C 4.695276 8.721831 10.824947 6.069139 7.046538 22 C 6.069271 9.946338 11.620299 6.955148 7.955135 23 C 6.759253 10.210649 11.199099 6.757361 7.996128 24 C 6.292592 9.301360 9.893377 5.599375 7.131739 25 C 4.977813 7.982406 8.956739 4.461394 6.108633 26 C 5.260833 2.372493 3.623977 2.357389 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670857 29 C 7.835310 3.614989 2.350868 4.945753 5.143240 30 C 6.922375 2.342254 3.607692 4.795954 4.705000 31 C 5.602072 1.352690 4.066142 3.684555 3.675211 32 H 7.998603 6.913351 6.802460 4.783938 3.123112 33 H 6.772236 3.405404 5.056451 4.298932 2.134920 34 H 4.097114 4.775389 5.736799 0.977293 3.239772 35 H 2.843510 2.286068 6.225145 3.355290 4.111252 36 H 2.447741 7.244365 10.599566 6.036985 6.843331 37 H 4.419136 8.734483 11.356803 6.573340 7.301460 38 H 6.765953 10.809612 12.669864 7.977461 8.806252 39 H 7.118197 9.739993 9.730058 5.786191 7.456119 40 H 4.921978 7.361047 7.945267 3.610313 5.606807 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112197 43 H 7.364058 2.554662 4.507654 5.765365 5.435044 44 H 4.146943 2.310669 6.149663 3.359328 2.072148 45 H 3.494185 3.840469 6.765642 2.719343 2.043445 46 H 4.204447 4.648768 5.471441 2.622217 5.176640 47 H 3.462237 4.386564 6.570011 3.939971 5.954553 48 H 4.608823 3.468108 4.877589 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430441 0.000000 9 N 9.175984 11.265174 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952201 0.000000 11 C 2.201448 1.321481 5.662888 11.335455 2.085588 12 C 2.431634 3.599816 3.369512 10.035481 3.470106 13 C 3.293713 4.408998 2.965449 10.001888 4.286420 14 C 4.606332 5.891129 2.475606 10.044320 5.723872 15 C 5.734075 6.925273 3.169197 10.357347 6.776706 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028742 8.035901 2.305422 7.756030 7.344523 18 C 5.241276 7.365346 1.377538 6.858447 6.547147 19 C 8.243375 10.390225 6.482229 1.162473 9.104473 20 C 5.629712 7.866675 2.461138 5.389760 6.853436 21 C 6.546822 8.798515 3.730683 4.829849 7.727116 22 C 7.269988 9.520733 4.875019 3.508328 8.343005 23 C 7.189866 9.401005 5.085713 2.591209 8.169762 24 C 6.363025 8.532355 4.248312 3.508925 7.344409 25 C 5.530371 7.726373 2.867737 4.831033 6.645082 26 C 4.018414 4.363597 4.421630 11.335522 4.647803 27 C 4.390749 4.473068 5.177743 11.501338 4.770325 28 C 5.474858 5.047114 6.527005 12.814542 5.615793 29 C 6.166520 5.501610 7.202098 13.905511 6.288485 30 C 5.908068 5.408619 6.683597 13.778468 6.195510 31 C 4.902785 4.859092 5.358744 12.559736 5.424614 32 H 2.100201 2.150279 6.356481 9.657219 1.081898 33 H 3.230222 2.148906 6.155653 12.278837 3.145697 34 H 3.253204 5.037137 1.906145 8.155993 4.393940 35 H 5.082949 6.123601 3.320578 10.941042 6.138346 36 H 6.898646 8.925601 3.349417 7.712828 8.198732 37 H 6.918954 9.124513 4.072010 5.633689 8.123643 38 H 8.103314 10.334955 5.833619 3.490891 9.145106 39 H 6.619376 8.676134 4.888210 3.492345 7.480111 40 H 5.114966 7.205214 2.520748 5.645390 6.206262 41 H 4.182232 4.544552 4.920420 10.692761 4.576311 42 H 7.113798 6.226980 8.275438 14.906967 7.113140 43 H 6.704934 6.078246 7.445182 14.691911 6.964368 44 H 3.259529 3.955645 4.080142 10.965257 4.116267 45 H 2.520535 4.186044 2.760342 9.209014 3.749201 46 H 5.634720 6.959099 2.985595 9.629338 6.662571 47 H 6.634062 7.914752 3.468627 10.539999 7.738552 48 H 6.076983 6.932219 4.175833 11.318499 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379721 1.552344 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206913 4.782682 4.811650 3.912250 4.669288 18 C 6.669239 4.379703 4.263925 3.667474 4.342978 19 C 10.374113 8.959109 8.918847 8.913629 9.256483 20 C 7.385872 5.359519 5.276051 4.929758 5.473962 21 C 8.379112 6.405312 6.522875 6.142224 6.763219 22 C 9.258536 7.483787 7.588469 7.339785 7.878763 23 C 9.256342 7.670933 7.620075 7.537317 7.927664 24 C 8.367411 6.824732 6.587919 6.593406 6.867910 25 C 7.389811 5.626433 5.332755 5.231843 5.558183 26 C 3.299681 2.514486 1.523586 2.534743 2.994860 27 C 3.723703 3.582587 2.532686 3.619728 3.661339 28 C 4.385131 4.722756 3.806953 4.766763 4.653963 29 C 4.687405 5.081901 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848359 4.420317 4.634279 31 C 3.660862 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211565 6.628143 7.627441 33 H 1.081163 2.855967 3.585263 4.860603 5.904211 34 H 4.396470 2.661601 1.921875 2.470296 3.062319 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125446 5.740518 5.870937 4.948540 5.668881 37 H 8.624914 6.561751 6.816850 6.309128 7.040358 38 H 10.098233 8.346798 8.551327 8.271062 8.857054 39 H 8.614510 7.279930 6.928147 7.069163 7.210631 40 H 6.836676 5.136339 4.614095 4.607223 4.787252 41 H 4.017983 3.823911 2.724596 3.859940 3.813281 42 H 5.519590 6.129900 5.434732 6.172667 6.057266 43 H 4.997293 5.073673 4.697669 5.095515 5.347458 44 H 2.719164 1.091206 2.188448 2.810280 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068397 4.220115 2.782950 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401804 26 C 3.860726 6.240636 5.749266 10.281201 6.755864 27 C 4.868284 7.230036 6.544862 10.512409 7.360061 28 C 6.122626 8.522813 7.897536 11.846700 8.739651 29 C 6.573671 8.983914 8.545677 12.898013 9.538872 30 C 5.869155 8.214590 7.958937 12.719730 9.088212 31 C 4.527862 6.852909 6.606898 11.480076 7.760465 32 H 6.767806 7.946081 7.060195 8.903326 7.156334 33 H 5.721308 7.616515 7.214018 11.287435 8.078922 34 H 2.423586 4.171093 3.155874 7.093493 3.768808 35 H 2.118874 4.261834 4.330350 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685834 4.591099 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893309 42 H 7.638031 10.050811 9.622252 13.915459 10.609268 43 H 6.515006 8.776601 8.662070 13.615026 9.866117 44 H 3.376878 5.133304 5.001512 9.872610 6.121870 45 H 2.554099 3.920874 3.531980 8.118952 4.475592 46 H 2.763860 4.791780 4.182568 8.565571 5.078204 47 H 2.689353 4.480411 4.393034 9.430170 5.579023 48 H 3.434340 5.703708 5.399251 10.233846 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070252 9.022085 7.912759 6.702737 27 C 8.693417 9.600037 9.352070 8.129140 7.045220 28 C 10.076178 10.982949 10.710593 9.465839 8.406509 29 C 10.839118 11.845538 11.699426 10.509332 9.368652 30 C 10.323069 11.429507 11.446307 10.350882 9.121098 31 C 8.969703 10.100044 10.178339 9.135330 7.873680 32 H 7.939367 8.388116 8.110536 7.338998 6.830681 33 H 9.098604 10.063121 10.119263 9.214197 8.156428 34 H 5.101214 5.995519 5.840259 4.722352 3.528238 35 H 6.800789 8.069978 8.397439 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036258 8.657042 7.382043 6.399447 42 H 11.916412 12.911783 12.736758 11.526087 10.407404 43 H 11.054617 12.213256 12.313017 11.263446 10.001024 44 H 7.088681 8.245772 8.555154 7.777021 6.541172 45 H 5.419224 6.517936 6.812308 6.091323 4.901671 46 H 6.433295 7.420280 7.299584 6.144512 4.914672 47 H 6.774068 7.930402 8.086423 7.124052 5.812611 48 H 7.826019 8.928286 8.927716 7.816120 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617312 5.600733 6.418585 7.181773 7.195453 33 H 3.147782 3.670832 4.079429 4.070092 3.593728 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294824 8.306287 9.593964 10.024512 9.210502 37 H 8.335467 9.140077 10.509868 11.159188 10.518684 38 H 10.049664 10.625017 12.010139 12.843349 12.381210 39 H 8.134268 8.165547 9.447857 10.583816 10.567428 40 H 5.881496 6.107369 7.446198 8.457410 8.301874 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321366 3.651476 4.732556 5.438115 5.221126 47 H 4.004045 4.723083 5.635244 5.956358 5.402243 48 H 2.662850 3.187452 3.923816 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025308 4.971959 0.000000 35 H 2.829409 7.117599 4.766680 3.474743 0.000000 36 H 7.850809 8.751251 8.539584 5.213684 5.205116 37 H 9.141900 8.402533 9.278351 5.631265 6.814861 38 H 11.035686 9.148329 10.905958 7.020154 8.938928 39 H 9.429373 7.385231 9.487212 5.010282 8.078603 40 H 7.113871 6.458768 7.565485 2.740232 5.624274 41 H 3.368889 5.262725 4.234583 3.170632 4.520337 42 H 3.389604 7.961757 4.837069 6.929716 6.060441 43 H 2.135748 7.984887 4.096723 6.552637 4.572602 44 H 2.806357 5.153964 2.677125 3.641733 2.557116 45 H 4.104363 4.598882 3.786522 2.554962 3.024760 46 H 4.246113 7.405609 6.244745 2.639685 3.062175 47 H 4.424437 8.587072 6.821996 3.871228 2.512315 48 H 3.062603 7.870492 5.725144 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801812 10.083006 7.316513 5.416457 42 H 11.087517 12.242319 13.914897 11.559055 9.476004 43 H 9.723339 11.167038 13.133730 11.532211 9.223536 44 H 6.023980 7.103703 9.055118 8.290404 6.096588 45 H 4.826027 5.525802 7.338632 6.660692 4.587124 46 H 5.803187 6.868353 8.444978 6.372323 4.036975 47 H 5.371113 6.958255 8.858592 7.544024 5.157544 48 H 6.700438 8.105764 9.917405 8.081610 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490529 6.393292 6.056411 4.762142 4.403924 47 H 4.891525 6.870336 5.982151 4.904014 4.822615 48 H 3.550591 5.129145 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616463935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000055 -0.000004 -0.000002 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2841 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 90. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1329 708. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000106 0.000000573 0.000000217 2 9 0.000000306 0.000001043 0.000000642 3 9 -0.000000306 0.000000498 -0.000000043 4 8 -0.000000135 -0.000000035 -0.000000055 5 7 0.000000525 -0.000000042 0.000000322 6 7 0.000000756 -0.000000615 0.000000440 7 7 0.000000796 -0.000000494 0.000000541 8 7 -0.000000206 0.000000110 -0.000000332 9 7 -0.000000441 -0.000002046 -0.000001102 10 6 0.000000792 -0.000000599 0.000000256 11 6 0.000000976 0.000000044 0.000000507 12 6 0.000000364 0.000000073 0.000000405 13 6 0.000000062 0.000000291 0.000000180 14 6 -0.000000176 0.000000522 0.000000184 15 6 -0.000000528 0.000000805 -0.000000123 16 6 -0.000000090 0.000000477 0.000000029 17 6 -0.000000166 0.000000220 0.000000059 18 6 -0.000000210 -0.000000197 -0.000000071 19 6 -0.000000581 -0.000001580 -0.000001108 20 6 -0.000000182 -0.000000555 -0.000000367 21 6 -0.000000076 -0.000000740 -0.000000226 22 6 -0.000000055 -0.000001189 -0.000000610 23 6 -0.000000254 -0.000001367 -0.000000685 24 6 -0.000000438 -0.000001101 -0.000000579 25 6 -0.000000283 -0.000000767 -0.000000586 26 6 0.000000025 0.000000569 0.000000220 27 6 -0.000000142 0.000000441 0.000000066 28 6 -0.000000156 0.000000639 0.000000132 29 6 -0.000000026 0.000000974 0.000000345 30 6 0.000000132 0.000001123 0.000000534 31 6 0.000000191 0.000000911 0.000000480 32 1 0.000000842 -0.000001018 0.000000273 33 1 0.000000833 0.000000210 0.000000720 34 1 -0.000000171 -0.000000055 -0.000000195 35 1 0.000000004 0.000000854 0.000000321 36 1 -0.000000043 0.000000092 0.000000045 37 1 -0.000000003 -0.000000600 -0.000000198 38 1 -0.000000107 -0.000001276 -0.000000573 39 1 -0.000000595 -0.000001248 -0.000000931 40 1 -0.000000461 -0.000000565 -0.000000595 41 1 -0.000000249 0.000000171 -0.000000124 42 1 -0.000000041 0.000001141 0.000000405 43 1 0.000000242 0.000001391 0.000000712 44 1 0.000000590 0.000000440 0.000000583 45 1 0.000000450 0.000000017 0.000000359 46 1 -0.000000671 0.000000533 -0.000000299 47 1 -0.000000649 0.000000973 -0.000000128 48 1 -0.000000552 0.000000950 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000047 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= -2.68D-11 DEPred=-1.07D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00176 0.00299 0.00323 0.00418 0.00676 Eigenvalues --- 0.00802 0.00956 0.01126 0.01365 0.01632 Eigenvalues --- 0.01805 0.01910 0.02045 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02224 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02297 0.02421 Eigenvalues --- 0.02498 0.02512 0.03247 0.04629 0.04678 Eigenvalues --- 0.04916 0.05128 0.05446 0.05553 0.05598 Eigenvalues --- 0.05766 0.05933 0.06692 0.06878 0.07231 Eigenvalues --- 0.07443 0.08549 0.08589 0.09777 0.12717 Eigenvalues --- 0.15012 0.15552 0.15758 0.15856 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16017 0.16061 0.16158 0.16833 0.18275 Eigenvalues --- 0.18935 0.19485 0.20755 0.22008 0.22128 Eigenvalues --- 0.22413 0.22903 0.23283 0.23387 0.23973 Eigenvalues --- 0.24442 0.24675 0.24889 0.24947 0.25032 Eigenvalues --- 0.25187 0.25257 0.25795 0.25952 0.27553 Eigenvalues --- 0.27781 0.29452 0.29795 0.30657 0.31517 Eigenvalues --- 0.32845 0.33700 0.34451 0.34511 0.34554 Eigenvalues --- 0.34674 0.34779 0.34826 0.35324 0.35381 Eigenvalues --- 0.35419 0.35480 0.35490 0.35503 0.35565 Eigenvalues --- 0.35756 0.35870 0.35973 0.36560 0.36880 Eigenvalues --- 0.40268 0.40361 0.40940 0.41874 0.42444 Eigenvalues --- 0.43007 0.44464 0.45511 0.46032 0.46724 Eigenvalues --- 0.46885 0.46961 0.47573 0.47753 0.48102 Eigenvalues --- 0.48265 0.48879 0.49300 0.51625 0.52378 Eigenvalues --- 0.52960 0.54028 0.54773 0.56684 0.59597 Eigenvalues --- 0.62876 0.68293 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.47002642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75978819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 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0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.982082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964474 7.976577 6.695319 2 9 0 -1.994934 10.815061 2.800222 3 9 0 2.386822 9.360389 -0.036208 4 8 0 1.081052 8.426441 4.479433 5 7 0 1.111861 11.203968 5.090578 6 7 0 2.122267 10.931510 5.941111 7 7 0 2.691571 12.622693 4.552981 8 7 0 -0.489683 7.380887 6.490447 9 7 0 3.765471 4.212430 11.970497 10 6 0 3.042662 11.807050 5.579352 11 6 0 1.468309 12.209228 4.271935 12 6 0 -0.110365 10.433924 5.116121 13 6 0 -0.055272 9.193688 4.184161 14 6 0 -1.352872 8.342788 4.378985 15 6 0 -1.366032 7.118864 3.456124 16 6 0 -1.475976 7.894167 5.808431 17 6 0 -2.183954 7.277366 8.050479 18 6 0 -0.864671 7.031833 7.769180 19 6 0 2.980408 4.692515 11.260188 20 6 0 0.122898 6.437262 8.679402 21 6 0 -0.115390 6.360345 10.059263 22 6 0 0.815450 5.786708 10.908714 23 6 0 2.015183 5.282226 10.387339 24 6 0 2.268728 5.360300 9.011661 25 6 0 1.328107 5.933298 8.170925 26 6 0 0.068881 9.646684 2.734784 27 6 0 1.185280 9.289554 1.978183 28 6 0 1.299768 9.720077 0.665685 29 6 0 0.335900 10.505857 0.054362 30 6 0 -0.782588 10.869122 0.796862 31 6 0 -0.895174 10.438607 2.108428 32 1 0 3.999938 11.861979 6.080459 33 1 0 0.813908 12.605645 3.508046 34 1 0 0.898240 7.980077 5.329397 35 1 0 -2.211522 8.977202 4.142408 36 1 0 -2.733952 7.070005 8.957268 37 1 0 -1.029295 6.767009 10.479600 38 1 0 0.623718 5.734168 11.974958 39 1 0 3.197144 4.969709 8.608948 40 1 0 1.518992 5.987455 7.105002 41 1 0 1.958261 8.675600 2.423282 42 1 0 0.459439 10.823606 -0.974787 43 1 0 -1.569425 11.481975 0.371134 44 1 0 -0.941492 11.084461 4.839063 45 1 0 -0.251446 10.109617 6.148622 46 1 0 -0.485082 6.498894 3.638117 47 1 0 -2.260438 6.516997 3.635729 48 1 0 -1.365583 7.427191 2.407778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710037 5.418597 0.000000 4 O 4.634523 4.241102 4.792526 0.000000 5 N 5.441301 3.879325 5.595377 2.844134 0.000000 6 N 5.930884 5.179777 6.186013 3.081557 1.348539 7 N 7.626719 5.320059 5.638808 4.495298 2.190268 8 N 2.553705 5.260903 7.402022 2.757639 4.374989 9 N 9.342829 12.683491 13.136328 9.004445 10.161522 10 C 7.211351 5.838235 6.160421 4.060326 2.081009 11 C 6.590727 4.012940 5.245917 3.808214 1.344537 12 C 4.083915 3.010026 5.825368 2.419676 1.444803 13 C 4.031219 2.882088 4.878845 1.402528 2.494999 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712556 3.806258 5.595063 2.957219 5.049700 16 C 1.734643 4.224957 7.157570 2.930519 4.262276 17 C 1.713058 6.333737 9.519742 4.973229 5.919596 18 C 2.540648 6.346720 8.770317 4.068563 5.337443 19 C 8.183197 11.567655 12.237236 7.970470 9.162673 20 C 3.979691 7.629882 9.467411 4.744958 6.048073 21 C 4.695275 8.721862 10.824965 6.069162 7.046606 22 C 6.069271 9.946369 11.620315 6.955170 7.955204 23 C 6.759254 10.210664 11.199101 6.757369 7.996167 24 C 6.292595 9.301356 9.893361 5.599365 7.131738 25 C 4.977816 7.982397 8.956721 4.461380 6.108621 26 C 5.260830 2.372492 3.623977 2.357390 3.010434 27 C 6.418391 3.621696 2.346591 2.648034 3.654775 28 C 7.588151 4.075574 1.343024 4.033114 4.670859 29 C 7.835307 3.614989 2.350868 4.945754 5.143244 30 C 6.922372 2.342254 3.607692 4.795954 4.705004 31 C 5.602068 1.352690 4.066142 3.684555 3.675213 32 H 7.998589 6.913356 6.802478 4.783941 3.123112 33 H 6.772233 3.405407 5.056430 4.298918 2.134920 34 H 4.097110 4.775387 5.736798 0.977292 3.239775 35 H 2.843509 2.286066 6.225145 3.355290 4.111252 36 H 2.447739 7.244365 10.599566 6.036984 6.843334 37 H 4.419135 8.734532 11.356835 6.573377 7.301555 38 H 6.765952 10.809653 12.669890 7.977492 8.806343 39 H 7.118200 9.739976 9.730027 5.786168 7.456093 40 H 4.921983 7.361019 7.945231 3.610271 5.606752 41 H 6.555322 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595523 5.990102 6.112200 43 H 7.364054 2.554662 4.507654 5.765366 5.435047 44 H 4.146937 2.310669 6.149664 3.359328 2.072149 45 H 3.494175 3.840468 6.765643 2.719343 2.043445 46 H 4.204452 4.648766 5.471439 2.622218 5.176639 47 H 3.462244 4.386561 6.570009 3.939971 5.954552 48 H 4.608827 3.468106 4.877588 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441956 6.430450 0.000000 9 N 9.176036 11.265226 7.627345 0.000000 10 C 1.320821 1.357194 5.735720 9.952258 0.000000 11 C 2.201448 1.321481 5.662897 11.335501 2.085588 12 C 2.431634 3.599816 3.369525 10.035515 3.470106 13 C 3.293717 4.408997 2.965454 10.001901 4.286422 14 C 4.606334 5.891127 2.475606 10.044319 5.723873 15 C 5.734079 6.925271 3.169190 10.357328 6.776708 16 C 4.710669 6.426784 1.304369 8.888139 5.981741 17 C 6.028742 8.035904 2.305422 7.756032 7.344524 18 C 5.241289 7.365359 1.377538 6.858448 6.547159 19 C 8.243424 10.390273 6.482230 1.162473 9.104526 20 C 5.629740 7.866701 2.461139 5.389761 6.853463 21 C 6.546894 8.798589 3.730690 4.829848 7.727192 22 C 7.270064 9.520812 4.875024 3.508327 8.343087 23 C 7.189910 9.401047 5.085714 2.591209 8.169809 24 C 6.363026 8.532349 4.248308 3.508925 7.344406 25 C 5.530359 7.726354 2.867730 4.831033 6.645066 26 C 4.018421 4.363597 4.421633 11.335532 4.647809 27 C 4.390759 4.473065 5.177745 11.501344 4.770333 28 C 5.474869 5.047114 6.527006 12.814548 5.615804 29 C 6.166531 5.501614 7.202099 13.905519 6.288496 30 C 5.908077 5.408624 6.683599 13.778480 6.195519 31 C 4.902791 4.859096 5.358747 12.559749 5.424620 32 H 2.100200 2.150279 6.356491 9.657283 1.081898 33 H 3.230222 2.148906 6.155661 12.278878 3.145697 34 H 3.253213 5.037137 1.906147 8.156003 4.393945 35 H 5.082950 6.123601 3.320579 10.941046 6.138347 36 H 6.898643 8.925603 3.349417 7.712832 8.198731 37 H 6.919053 9.124620 4.072022 5.633687 8.123748 38 H 8.103414 10.335064 5.833627 3.490891 9.145215 39 H 6.619350 8.676096 4.888202 3.492345 7.480077 40 H 5.114906 7.205147 2.520735 5.645390 6.206196 41 H 4.182242 4.544546 4.920421 10.692765 4.576318 42 H 7.113810 6.226986 8.275438 14.906974 7.113153 43 H 6.704942 6.078254 7.445184 14.691924 6.964378 44 H 3.259527 3.955647 4.080155 10.965293 4.116266 45 H 2.520532 4.186045 2.760357 9.209053 3.749199 46 H 5.634725 6.959095 2.985585 9.629313 6.662574 47 H 6.634065 7.914750 3.468616 10.539970 7.738553 48 H 6.076988 6.932217 4.175827 11.318480 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503240 2.479220 17 C 7.206919 4.782687 4.811652 3.912249 4.669285 18 C 6.669253 4.379718 4.263930 3.667474 4.342970 19 C 10.374155 8.959142 8.918860 8.913628 9.256464 20 C 7.385897 5.359542 5.276061 4.929758 5.473950 21 C 8.379182 6.405367 6.522904 6.142232 6.763203 22 C 9.258608 7.483842 7.588497 7.339791 7.878744 23 C 9.256381 7.670964 7.620087 7.537317 7.927648 24 C 8.367406 6.824733 6.587913 6.593399 6.867898 25 C 7.389795 5.626426 5.332744 5.231835 5.558174 26 C 3.299676 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722757 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121834 5.093160 30 C 4.351844 4.392866 3.848358 4.420315 4.634276 31 C 3.660862 3.108402 2.562016 3.123680 3.613681 32 H 3.130574 4.456891 5.211569 6.628144 7.627445 33 H 1.081163 2.855968 3.585255 4.860598 5.904202 34 H 4.396467 2.661605 1.921875 2.470293 3.062314 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125451 5.740521 5.870938 4.948539 5.668878 37 H 8.625015 6.561830 6.816894 6.309143 7.040342 38 H 10.098331 8.346870 8.551364 8.271071 8.857032 39 H 8.614476 7.279912 6.928128 7.069152 7.210621 40 H 6.836614 5.136297 4.614060 4.607208 4.787250 41 H 4.017971 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129901 5.434732 6.172666 6.057263 43 H 4.997296 5.073674 4.697669 5.095513 5.347455 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068391 4.220115 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511155 2.170166 1.092915 48 H 5.862925 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719468 3.025739 2.501360 3.715891 1.402396 22 C 5.975358 4.403180 3.772243 2.451089 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942205 3.762442 2.451183 2.423804 25 C 4.158036 3.762393 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749270 10.281211 6.755871 27 C 4.868284 7.230036 6.544864 10.512415 7.360065 28 C 6.122625 8.522813 7.897537 11.846705 8.739654 29 C 6.573669 8.983914 8.545679 12.898020 9.538876 30 C 5.869154 8.214591 7.958941 12.719741 9.088218 31 C 4.527861 6.852910 6.606902 11.480088 7.760472 32 H 6.767804 7.946079 7.060206 8.903384 7.156360 33 H 5.721307 7.616523 7.214032 11.287473 8.078945 34 H 2.423583 4.171092 3.155877 7.093502 3.768814 35 H 2.118874 4.261834 4.330352 9.796810 5.699573 36 H 3.489545 1.080631 2.215225 6.603772 2.939246 37 H 4.825954 2.737577 2.728298 4.581546 2.162637 38 H 6.862971 5.066163 4.646268 2.673935 3.406736 39 H 6.183317 5.881614 4.632053 2.674487 3.407296 40 H 3.779746 4.033560 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746828 6.893312 42 H 7.638029 10.050810 9.622254 13.915466 10.609271 43 H 6.515005 8.776601 8.662074 13.615038 9.866124 44 H 3.376880 5.133311 5.001528 9.872645 6.121894 45 H 2.554099 3.920879 3.531998 8.118989 4.475620 46 H 2.763860 4.791777 4.182558 8.565547 5.078187 47 H 2.689352 4.480406 4.393022 9.430143 5.579004 48 H 3.434340 5.703705 5.399245 10.233829 6.521410 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030067 9.070277 9.022094 7.912750 6.702724 27 C 8.693438 9.600057 9.352076 8.129128 7.045205 28 C 10.076199 10.982969 10.710597 9.465826 8.406493 29 C 10.839142 11.845561 11.699433 10.509320 9.368637 30 C 10.323095 11.429532 11.446317 10.350873 9.121085 31 C 8.969731 10.100071 10.178350 9.135322 7.873669 32 H 7.939445 8.388202 8.110586 7.338996 6.830665 33 H 9.098671 10.063190 10.119298 9.214190 8.156411 34 H 5.101236 5.995540 5.840268 4.722344 3.528224 35 H 6.800801 8.069989 8.397443 7.540839 6.166302 36 H 2.928289 4.248911 5.272147 5.287046 4.290776 37 H 1.085026 2.132654 3.388501 3.874355 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244310 9.036276 8.657045 7.382029 6.399431 42 H 11.916434 12.911804 12.736763 11.526075 10.407389 43 H 11.054644 12.213283 12.313028 11.263438 10.001012 44 H 7.088738 8.245829 8.555186 7.777024 6.541166 45 H 5.419286 6.517997 6.812344 6.091328 4.901667 46 H 6.433272 7.420254 7.299561 6.144497 4.914662 47 H 6.774037 7.930368 8.086398 7.124040 5.812604 48 H 7.826006 8.928270 8.927701 7.816107 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617320 5.600745 6.418601 7.181789 7.195465 33 H 3.147769 3.670811 4.079409 4.070078 3.593721 34 H 3.193343 3.609399 4.993900 5.875525 5.631664 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294824 8.306287 9.593963 10.024511 9.210502 37 H 8.335508 9.140113 10.509904 11.159227 10.518727 38 H 10.049699 10.625048 12.010169 12.843382 12.381247 39 H 8.134245 8.165520 9.447829 10.583790 10.567404 40 H 5.881461 6.107331 7.446162 8.457375 8.301841 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711446 6.135307 5.431418 46 H 3.321365 3.651475 4.732554 5.438112 5.221124 47 H 4.004044 4.723082 5.635242 5.956355 5.402240 48 H 2.662849 3.187452 3.923814 4.232233 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431179 5.025315 4.971953 0.000000 35 H 2.829408 7.117599 4.766680 3.474741 0.000000 36 H 7.850809 8.751247 8.539592 5.213684 5.205115 37 H 9.141945 8.402639 9.278450 5.631298 6.814883 38 H 11.035724 9.148445 10.906052 7.020181 8.938943 39 H 9.429352 7.385196 9.487178 5.010263 8.078593 40 H 7.113839 6.458701 7.565426 2.740191 5.624259 41 H 3.368889 5.262737 4.234561 3.170631 4.520337 42 H 3.389604 7.961774 4.837056 6.929715 6.060439 43 H 2.135748 7.984898 4.096721 6.552636 4.572601 44 H 2.806358 5.153962 2.677132 3.641736 2.557116 45 H 4.104363 4.598879 3.786525 2.554966 3.024758 46 H 4.246112 7.405614 6.244733 2.639680 3.062175 47 H 4.424434 8.587075 6.821989 3.871222 2.512315 48 H 3.062601 7.870498 5.725133 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707957 2.456686 0.000000 39 H 6.301625 4.959074 4.305455 0.000000 40 H 4.763438 4.299929 4.958038 2.472622 0.000000 41 H 8.202913 8.801845 10.083032 7.316484 5.416418 42 H 11.087515 12.242357 13.914930 11.559028 9.475970 43 H 9.723338 11.167082 13.133769 11.532189 9.223505 44 H 6.023984 7.103785 9.055192 8.290388 6.096551 45 H 4.826031 5.525889 7.338709 6.660679 4.587084 46 H 5.803185 6.868329 8.444949 6.372312 4.036975 47 H 5.371110 6.958218 8.858551 7.544019 5.157554 48 H 6.700435 8.105753 9.917387 8.081597 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562606 7.194311 6.082747 1.772408 0.000000 46 H 3.490529 6.393289 6.056408 4.762143 4.403924 47 H 4.891525 6.870333 5.982147 4.904015 4.822614 48 H 3.550592 5.129141 4.542108 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9609438190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000067 0.000001 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2380 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3099. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000199 0.000000568 0.000000238 2 9 0.000000332 0.000001059 0.000000608 3 9 -0.000000293 0.000000506 -0.000000057 4 8 -0.000000043 0.000000029 -0.000000323 5 7 0.000000696 -0.000000196 0.000000443 6 7 0.000000539 -0.000000355 0.000000234 7 7 0.000001052 -0.000000304 0.000000435 8 7 -0.000000229 -0.000000033 0.000000066 9 7 -0.000000451 -0.000002012 -0.000001115 10 6 0.000000783 -0.000000901 0.000000395 11 6 0.000000582 -0.000000160 0.000000762 12 6 0.000000601 0.000000144 0.000000322 13 6 0.000000062 0.000000528 0.000000139 14 6 -0.000000110 0.000000620 0.000000055 15 6 -0.000000536 0.000000745 -0.000000054 16 6 -0.000000070 0.000000256 0.000000080 17 6 0.000000072 0.000000147 -0.000000138 18 6 -0.000000096 -0.000000168 -0.000000112 19 6 -0.000000260 -0.000001801 -0.000000822 20 6 -0.000000246 -0.000000484 -0.000000368 21 6 -0.000000149 -0.000000715 -0.000000554 22 6 -0.000000136 -0.000001075 -0.000000529 23 6 -0.000000423 -0.000001259 -0.000000735 24 6 -0.000000500 -0.000001129 -0.000000906 25 6 -0.000000451 -0.000000706 -0.000000519 26 6 0.000000027 0.000000524 0.000000251 27 6 -0.000000084 0.000000400 0.000000015 28 6 -0.000000231 0.000000642 0.000000189 29 6 0.000000016 0.000000998 0.000000356 30 6 0.000000168 0.000001113 0.000000517 31 6 0.000000044 0.000000962 0.000000445 32 1 0.000000915 -0.000000989 0.000000253 33 1 0.000000791 0.000000290 0.000000673 34 1 -0.000000197 -0.000000215 0.000000083 35 1 -0.000000024 0.000000913 0.000000320 36 1 0.000000020 0.000000133 0.000000007 37 1 0.000000075 -0.000000557 -0.000000189 38 1 -0.000000047 -0.000001240 -0.000000507 39 1 -0.000000569 -0.000001298 -0.000000892 40 1 -0.000000489 -0.000000623 -0.000000552 41 1 -0.000000251 0.000000150 -0.000000123 42 1 -0.000000037 0.000001139 0.000000422 43 1 0.000000249 0.000001397 0.000000725 44 1 0.000000558 0.000000418 0.000000558 45 1 0.000000450 0.000000045 0.000000359 46 1 -0.000000663 0.000000546 -0.000000288 47 1 -0.000000692 0.000000946 -0.000000128 48 1 -0.000000558 0.000001003 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000056 Search for a local minimum. Step number 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= -5.00D-12 DEPred=-1.98D-11 R= 2.52D-01 Trust test= 2.52D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00181 0.00293 0.00323 0.00415 0.00664 Eigenvalues --- 0.00807 0.00957 0.01139 0.01360 0.01633 Eigenvalues --- 0.01806 0.01915 0.02049 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02184 0.02193 Eigenvalues --- 0.02197 0.02210 0.02219 0.02224 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02296 0.02421 Eigenvalues --- 0.02497 0.02520 0.03247 0.04627 0.04676 Eigenvalues --- 0.04954 0.05133 0.05444 0.05552 0.05597 Eigenvalues --- 0.05808 0.05938 0.06694 0.06871 0.07235 Eigenvalues --- 0.07441 0.08567 0.08595 0.09782 0.12710 Eigenvalues --- 0.14953 0.15554 0.15760 0.15881 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16017 0.16063 0.16156 0.16828 0.18327 Eigenvalues --- 0.18942 0.19480 0.20707 0.22016 0.22173 Eigenvalues --- 0.22436 0.22904 0.23278 0.23388 0.23967 Eigenvalues --- 0.24469 0.24680 0.24891 0.24943 0.25031 Eigenvalues --- 0.25170 0.25257 0.25794 0.25979 0.27533 Eigenvalues --- 0.27764 0.29446 0.29786 0.30657 0.31501 Eigenvalues --- 0.32809 0.33688 0.34454 0.34510 0.34552 Eigenvalues --- 0.34673 0.34780 0.34822 0.35325 0.35385 Eigenvalues --- 0.35419 0.35480 0.35488 0.35501 0.35566 Eigenvalues --- 0.35753 0.35872 0.35976 0.36554 0.36879 Eigenvalues --- 0.40259 0.40371 0.40969 0.41876 0.42441 Eigenvalues --- 0.43001 0.44500 0.45513 0.45999 0.46716 Eigenvalues --- 0.46890 0.46962 0.47571 0.47763 0.48102 Eigenvalues --- 0.48282 0.48849 0.49396 0.51664 0.52313 Eigenvalues --- 0.52963 0.54029 0.54733 0.56653 0.59596 Eigenvalues --- 0.62832 0.68292 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.76282244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80517334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.276770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976543 6.695301 2 9 0 -1.994933 10.815064 2.800229 3 9 0 2.386827 9.360413 -0.036205 4 8 0 1.081050 8.426426 4.479425 5 7 0 1.111858 11.203951 5.090591 6 7 0 2.122270 10.931480 5.941112 7 7 0 2.691561 12.622689 4.553007 8 7 0 -0.489685 7.380873 6.490436 9 7 0 3.765482 4.212476 11.970509 10 6 0 3.042662 11.807028 5.579361 11 6 0 1.468297 12.209227 4.271964 12 6 0 -0.110366 10.433906 5.116128 13 6 0 -0.055273 9.193677 4.184158 14 6 0 -1.352875 8.342776 4.378974 15 6 0 -1.366035 7.118859 3.456104 16 6 0 -1.475981 7.894146 5.808417 17 6 0 -2.183959 7.277340 8.050464 18 6 0 -0.864674 7.031819 7.769168 19 6 0 2.980416 4.692550 11.260196 20 6 0 0.122899 6.437261 8.679395 21 6 0 -0.115364 6.360409 10.059264 22 6 0 0.815478 5.786785 10.908721 23 6 0 2.015188 5.282250 10.387342 24 6 0 2.268707 5.360259 9.011656 25 6 0 1.328085 5.933247 8.170914 26 6 0 0.068881 9.646685 2.734785 27 6 0 1.185281 9.289561 1.978182 28 6 0 1.299773 9.720096 0.665689 29 6 0 0.335906 10.505882 0.054371 30 6 0 -0.782583 10.869142 0.796873 31 6 0 -0.895171 10.438615 2.108434 32 1 0 3.999942 11.861949 6.080461 33 1 0 0.813889 12.605657 3.508088 34 1 0 0.898238 7.980060 5.329389 35 1 0 -2.211524 8.977193 4.142400 36 1 0 -2.733957 7.069971 8.957252 37 1 0 -1.029249 6.767118 10.479601 38 1 0 0.623768 5.734296 11.974971 39 1 0 3.197105 4.969626 8.608941 40 1 0 1.518949 5.987354 7.104985 41 1 0 1.958261 8.675602 2.423278 42 1 0 0.459448 10.823641 -0.974775 43 1 0 -1.569418 11.481999 0.371149 44 1 0 -0.941494 11.084444 4.839075 45 1 0 -0.251447 10.109591 6.148627 46 1 0 -0.485085 6.498887 3.638094 47 1 0 -2.260442 6.516992 3.635703 48 1 0 -1.365584 7.427194 2.407761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441306 3.879322 5.595375 2.844137 0.000000 6 N 5.930894 5.179774 6.185997 3.081552 1.348539 7 N 7.626725 5.320053 5.638810 4.495307 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374978 9 N 9.342828 12.683477 13.136329 9.004438 10.161482 10 C 7.211361 5.838230 6.160408 4.060326 2.081009 11 C 6.590729 4.012936 5.245928 3.808226 1.344537 12 C 4.083920 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712553 3.806261 5.595066 2.957219 5.049701 16 C 1.734644 4.224958 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770317 4.068560 5.337428 19 C 8.183196 11.567641 12.237237 7.970463 9.162635 20 C 3.979691 7.629873 9.467411 4.744953 6.048048 21 C 4.695276 8.721830 10.824947 6.069138 7.046537 22 C 6.069271 9.946338 11.620299 6.955148 7.955135 23 C 6.759253 10.210650 11.199101 6.757362 7.996132 24 C 6.292592 9.301362 9.893380 5.599378 7.131745 25 C 4.977813 7.982408 8.956741 4.461397 6.108639 26 C 5.260832 2.372493 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945753 5.143240 30 C 6.922374 2.342254 3.607692 4.795954 4.705000 31 C 5.602070 1.352690 4.066142 3.684555 3.675210 32 H 7.998601 6.913350 6.802457 4.783938 3.123112 33 H 6.772232 3.405403 5.056457 4.298935 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239773 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244363 10.599567 6.036984 6.843329 37 H 4.419136 8.734481 11.356801 6.573338 7.301456 38 H 6.765953 10.809611 12.669864 7.977461 8.806250 39 H 7.118197 9.739997 9.730062 5.786196 7.456128 40 H 4.921978 7.361051 7.945271 3.610318 5.606816 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112196 43 H 7.364056 2.554662 4.507654 5.765366 5.435043 44 H 4.146939 2.310669 6.149663 3.359328 2.072148 45 H 3.494182 3.840469 6.765642 2.719343 2.043445 46 H 4.204449 4.648768 5.471443 2.622217 5.176640 47 H 3.462239 4.386564 6.570013 3.939971 5.954553 48 H 4.608824 3.468109 4.877591 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430443 0.000000 9 N 9.175990 11.265182 7.627345 0.000000 10 C 1.320821 1.357194 5.735711 9.952209 0.000000 11 C 2.201448 1.321481 5.662889 11.335461 2.085588 12 C 2.431634 3.599816 3.369512 10.035483 3.470106 13 C 3.293712 4.409000 2.965449 10.001889 4.286420 14 C 4.606332 5.891129 2.475606 10.044320 5.723872 15 C 5.734075 6.925275 3.169197 10.357346 6.776707 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028741 8.035899 2.305422 7.756030 7.344522 18 C 5.241277 7.365346 1.377538 6.858447 6.547148 19 C 8.243380 10.390232 6.482229 1.162473 9.104480 20 C 5.629714 7.866678 2.461138 5.389760 6.853439 21 C 6.546822 8.798514 3.730683 4.829849 7.727116 22 C 7.269989 9.520734 4.875019 3.508327 8.343006 23 C 7.189870 9.401010 5.085714 2.591209 8.169769 24 C 6.363033 8.532365 4.248312 3.508925 7.344419 25 C 5.530379 7.726381 2.867737 4.831033 6.645091 26 C 4.018412 4.363598 4.421631 11.335523 4.647803 27 C 4.390746 4.473069 5.177744 11.501340 4.770324 28 C 5.474855 5.047115 6.527006 12.814545 5.615792 29 C 6.166518 5.501610 7.202098 13.905513 6.288483 30 C 5.908067 5.408618 6.683597 13.778470 6.195508 31 C 4.902784 4.859092 5.358745 12.559738 5.424612 32 H 2.100201 2.150279 6.356483 9.657229 1.081898 33 H 3.230222 2.148906 6.155654 12.278842 3.145697 34 H 3.253204 5.037140 1.906145 8.155995 4.393941 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898644 8.925597 3.349417 7.712827 8.198730 37 H 6.918950 9.124508 4.072009 5.633689 8.123639 38 H 8.103313 10.334954 5.833619 3.490891 9.145105 39 H 6.619387 8.676148 4.888210 3.492345 7.480125 40 H 5.114976 7.205226 2.520749 5.645390 6.206274 41 H 4.182229 4.544554 4.920421 10.692763 4.576310 42 H 7.113796 6.226980 8.275438 14.906969 7.113138 43 H 6.704933 6.078245 7.445182 14.691912 6.964367 44 H 3.259529 3.955645 4.080142 10.965259 4.116266 45 H 2.520536 4.186044 2.760342 9.209017 3.749202 46 H 5.634720 6.959102 2.985595 9.629337 6.662573 47 H 6.634062 7.914754 3.468627 10.539997 7.738553 48 H 6.076982 6.932220 4.175833 11.318498 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206910 4.782680 4.811650 3.912250 4.669289 18 C 6.669239 4.379703 4.263925 3.667474 4.342978 19 C 10.374118 8.959111 8.918849 8.913629 9.256482 20 C 7.385874 5.359520 5.276052 4.929758 5.473962 21 C 8.379111 6.405310 6.522874 6.142223 6.763220 22 C 9.258536 7.483786 7.588469 7.339785 7.878763 23 C 9.256347 7.670934 7.620076 7.537317 7.927664 24 C 8.367419 6.824736 6.587921 6.593406 6.867909 25 C 7.389818 5.626437 5.332758 5.231844 5.558182 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582587 2.532686 3.619729 3.661341 28 C 4.385133 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081901 4.350867 5.121835 5.093164 30 C 4.351844 4.392866 3.848359 4.420317 4.634280 31 C 3.660862 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211565 6.628143 7.627442 33 H 1.081163 2.855967 3.585265 4.860603 5.904213 34 H 4.396472 2.661601 1.921875 2.470296 3.062319 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125442 5.740515 5.870936 4.948540 5.668882 37 H 8.624908 6.561747 6.816848 6.309127 7.040359 38 H 10.098232 8.346796 8.551326 8.271061 8.857054 39 H 8.614521 7.279935 6.928151 7.069164 7.210629 40 H 6.836686 5.136345 4.614099 4.607224 4.787250 41 H 4.017986 3.823910 2.724596 3.859940 3.813283 42 H 5.519592 6.129900 5.434732 6.172668 6.057267 43 H 4.997292 5.073673 4.697669 5.095515 5.347458 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068400 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281203 6.755865 27 C 4.868285 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573671 8.983914 8.545677 12.898015 9.538872 30 C 5.869155 8.214590 7.958938 12.719732 9.088213 31 C 4.527862 6.852908 6.606898 11.480078 7.760465 32 H 6.767806 7.946080 7.060197 8.903335 7.156337 33 H 5.721308 7.616512 7.214018 11.287439 8.078923 34 H 2.423585 4.171092 3.155874 7.093494 3.768809 35 H 2.118874 4.261833 4.330350 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862964 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779755 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746827 6.893310 42 H 7.638031 10.050810 9.622253 13.915461 10.609268 43 H 6.515006 8.776600 8.662070 13.615027 9.866117 44 H 3.376877 5.133301 5.001511 9.872612 6.121870 45 H 2.554099 3.920871 3.531979 8.118953 4.475592 46 H 2.763860 4.791781 4.182568 8.565570 5.078203 47 H 2.689353 4.480412 4.393034 9.430168 5.579023 48 H 3.434340 5.703709 5.399252 10.233846 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070252 9.022086 7.912761 6.702740 27 C 8.693416 9.600037 9.352072 8.129143 7.045223 28 C 10.076178 10.982949 10.710594 9.465842 8.406511 29 C 10.839118 11.845538 11.699428 10.509334 9.368655 30 C 10.323068 11.429507 11.446308 10.350885 9.121100 31 C 8.969702 10.100044 10.178340 9.135332 7.873682 32 H 7.939368 8.388118 8.110544 7.339009 6.830690 33 H 9.098601 10.063121 10.119267 9.214204 8.156434 34 H 5.101213 5.995519 5.840261 4.722355 3.528240 35 H 6.800788 8.069978 8.397440 7.540844 6.166309 36 H 2.928300 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036258 8.657044 7.382046 6.399450 42 H 11.916411 12.911783 12.736759 11.526090 10.407406 43 H 11.054616 12.213256 12.313018 11.263449 10.001026 44 H 7.088678 8.245771 8.555155 7.777024 6.541175 45 H 5.419221 6.517935 6.812309 6.091327 4.901675 46 H 6.433295 7.420280 7.299583 6.144510 4.914671 47 H 6.774069 7.930402 8.086422 7.124050 5.812609 48 H 7.826019 8.928286 8.927716 7.816119 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600731 6.418583 7.181771 7.195451 33 H 3.147785 3.670836 4.079434 4.070096 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335465 9.140075 10.509866 11.159186 10.518682 38 H 10.049663 10.625017 12.010139 12.843348 12.381209 39 H 8.134272 8.165551 9.447861 10.583820 10.567431 40 H 5.881500 6.107373 7.446202 8.457413 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438117 5.221127 47 H 4.004046 4.723084 5.635245 5.956359 5.402244 48 H 2.662851 3.187453 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025310 4.971962 0.000000 35 H 2.829409 7.117598 4.766679 3.474743 0.000000 36 H 7.850808 8.751249 8.539579 5.213683 5.205115 37 H 9.141898 8.402529 9.278346 5.631263 6.814860 38 H 11.035685 9.148329 10.905955 7.020153 8.938927 39 H 9.429377 7.385247 9.487223 5.010286 8.078604 40 H 7.113875 6.458780 7.565495 2.740237 5.624275 41 H 3.368889 5.262724 4.234588 3.170632 4.520337 42 H 3.389604 7.961754 4.837072 6.929716 6.060441 43 H 2.135748 7.984885 4.096724 6.552637 4.572602 44 H 2.806358 5.153964 2.677123 3.641733 2.557115 45 H 4.104363 4.598882 3.786521 2.554961 3.024760 46 H 4.246114 7.405610 6.244748 2.639685 3.062176 47 H 4.424437 8.587073 6.821998 3.871227 2.512315 48 H 3.062603 7.870492 5.725147 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801811 10.083005 7.316517 5.416461 42 H 11.087516 12.242317 13.914896 11.559059 9.476008 43 H 9.723338 11.167036 13.133729 11.532214 9.223540 44 H 6.023976 7.103698 9.055116 8.290409 6.096593 45 H 4.826024 5.525797 7.338630 6.660697 4.587129 46 H 5.803188 6.868353 8.444978 6.372321 4.036972 47 H 5.371115 6.958257 8.858593 7.544021 5.157540 48 H 6.700439 8.105765 9.917405 8.081609 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393293 6.056412 4.762142 4.403924 47 H 4.891526 6.870337 5.982151 4.904013 4.822615 48 H 3.550592 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615393544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000068 0.000000 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3160 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000073 0.000000540 0.000000268 2 9 0.000000318 0.000001038 0.000000644 3 9 -0.000000293 0.000000488 -0.000000056 4 8 -0.000000128 -0.000000075 -0.000000050 5 7 0.000000575 -0.000000030 0.000000379 6 7 0.000000706 -0.000000568 0.000000359 7 7 0.000000856 -0.000000427 0.000000502 8 7 -0.000000188 0.000000044 -0.000000332 9 7 -0.000000494 -0.000002009 -0.000001152 10 6 0.000000804 -0.000000687 0.000000346 11 6 0.000000833 -0.000000052 0.000000496 12 6 0.000000384 0.000000147 0.000000379 13 6 0.000000071 0.000000335 0.000000164 14 6 -0.000000189 0.000000455 0.000000112 15 6 -0.000000509 0.000000843 -0.000000096 16 6 -0.000000045 0.000000525 0.000000082 17 6 -0.000000198 0.000000198 0.000000086 18 6 -0.000000173 -0.000000104 -0.000000140 19 6 -0.000000384 -0.000001699 -0.000000930 20 6 -0.000000177 -0.000000583 -0.000000373 21 6 -0.000000092 -0.000000708 -0.000000286 22 6 -0.000000181 -0.000001142 -0.000000565 23 6 -0.000000293 -0.000001339 -0.000000720 24 6 -0.000000419 -0.000001082 -0.000000706 25 6 -0.000000388 -0.000000730 -0.000000610 26 6 0.000000018 0.000000564 0.000000224 27 6 -0.000000159 0.000000429 0.000000094 28 6 -0.000000184 0.000000658 0.000000125 29 6 -0.000000003 0.000000970 0.000000345 30 6 0.000000135 0.000001121 0.000000552 31 6 0.000000185 0.000000896 0.000000481 32 1 0.000000863 -0.000001011 0.000000266 33 1 0.000000850 0.000000228 0.000000723 34 1 -0.000000126 -0.000000082 -0.000000187 35 1 -0.000000020 0.000000859 0.000000322 36 1 -0.000000062 0.000000080 0.000000025 37 1 0.000000023 -0.000000606 -0.000000185 38 1 -0.000000089 -0.000001269 -0.000000541 39 1 -0.000000566 -0.000001274 -0.000000931 40 1 -0.000000449 -0.000000579 -0.000000583 41 1 -0.000000257 0.000000164 -0.000000122 42 1 -0.000000041 0.000001144 0.000000406 43 1 0.000000241 0.000001399 0.000000709 44 1 0.000000590 0.000000439 0.000000601 45 1 0.000000453 0.000000016 0.000000347 46 1 -0.000000673 0.000000542 -0.000000296 47 1 -0.000000648 0.000000978 -0.000000125 48 1 -0.000000549 0.000000957 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000592 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 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= 4.64D-11 DEPred=-2.28D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00177 0.00298 0.00323 0.00417 0.00672 Eigenvalues --- 0.00806 0.00955 0.01129 0.01367 0.01632 Eigenvalues --- 0.01806 0.01913 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02185 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02225 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02296 0.02421 Eigenvalues --- 0.02497 0.02516 0.03245 0.04628 0.04677 Eigenvalues --- 0.04930 0.05129 0.05446 0.05553 0.05597 Eigenvalues --- 0.05773 0.05933 0.06697 0.06878 0.07232 Eigenvalues --- 0.07443 0.08558 0.08592 0.09782 0.12716 Eigenvalues --- 0.14996 0.15554 0.15759 0.15863 0.15960 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16017 0.16063 0.16157 0.16841 0.18276 Eigenvalues --- 0.18934 0.19459 0.20724 0.22011 0.22136 Eigenvalues --- 0.22411 0.22905 0.23279 0.23386 0.23973 Eigenvalues --- 0.24446 0.24679 0.24891 0.24940 0.25031 Eigenvalues --- 0.25165 0.25264 0.25797 0.25955 0.27552 Eigenvalues --- 0.27772 0.29458 0.29796 0.30670 0.31496 Eigenvalues --- 0.32845 0.33689 0.34453 0.34510 0.34553 Eigenvalues --- 0.34672 0.34777 0.34820 0.35327 0.35389 Eigenvalues --- 0.35419 0.35480 0.35490 0.35500 0.35576 Eigenvalues --- 0.35756 0.35873 0.35975 0.36560 0.36865 Eigenvalues --- 0.40267 0.40361 0.40957 0.41878 0.42442 Eigenvalues --- 0.43007 0.44473 0.45514 0.45999 0.46722 Eigenvalues --- 0.46896 0.46960 0.47573 0.47763 0.48103 Eigenvalues --- 0.48306 0.48882 0.49319 0.51573 0.52322 Eigenvalues --- 0.52947 0.54020 0.54720 0.56651 0.59608 Eigenvalues --- 0.62863 0.68267 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.42670054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77052502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -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 0.000023 0.000004 NO Predicted change in Energy=-9.390633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976558 6.695310 2 9 0 -1.994933 10.815064 2.800226 3 9 0 2.386822 9.360397 -0.036208 4 8 0 1.081050 8.426435 4.479429 5 7 0 1.111862 11.203959 5.090584 6 7 0 2.122268 10.931495 5.941113 7 7 0 2.691572 12.622686 4.552992 8 7 0 -0.489684 7.380883 6.490443 9 7 0 3.765478 4.212456 11.970503 10 6 0 3.042665 11.807036 5.579357 11 6 0 1.468308 12.209224 4.271946 12 6 0 -0.110365 10.433917 5.116124 13 6 0 -0.055273 9.193683 4.184160 14 6 0 -1.352874 8.342784 4.378980 15 6 0 -1.366035 7.118863 3.456115 16 6 0 -1.475979 7.894159 5.808425 17 6 0 -2.183958 7.277350 8.050471 18 6 0 -0.864673 7.031826 7.769175 19 6 0 2.980414 4.692535 11.260192 20 6 0 0.122898 6.437262 8.679398 21 6 0 -0.115381 6.360368 10.059263 22 6 0 0.815460 5.786738 10.908716 23 6 0 2.015186 5.282239 10.387340 24 6 0 2.268722 5.360291 9.011660 25 6 0 1.328100 5.933283 8.170921 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185279 9.289556 1.978182 28 6 0 1.299769 9.720084 0.665686 29 6 0 0.335902 10.505868 0.054366 30 6 0 -0.782586 10.869132 0.796867 31 6 0 -0.895173 10.438611 2.108431 32 1 0 3.999942 11.861960 6.080462 33 1 0 0.813906 12.605647 3.508062 34 1 0 0.898239 7.980070 5.329394 35 1 0 -2.211524 8.977200 4.142405 36 1 0 -2.733957 7.069983 8.957259 37 1 0 -1.029280 6.767047 10.479599 38 1 0 0.623736 5.734216 11.974962 39 1 0 3.197133 4.969686 8.608946 40 1 0 1.518977 5.987421 7.104995 41 1 0 1.958259 8.675600 2.423279 42 1 0 0.459442 10.823621 -0.974782 43 1 0 -1.569423 11.481987 0.371141 44 1 0 -0.941491 11.084455 4.839068 45 1 0 -0.251447 10.109607 6.148625 46 1 0 -0.485085 6.498892 3.638107 47 1 0 -2.260442 6.516996 3.635718 48 1 0 -1.365585 7.427194 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441307 3.879324 5.595377 2.844135 0.000000 6 N 5.930891 5.179776 6.186009 3.081555 1.348539 7 N 7.626726 5.320058 5.638807 4.495299 2.190268 8 N 2.553705 5.260901 7.402022 2.757637 4.374982 9 N 9.342829 12.683484 13.136327 9.004440 10.161500 10 C 7.211359 5.838234 6.160417 4.060325 2.081009 11 C 6.590733 4.012939 5.245919 3.808216 1.344537 12 C 4.083921 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874925 2.437432 3.842867 15 C 3.712553 3.806259 5.595063 2.957218 5.049700 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519742 4.973230 5.919596 18 C 2.540648 6.346718 8.770317 4.068562 5.337437 19 C 8.183197 11.567648 12.237236 7.970466 9.162652 20 C 3.979691 7.629878 9.467410 4.744955 6.048061 21 C 4.695275 8.721849 10.824958 6.069153 7.046578 22 C 6.069271 9.946356 11.620309 6.955161 7.955175 23 C 6.759254 10.210657 11.199100 6.757365 7.996148 24 C 6.292593 9.301356 9.893367 5.599367 7.131734 25 C 4.977815 7.982400 8.956728 4.461384 6.108622 26 C 5.260832 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588152 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143243 30 C 6.922374 2.342254 3.607692 4.795954 4.705003 31 C 5.602070 1.352690 4.066142 3.684555 3.675212 32 H 7.998597 6.913355 6.802472 4.783939 3.123112 33 H 6.772238 3.405407 5.056437 4.298923 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239773 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036985 6.843336 37 H 4.419136 8.734512 11.356823 6.573363 7.301518 38 H 6.765952 10.809636 12.669880 7.977480 8.806305 39 H 7.118199 9.739981 9.730038 5.786176 7.456098 40 H 4.921981 7.361029 7.945244 3.610286 5.606770 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112199 43 H 7.364056 2.554662 4.507654 5.765366 5.435046 44 H 4.146943 2.310669 6.149663 3.359328 2.072149 45 H 3.494182 3.840467 6.765643 2.719343 2.043445 46 H 4.204448 4.648766 5.471439 2.622217 5.176638 47 H 3.462239 4.386562 6.570009 3.939971 5.954552 48 H 4.608824 3.468107 4.877588 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430444 0.000000 9 N 9.176010 11.265199 7.627345 0.000000 10 C 1.320821 1.357194 5.735713 9.952228 0.000000 11 C 2.201448 1.321481 5.662892 11.335478 2.085588 12 C 2.431634 3.599816 3.369518 10.035499 3.470106 13 C 3.293715 4.408997 2.965451 10.001895 4.286421 14 C 4.606333 5.891127 2.475606 10.044319 5.723872 15 C 5.734077 6.925271 3.169194 10.357337 6.776707 16 C 4.710669 6.426784 1.304369 8.888139 5.981740 17 C 6.028744 8.035905 2.305422 7.756031 7.344525 18 C 5.241283 7.365353 1.377538 6.858448 6.547153 19 C 8.243399 10.390248 6.482229 1.162473 9.104498 20 C 5.629726 7.866688 2.461138 5.389761 6.853449 21 C 6.546864 8.798558 3.730687 4.829848 7.727160 22 C 7.270031 9.520778 4.875022 3.508327 8.343051 23 C 7.189888 9.401025 5.085714 2.591209 8.169785 24 C 6.363020 8.532345 4.248309 3.508925 7.344400 25 C 5.530359 7.726356 2.867733 4.831033 6.645067 26 C 4.018419 4.363596 4.421632 11.335527 4.647807 27 C 4.390756 4.473066 5.177744 11.501341 4.770330 28 C 5.474865 5.047113 6.527005 12.814545 5.615800 29 C 6.166528 5.501612 7.202098 13.905515 6.288492 30 C 5.908074 5.408623 6.683598 13.778474 6.195516 31 C 4.902789 4.859094 5.358746 12.559743 5.424618 32 H 2.100200 2.150279 6.356484 9.657250 1.081898 33 H 3.230222 2.148906 6.155656 12.278857 3.145697 34 H 3.253207 5.037134 1.906146 8.155998 4.393940 35 H 5.082949 6.123601 3.320579 10.941044 6.138346 36 H 6.898647 8.925605 3.349417 7.712831 8.198734 37 H 6.919013 9.124578 4.072017 5.633688 8.123706 38 H 8.103372 10.335019 5.833624 3.490891 9.145169 39 H 6.619353 8.676103 4.888205 3.492345 7.480082 40 H 5.114924 7.205167 2.520740 5.645390 6.206215 41 H 4.182239 4.544548 4.920421 10.692762 4.576315 42 H 7.113806 6.226983 8.275438 14.906971 7.113149 43 H 6.704939 6.078251 7.445183 14.691917 6.964375 44 H 3.259528 3.955647 4.080149 10.965276 4.116266 45 H 2.520533 4.186045 2.760350 9.209036 3.749200 46 H 5.634722 6.959095 2.985590 9.629325 6.662571 47 H 6.634063 7.914750 3.468622 10.539984 7.738552 48 H 6.076986 6.932217 4.175830 11.318489 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206919 4.782687 4.811652 3.912250 4.669285 18 C 6.669247 4.379712 4.263928 3.667474 4.342973 19 C 10.374134 8.959127 8.918854 8.913629 9.256473 20 C 7.385886 5.359532 5.276057 4.929758 5.473955 21 C 8.379154 6.405345 6.522892 6.142228 6.763210 22 C 9.258577 7.483819 7.588486 7.339789 7.878752 23 C 9.256362 7.670950 7.620081 7.537317 7.927655 24 C 8.367403 6.824730 6.587914 6.593402 6.867904 25 C 7.389797 5.626426 5.332748 5.231838 5.558179 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661338 28 C 4.385126 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121834 5.093161 30 C 4.351844 4.392866 3.848358 4.420316 4.634277 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585258 4.860600 5.904205 34 H 4.396466 2.661603 1.921875 2.470295 3.062317 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125452 5.740523 5.870939 4.948540 5.668878 37 H 8.624975 6.561799 6.816877 6.309137 7.040348 38 H 10.098291 8.346841 8.551349 8.271067 8.857041 39 H 8.614483 7.279915 6.928134 7.069156 7.210626 40 H 6.836634 5.136311 4.614072 4.607214 4.787252 41 H 4.017975 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129901 5.434732 6.172666 6.057264 43 H 4.997295 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068392 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862927 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281206 6.755868 27 C 4.868284 7.230036 6.544864 10.512413 7.360063 28 C 6.122625 8.522814 7.897537 11.846703 8.739653 29 C 6.573670 8.983915 8.545678 12.898016 9.538874 30 C 5.869154 8.214591 7.958939 12.719736 9.088216 31 C 4.527862 6.852911 6.606900 11.480083 7.760469 32 H 6.767803 7.946081 7.060200 8.903354 7.156346 33 H 5.721308 7.616523 7.214027 11.287454 8.078935 34 H 2.423584 4.171093 3.155876 7.093497 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825950 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183319 5.881611 4.632052 2.674487 3.407296 40 H 3.779749 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622253 13.915463 10.609270 43 H 6.515006 8.776602 8.662072 13.615032 9.866121 44 H 3.376880 5.133311 5.001522 9.872629 6.121884 45 H 2.554099 3.920880 3.531991 8.118972 4.475608 46 H 2.763860 4.791777 4.182562 8.565558 5.078195 47 H 2.689352 4.480406 4.393027 9.430155 5.579012 48 H 3.434340 5.703705 5.399248 10.233837 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030057 9.070267 9.022090 7.912752 6.702729 27 C 8.693430 9.600049 9.352073 8.129132 7.045210 28 C 10.076191 10.982961 10.710595 9.465830 8.406498 29 C 10.839132 11.845552 11.699430 10.509324 9.368643 30 C 10.323085 11.429522 11.446312 10.350876 9.121089 31 C 8.969720 10.100060 10.178345 9.135324 7.873672 32 H 7.939412 8.388164 8.110560 7.338989 6.830665 33 H 9.098643 10.063161 10.119281 9.214188 8.156414 34 H 5.101227 5.995531 5.840264 4.722346 3.528228 35 H 6.800796 8.069984 8.397441 7.540841 6.166304 36 H 2.928294 4.248913 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244303 9.036269 8.657043 7.382034 6.399437 42 H 11.916425 12.911796 12.736761 11.526079 10.407394 43 H 11.054633 12.213272 12.313023 11.263440 10.001016 44 H 7.088715 8.245806 8.555172 7.777021 6.541167 45 H 5.419261 6.517972 6.812328 6.091324 4.901666 46 H 6.433282 7.420266 7.299572 6.144505 4.914667 47 H 6.774049 7.930382 8.086410 7.124047 5.812608 48 H 7.826011 8.928277 8.927708 7.816113 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617317 5.600740 6.418595 7.181783 7.195461 33 H 3.147774 3.670818 4.079415 4.070083 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335492 9.140100 10.509890 11.159212 10.518710 38 H 10.049685 10.625036 12.010158 12.843369 12.381232 39 H 8.134253 8.165529 9.447839 10.583799 10.567412 40 H 5.881474 6.107345 7.446175 8.457388 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221124 47 H 4.004044 4.723082 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923814 4.232234 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462593 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025310 4.971953 0.000000 35 H 2.829409 7.117599 4.766680 3.474742 0.000000 36 H 7.850810 8.751251 8.539593 5.213684 5.205115 37 H 9.141927 8.402597 9.278412 5.631285 6.814874 38 H 11.035708 9.148396 10.906013 7.020170 8.938937 39 H 9.429359 7.385200 9.487186 5.010269 8.078597 40 H 7.113851 6.458720 7.565446 2.740206 5.624265 41 H 3.368889 5.262732 4.234568 3.170632 4.520337 42 H 3.389604 7.961768 4.837060 6.929715 6.060440 43 H 2.135748 7.984895 4.096722 6.552636 4.572601 44 H 2.806357 5.153963 2.677129 3.641735 2.557117 45 H 4.104363 4.598880 3.786524 2.554964 3.024758 46 H 4.246112 7.405610 6.244737 2.639682 3.062175 47 H 4.424435 8.587073 6.821992 3.871225 2.512315 48 H 3.062601 7.870495 5.725137 3.737172 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801833 10.083022 7.316494 5.416432 42 H 11.087516 12.242342 13.914917 11.559038 9.475983 43 H 9.723339 11.167065 13.133753 11.532196 9.223517 44 H 6.023986 7.103753 9.055163 8.290392 6.096563 45 H 4.826033 5.525855 7.338678 6.660681 4.587097 46 H 5.803184 6.868339 8.444961 6.372319 4.036977 47 H 5.371109 6.958232 8.858568 7.544024 5.157552 48 H 6.700435 8.105758 9.917395 8.081604 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490528 6.393290 6.056409 4.762142 4.403924 47 H 4.891524 6.870334 5.982149 4.904015 4.822614 48 H 3.550591 5.129142 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612920796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000039 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1099 308. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000602 0.000000171 2 9 0.000000325 0.000001059 0.000000616 3 9 -0.000000311 0.000000507 -0.000000041 4 8 -0.000000081 0.000000044 -0.000000200 5 7 0.000000614 -0.000000169 0.000000400 6 7 0.000000636 -0.000000488 0.000000311 7 7 0.000000935 -0.000000422 0.000000523 8 7 -0.000000217 0.000000043 -0.000000018 9 7 -0.000000427 -0.000002032 -0.000001090 10 6 0.000000797 -0.000000705 0.000000290 11 6 0.000000809 -0.000000027 0.000000657 12 6 0.000000499 0.000000106 0.000000369 13 6 0.000000021 0.000000406 0.000000150 14 6 -0.000000119 0.000000656 0.000000161 15 6 -0.000000551 0.000000750 -0.000000079 16 6 -0.000000202 0.000000271 -0.000000000 17 6 0.000000045 0.000000156 -0.000000086 18 6 -0.000000129 -0.000000222 -0.000000074 19 6 -0.000000368 -0.000001731 -0.000000918 20 6 -0.000000231 -0.000000481 -0.000000372 21 6 -0.000000092 -0.000000743 -0.000000424 22 6 -0.000000127 -0.000001090 -0.000000547 23 6 -0.000000403 -0.000001268 -0.000000790 24 6 -0.000000485 -0.000001140 -0.000000803 25 6 -0.000000362 -0.000000752 -0.000000498 26 6 0.000000043 0.000000549 0.000000236 27 6 -0.000000097 0.000000416 0.000000019 28 6 -0.000000167 0.000000622 0.000000155 29 6 -0.000000012 0.000000995 0.000000358 30 6 0.000000141 0.000001121 0.000000530 31 6 0.000000083 0.000000953 0.000000447 32 1 0.000000874 -0.000001008 0.000000260 33 1 0.000000796 0.000000253 0.000000690 34 1 -0.000000187 -0.000000158 -0.000000039 35 1 0.000000006 0.000000878 0.000000321 36 1 -0.000000007 0.000000129 0.000000035 37 1 0.000000042 -0.000000561 -0.000000190 38 1 -0.000000059 -0.000001251 -0.000000533 39 1 -0.000000590 -0.000001278 -0.000000897 40 1 -0.000000478 -0.000000607 -0.000000576 41 1 -0.000000245 0.000000157 -0.000000124 42 1 -0.000000037 0.000001142 0.000000410 43 1 0.000000253 0.000001392 0.000000723 44 1 0.000000562 0.000000422 0.000000564 45 1 0.000000452 0.000000032 0.000000360 46 1 -0.000000661 0.000000530 -0.000000294 47 1 -0.000000674 0.000000955 -0.000000129 48 1 -0.000000557 0.000000986 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 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= -1.18D-11 DEPred=-9.39D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00179 0.00293 0.00323 0.00414 0.00663 Eigenvalues --- 0.00807 0.00957 0.01137 0.01363 0.01633 Eigenvalues --- 0.01806 0.01916 0.02049 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02225 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02296 0.02422 Eigenvalues --- 0.02497 0.02519 0.03247 0.04631 0.04676 Eigenvalues --- 0.04951 0.05133 0.05445 0.05552 0.05596 Eigenvalues --- 0.05801 0.05939 0.06700 0.06871 0.07234 Eigenvalues --- 0.07443 0.08566 0.08594 0.09788 0.12714 Eigenvalues --- 0.14962 0.15554 0.15760 0.15876 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16017 0.16064 0.16157 0.16826 0.18318 Eigenvalues --- 0.18946 0.19469 0.20710 0.22016 0.22176 Eigenvalues --- 0.22435 0.22904 0.23275 0.23387 0.23971 Eigenvalues --- 0.24462 0.24683 0.24893 0.24937 0.25029 Eigenvalues --- 0.25155 0.25267 0.25796 0.25984 0.27533 Eigenvalues --- 0.27765 0.29454 0.29786 0.30658 0.31488 Eigenvalues --- 0.32824 0.33678 0.34454 0.34510 0.34552 Eigenvalues --- 0.34675 0.34775 0.34820 0.35328 0.35390 Eigenvalues --- 0.35419 0.35479 0.35490 0.35499 0.35577 Eigenvalues --- 0.35754 0.35875 0.35976 0.36561 0.36863 Eigenvalues --- 0.40269 0.40366 0.40975 0.41881 0.42441 Eigenvalues --- 0.43000 0.44494 0.45512 0.46004 0.46723 Eigenvalues --- 0.46876 0.46960 0.47572 0.47765 0.48104 Eigenvalues --- 0.48323 0.48854 0.49360 0.51620 0.52309 Eigenvalues --- 0.52918 0.54015 0.54690 0.56628 0.59596 Eigenvalues --- 0.62822 0.68276 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.94701700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79285648D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 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R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 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0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000020 0.000004 NO Predicted change in Energy=-7.428610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976547 6.695303 2 9 0 -1.994933 10.815063 2.800228 3 9 0 2.386827 9.360412 -0.036205 4 8 0 1.081050 8.426428 4.479426 5 7 0 1.111858 11.203953 5.090590 6 7 0 2.122270 10.931484 5.941110 7 7 0 2.691560 12.622691 4.553004 8 7 0 -0.489685 7.380874 6.490437 9 7 0 3.765480 4.212470 11.970508 10 6 0 3.042662 11.807032 5.579358 11 6 0 1.468296 12.209228 4.271961 12 6 0 -0.110366 10.433907 5.116127 13 6 0 -0.055273 9.193678 4.184159 14 6 0 -1.352874 8.342777 4.378975 15 6 0 -1.366034 7.118859 3.456106 16 6 0 -1.475980 7.894148 5.808418 17 6 0 -2.183959 7.277343 8.050466 18 6 0 -0.864673 7.031820 7.769170 19 6 0 2.980415 4.692546 11.260195 20 6 0 0.122899 6.437261 8.679395 21 6 0 -0.115366 6.360404 10.059264 22 6 0 0.815476 5.786778 10.908720 23 6 0 2.015187 5.282246 10.387342 24 6 0 2.268708 5.360261 9.011656 25 6 0 1.328086 5.933250 8.170915 26 6 0 0.068881 9.646685 2.734785 27 6 0 1.185282 9.289560 1.978183 28 6 0 1.299773 9.720094 0.665689 29 6 0 0.335906 10.505880 0.054370 30 6 0 -0.782583 10.869140 0.796872 31 6 0 -0.895171 10.438614 2.108433 32 1 0 3.999942 11.861954 6.080459 33 1 0 0.813888 12.605658 3.508085 34 1 0 0.898239 7.980062 5.329390 35 1 0 -2.211524 8.977194 4.142401 36 1 0 -2.733956 7.069975 8.957254 37 1 0 -1.029252 6.767111 10.479602 38 1 0 0.623764 5.734286 11.974970 39 1 0 3.197107 4.969630 8.608941 40 1 0 1.518951 5.987361 7.104986 41 1 0 1.958261 8.675603 2.423278 42 1 0 0.459448 10.823638 -0.974776 43 1 0 -1.569419 11.481997 0.371148 44 1 0 -0.941494 11.084445 4.839074 45 1 0 -0.251447 10.109593 6.148627 46 1 0 -0.485084 6.498887 3.638097 47 1 0 -2.260441 6.516991 3.635706 48 1 0 -1.365583 7.427193 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441305 3.879322 5.595375 2.844138 0.000000 6 N 5.930894 5.179774 6.185997 3.081553 1.348539 7 N 7.626724 5.320053 5.638809 4.495307 2.190268 8 N 2.553705 5.260900 7.402024 2.757636 4.374980 9 N 9.342828 12.683478 13.136329 9.004439 10.161487 10 C 7.211360 5.838229 6.160407 4.060327 2.081009 11 C 6.590728 4.012935 5.245927 3.808226 1.344537 12 C 4.083918 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806260 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919590 18 C 2.540648 6.346715 8.770317 4.068560 5.337430 19 C 8.183196 11.567642 12.237237 7.970464 9.162640 20 C 3.979691 7.629873 9.467411 4.744953 6.048051 21 C 4.695276 8.721832 10.824949 6.069140 7.046543 22 C 6.069271 9.946341 11.620301 6.955150 7.955141 23 C 6.759253 10.210652 11.199101 6.757363 7.996136 24 C 6.292592 9.301362 9.893379 5.599377 7.131747 25 C 4.977814 7.982408 8.956740 4.461396 6.108640 26 C 5.260832 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143240 30 C 6.922374 2.342254 3.607692 4.795954 4.705000 31 C 5.602070 1.352690 4.066142 3.684555 3.675210 32 H 7.998600 6.913350 6.802457 4.783939 3.123112 33 H 6.772230 3.405402 5.056456 4.298935 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239774 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244363 10.599567 6.036984 6.843329 37 H 4.419136 8.734485 11.356804 6.573341 7.301464 38 H 6.765953 10.809614 12.669866 7.977463 8.806259 39 H 7.118197 9.739995 9.730060 5.786194 7.456128 40 H 4.921978 7.361048 7.945269 3.610315 5.606814 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112196 43 H 7.364056 2.554662 4.507654 5.765366 5.435043 44 H 4.146937 2.310669 6.149664 3.359328 2.072148 45 H 3.494180 3.840469 6.765642 2.719343 2.043445 46 H 4.204450 4.648768 5.471443 2.622217 5.176640 47 H 3.462241 4.386563 6.570013 3.939971 5.954553 48 H 4.608825 3.468108 4.877591 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430445 0.000000 9 N 9.175997 11.265189 7.627345 0.000000 10 C 1.320821 1.357194 5.735713 9.952217 0.000000 11 C 2.201448 1.321481 5.662891 11.335467 2.085588 12 C 2.431634 3.599816 3.369513 10.035487 3.470106 13 C 3.293713 4.408999 2.965450 10.001891 4.286420 14 C 4.606332 5.891129 2.475606 10.044320 5.723872 15 C 5.734075 6.925275 3.169196 10.357344 6.776707 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028742 8.035899 2.305422 7.756030 7.344522 18 C 5.241279 7.365348 1.377538 6.858447 6.547150 19 C 8.243387 10.390239 6.482229 1.162473 9.104488 20 C 5.629718 7.866682 2.461138 5.389760 6.853443 21 C 6.546829 8.798521 3.730684 4.829849 7.727124 22 C 7.269997 9.520742 4.875019 3.508327 8.343015 23 C 7.189876 9.401016 5.085714 2.591209 8.169775 24 C 6.363035 8.532367 4.248312 3.508925 7.344421 25 C 5.530380 7.726382 2.867737 4.831033 6.645092 26 C 4.018412 4.363597 4.421631 11.335524 4.647802 27 C 4.390747 4.473069 5.177744 11.501341 4.770324 28 C 5.474855 5.047114 6.527006 12.814545 5.615791 29 C 6.166518 5.501609 7.202098 13.905514 6.288483 30 C 5.908067 5.408618 6.683597 13.778471 6.195508 31 C 4.902784 4.859091 5.358745 12.559739 5.424612 32 H 2.100200 2.150279 6.356485 9.657238 1.081898 33 H 3.230222 2.148906 6.155655 12.278848 3.145697 34 H 3.253205 5.037141 1.906145 8.155996 4.393942 35 H 5.082949 6.123600 3.320578 10.941043 6.138346 36 H 6.898645 8.925598 3.349417 7.712827 8.198731 37 H 6.918959 9.124518 4.072010 5.633688 8.123649 38 H 8.103323 10.334965 5.833620 3.490891 9.145116 39 H 6.619387 8.676148 4.888210 3.492345 7.480126 40 H 5.114973 7.205223 2.520748 5.645390 6.206271 41 H 4.182229 4.544554 4.920421 10.692763 4.576310 42 H 7.113796 6.226979 8.275438 14.906970 7.113138 43 H 6.704933 6.078244 7.445182 14.691914 6.964366 44 H 3.259529 3.955645 4.080143 10.965262 4.116266 45 H 2.520536 4.186044 2.760344 9.209020 3.749202 46 H 5.634721 6.959102 2.985594 9.629334 6.662573 47 H 6.634063 7.914754 3.468626 10.539994 7.738553 48 H 6.076982 6.932220 4.175832 11.318496 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206911 4.782680 4.811650 3.912250 4.669289 18 C 6.669240 4.379704 4.263925 3.667474 4.342977 19 C 10.374124 8.959115 8.918850 8.913629 9.256480 20 C 7.385877 5.359522 5.276053 4.929758 5.473961 21 C 8.379117 6.405314 6.522876 6.142224 6.763218 22 C 9.258543 7.483791 7.588471 7.339785 7.878761 23 C 9.256352 7.670938 7.620077 7.537317 7.927662 24 C 8.367421 6.824736 6.587921 6.593406 6.867907 25 C 7.389818 5.626437 5.332757 5.231843 5.558181 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582587 2.532686 3.619729 3.661341 28 C 4.385132 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081901 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848359 4.420317 4.634280 31 C 3.660862 3.108402 2.562017 3.123681 3.613683 32 H 3.130573 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585265 4.860603 5.904212 34 H 4.396473 2.661601 1.921875 2.470295 3.062318 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125442 5.740515 5.870936 4.948540 5.668882 37 H 8.624917 6.561753 6.816852 6.309129 7.040358 38 H 10.098241 8.346802 8.551329 8.271062 8.857052 39 H 8.614521 7.279935 6.928149 7.069163 7.210628 40 H 6.836683 5.136342 4.614096 4.607223 4.787249 41 H 4.017985 3.823910 2.724596 3.859940 3.813283 42 H 5.519591 6.129900 5.434732 6.172668 6.057267 43 H 4.997292 5.073673 4.697669 5.095515 5.347458 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068400 4.220115 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755865 27 C 4.868285 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522814 7.897536 11.846703 8.739652 29 C 6.573671 8.983914 8.545678 12.898015 9.538873 30 C 5.869154 8.214590 7.958938 12.719733 9.088213 31 C 4.527862 6.852908 6.606898 11.480079 7.760466 32 H 6.767807 7.946081 7.060199 8.903343 7.156342 33 H 5.721307 7.616512 7.214019 11.287444 8.078926 34 H 2.423585 4.171092 3.155875 7.093495 3.768809 35 H 2.118874 4.261834 4.330350 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737587 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685834 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893311 42 H 7.638031 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776600 8.662071 13.615028 9.866118 44 H 3.376877 5.133301 5.001512 9.872616 6.121872 45 H 2.554099 3.920871 3.531981 8.118957 4.475594 46 H 2.763860 4.791781 4.182567 8.565567 5.078202 47 H 2.689353 4.480412 4.393033 9.430165 5.579021 48 H 3.434340 5.703709 5.399251 10.233844 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070254 9.022087 7.912761 6.702739 27 C 8.693418 9.600039 9.352073 8.129143 7.045222 28 C 10.076179 10.982951 10.710595 9.465841 8.406510 29 C 10.839120 11.845540 11.699428 10.509334 9.368654 30 C 10.323071 11.429509 11.446309 10.350884 9.121099 31 C 8.969705 10.100046 10.178341 9.135332 7.873682 32 H 7.939376 8.388128 8.110551 7.339012 6.830692 33 H 9.098607 10.063127 10.119271 9.214205 8.156434 34 H 5.101215 5.995521 5.840262 4.722354 3.528240 35 H 6.800790 8.069979 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657044 7.382045 6.399449 42 H 11.916413 12.911785 12.736760 11.526089 10.407405 43 H 11.054618 12.213258 12.313019 11.263448 10.001025 44 H 7.088683 8.245776 8.555158 7.777025 6.541175 45 H 5.419227 6.517940 6.812313 6.091328 4.901675 46 H 6.433293 7.420278 7.299580 6.144508 4.914669 47 H 6.774066 7.930399 8.086419 7.124048 5.812607 48 H 7.826018 8.928284 8.927714 7.816117 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617311 5.600731 6.418582 7.181771 7.195451 33 H 3.147785 3.670835 4.079433 4.070095 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335468 9.140079 10.509869 11.159189 10.518685 38 H 10.049666 10.625019 12.010141 12.843351 12.381212 39 H 8.134270 8.165549 9.447859 10.583819 10.567430 40 H 5.881498 6.107370 7.446200 8.457411 8.301875 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438117 5.221127 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187453 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025311 4.971962 0.000000 35 H 2.829409 7.117598 4.766679 3.474743 0.000000 36 H 7.850808 8.751250 8.539580 5.213683 5.205115 37 H 9.141902 8.402540 9.278354 5.631265 6.814862 38 H 11.035688 9.148342 10.905964 7.020155 8.938929 39 H 9.429376 7.385248 9.487222 5.010285 8.078604 40 H 7.113872 6.458778 7.565492 2.740234 5.624274 41 H 3.368889 5.262724 4.234587 3.170633 4.520337 42 H 3.389604 7.961754 4.837071 6.929716 6.060440 43 H 2.135748 7.984884 4.096723 6.552637 4.572602 44 H 2.806358 5.153964 2.677124 3.641733 2.557115 45 H 4.104364 4.598882 3.786521 2.554961 3.024760 46 H 4.246114 7.405610 6.244748 2.639684 3.062176 47 H 4.424437 8.587073 6.821997 3.871227 2.512315 48 H 3.062603 7.870492 5.725146 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801814 10.083008 7.316515 5.416459 42 H 11.087516 12.242320 13.914899 11.559058 9.476005 43 H 9.723338 11.167040 13.133732 11.532213 9.223537 44 H 6.023976 7.103705 9.055122 8.290408 6.096590 45 H 4.826024 5.525804 7.338636 6.660697 4.587127 46 H 5.803188 6.868351 8.444975 6.372319 4.036971 47 H 5.371115 6.958254 8.858589 7.544020 5.157540 48 H 6.700439 8.105764 9.917403 8.081607 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393293 6.056412 4.762141 4.403924 47 H 4.891526 6.870337 5.982151 4.904013 4.822615 48 H 3.550592 5.129146 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614573835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 924 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2943 2777. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000000 0.000000553 0.000000260 2 9 0.000000318 0.000001046 0.000000636 3 9 -0.000000281 0.000000485 -0.000000064 4 8 -0.000000126 -0.000000052 -0.000000046 5 7 0.000000617 -0.000000073 0.000000415 6 7 0.000000626 -0.000000511 0.000000266 7 7 0.000000939 -0.000000396 0.000000505 8 7 -0.000000210 0.000000002 -0.000000285 9 7 -0.000000541 -0.000001974 -0.000001192 10 6 0.000000826 -0.000000711 0.000000396 11 6 0.000000729 -0.000000129 0.000000530 12 6 0.000000424 0.000000194 0.000000388 13 6 0.000000071 0.000000339 0.000000130 14 6 -0.000000192 0.000000525 0.000000101 15 6 -0.000000512 0.000000832 -0.000000104 16 6 0.000000008 0.000000457 0.000000171 17 6 -0.000000182 0.000000159 0.000000066 18 6 -0.000000131 -0.000000037 -0.000000244 19 6 -0.000000155 -0.000001845 -0.000000729 20 6 -0.000000181 -0.000000585 -0.000000345 21 6 -0.000000112 -0.000000711 -0.000000328 22 6 -0.000000300 -0.000001082 -0.000000518 23 6 -0.000000387 -0.000001286 -0.000000777 24 6 -0.000000402 -0.000001082 -0.000000858 25 6 -0.000000433 -0.000000703 -0.000000635 26 6 0.000000020 0.000000565 0.000000205 27 6 -0.000000200 0.000000437 0.000000124 28 6 -0.000000175 0.000000646 0.000000149 29 6 -0.000000010 0.000000983 0.000000335 30 6 0.000000116 0.000001127 0.000000563 31 6 0.000000217 0.000000867 0.000000498 32 1 0.000000881 -0.000001007 0.000000269 33 1 0.000000838 0.000000238 0.000000700 34 1 -0.000000110 -0.000000106 -0.000000184 35 1 -0.000000024 0.000000853 0.000000321 36 1 -0.000000053 0.000000092 0.000000019 37 1 0.000000037 -0.000000614 -0.000000194 38 1 -0.000000078 -0.000001287 -0.000000517 39 1 -0.000000532 -0.000001275 -0.000000920 40 1 -0.000000450 -0.000000567 -0.000000560 41 1 -0.000000253 0.000000161 -0.000000129 42 1 -0.000000041 0.000001143 0.000000400 43 1 0.000000242 0.000001399 0.000000706 44 1 0.000000577 0.000000437 0.000000606 45 1 0.000000459 0.000000022 0.000000326 46 1 -0.000000671 0.000000539 -0.000000294 47 1 -0.000000654 0.000000973 -0.000000123 48 1 -0.000000551 0.000000959 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000043 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= -1.59D-11 DEPred=-7.43D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00300 0.00323 0.00417 0.00676 Eigenvalues --- 0.00805 0.00953 0.01123 0.01371 0.01632 Eigenvalues --- 0.01806 0.01914 0.02045 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02185 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02226 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02296 0.02420 Eigenvalues --- 0.02498 0.02516 0.03245 0.04628 0.04678 Eigenvalues --- 0.04913 0.05128 0.05447 0.05553 0.05596 Eigenvalues --- 0.05773 0.05931 0.06703 0.06875 0.07231 Eigenvalues --- 0.07447 0.08557 0.08592 0.09784 0.12723 Eigenvalues --- 0.15012 0.15556 0.15760 0.15855 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16017 0.16065 0.16160 0.16841 0.18238 Eigenvalues --- 0.18933 0.19446 0.20733 0.22005 0.22105 Eigenvalues --- 0.22389 0.22904 0.23281 0.23387 0.23976 Eigenvalues --- 0.24442 0.24682 0.24893 0.24933 0.25028 Eigenvalues --- 0.25151 0.25277 0.25799 0.25957 0.27567 Eigenvalues --- 0.27771 0.29464 0.29800 0.30680 0.31487 Eigenvalues --- 0.32841 0.33678 0.34452 0.34510 0.34552 Eigenvalues --- 0.34668 0.34765 0.34818 0.35329 0.35393 Eigenvalues --- 0.35419 0.35479 0.35490 0.35497 0.35585 Eigenvalues --- 0.35755 0.35876 0.35975 0.36561 0.36855 Eigenvalues --- 0.40267 0.40363 0.41025 0.41888 0.42442 Eigenvalues --- 0.43014 0.44459 0.45517 0.45932 0.46715 Eigenvalues --- 0.46898 0.46959 0.47574 0.47767 0.48104 Eigenvalues --- 0.48346 0.48889 0.49301 0.51521 0.52298 Eigenvalues --- 0.52910 0.54008 0.54673 0.56626 0.59615 Eigenvalues --- 0.62871 0.68253 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.83883379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76998817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.572122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976557 6.695310 2 9 0 -1.994933 10.815067 2.800227 3 9 0 2.386817 9.360391 -0.036210 4 8 0 1.081049 8.426436 4.479429 5 7 0 1.111865 11.203959 5.090584 6 7 0 2.122269 10.931495 5.941117 7 7 0 2.691582 12.622678 4.552989 8 7 0 -0.489685 7.380886 6.490444 9 7 0 3.765481 4.212460 11.970503 10 6 0 3.042669 11.807031 5.579360 11 6 0 1.468317 12.209218 4.271942 12 6 0 -0.110363 10.433919 5.116123 13 6 0 -0.055274 9.193685 4.184160 14 6 0 -1.352875 8.342787 4.378982 15 6 0 -1.366039 7.118866 3.456117 16 6 0 -1.475980 7.894161 5.808427 17 6 0 -2.183960 7.277348 8.050471 18 6 0 -0.864674 7.031827 7.769175 19 6 0 2.980416 4.692538 11.260192 20 6 0 0.122898 6.437263 8.679399 21 6 0 -0.115389 6.360353 10.059261 22 6 0 0.815453 5.786723 10.908715 23 6 0 2.015187 5.282242 10.387341 24 6 0 2.268730 5.360309 9.011662 25 6 0 1.328107 5.933300 8.170924 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185276 9.289554 1.978181 28 6 0 1.299765 9.720080 0.665685 29 6 0 0.335899 10.505865 0.054364 30 6 0 -0.782588 10.869131 0.796867 31 6 0 -0.895174 10.438612 2.108431 32 1 0 3.999945 11.861955 6.080467 33 1 0 0.813919 12.605639 3.508053 34 1 0 0.898238 7.980072 5.329394 35 1 0 -2.211525 8.977204 4.142408 36 1 0 -2.733959 7.069979 8.957258 37 1 0 -1.029295 6.767017 10.479596 38 1 0 0.623722 5.734188 11.974959 39 1 0 3.197148 4.969718 8.608950 40 1 0 1.518991 5.987451 7.105000 41 1 0 1.958255 8.675596 2.423278 42 1 0 0.459438 10.823616 -0.974784 43 1 0 -1.569424 11.481988 0.371141 44 1 0 -0.941488 11.084459 4.839067 45 1 0 -0.251446 10.109610 6.148624 46 1 0 -0.485089 6.498895 3.638107 47 1 0 -2.260445 6.517000 3.635721 48 1 0 -1.365590 7.427197 2.407772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441311 3.879326 5.595379 2.844133 0.000000 6 N 5.930893 5.179778 6.186016 3.081556 1.348539 7 N 7.626731 5.320061 5.638808 4.495294 2.190268 8 N 2.553705 5.260901 7.402021 2.757637 4.374981 9 N 9.342830 12.683484 13.136326 9.004440 10.161497 10 C 7.211361 5.838236 6.160424 4.060323 2.081009 11 C 6.590739 4.012942 5.245916 3.808211 1.344537 12 C 4.083926 3.010025 5.825368 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874924 2.437432 3.842867 15 C 3.712550 3.806259 5.595061 2.957219 5.049700 16 C 1.734644 4.224958 7.157570 2.930520 4.262276 17 C 1.713058 6.333740 9.519742 4.973231 5.919600 18 C 2.540648 6.346719 8.770316 4.068562 5.337438 19 C 8.183198 11.567648 12.237235 7.970466 9.162650 20 C 3.979691 7.629879 9.467410 4.744956 6.048061 21 C 4.695275 8.721855 10.824962 6.069158 7.046590 22 C 6.069271 9.946361 11.620313 6.955166 7.955184 23 C 6.759254 10.210657 11.199099 6.757365 7.996146 24 C 6.292594 9.301352 9.893361 5.599362 7.131720 25 C 4.977816 7.982395 8.956722 4.461378 6.108609 26 C 5.260834 2.372492 3.623977 2.357389 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654776 28 C 7.588152 4.075574 1.343024 4.033113 4.670860 29 C 7.835309 3.614989 2.350868 4.945754 5.143245 30 C 6.922375 2.342254 3.607692 4.795954 4.705005 31 C 5.602072 1.352690 4.066142 3.684555 3.675214 32 H 7.998598 6.913357 6.802481 4.783938 3.123112 33 H 6.772246 3.405410 5.056427 4.298915 2.134920 34 H 4.097113 4.775388 5.736798 0.977292 3.239771 35 H 2.843510 2.286067 6.225144 3.355290 4.111252 36 H 2.447740 7.244369 10.599566 6.036986 6.843341 37 H 4.419135 8.734523 11.356830 6.573372 7.301539 38 H 6.765952 10.809644 12.669886 7.977487 8.806321 39 H 7.118200 9.739974 9.730028 5.786166 7.456076 40 H 4.921982 7.361020 7.945233 3.610271 5.606744 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112201 43 H 7.364058 2.554662 4.507654 5.765365 5.435048 44 H 4.146950 2.310668 6.149663 3.359328 2.072149 45 H 3.494186 3.840466 6.765644 2.719344 2.043445 46 H 4.204446 4.648766 5.471436 2.622218 5.176638 47 H 3.462234 4.386562 6.570007 3.939971 5.954552 48 H 4.608821 3.468106 4.877586 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441946 6.430441 0.000000 9 N 9.176005 11.265191 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952220 0.000000 11 C 2.201448 1.321481 5.662890 11.335473 2.085588 12 C 2.431634 3.599816 3.369519 10.035500 3.470106 13 C 3.293717 4.408995 2.965451 10.001895 4.286421 14 C 4.606333 5.891127 2.475606 10.044320 5.723871 15 C 5.734078 6.925269 3.169194 10.357338 6.776707 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028745 8.035909 2.305422 7.756032 7.344526 18 C 5.241282 7.365352 1.377538 6.858449 6.547152 19 C 8.243395 10.390241 6.482230 1.162473 9.104491 20 C 5.629724 7.866686 2.461138 5.389761 6.853446 21 C 6.546874 8.798569 3.730689 4.829849 7.727170 22 C 7.270039 9.520786 4.875023 3.508328 8.343059 23 C 7.189884 9.401019 5.085714 2.591209 8.169779 24 C 6.363004 8.532325 4.248308 3.508925 7.344380 25 C 5.530342 7.726337 2.867731 4.831033 6.645047 26 C 4.018422 4.363596 4.421631 11.335527 4.647810 27 C 4.390761 4.473065 5.177743 11.501341 4.770334 28 C 5.474872 5.047114 6.527005 12.814545 5.615806 29 C 6.166534 5.501615 7.202098 13.905515 6.288498 30 C 5.908078 5.408626 6.683597 13.778474 6.195521 31 C 4.902792 4.859097 5.358746 12.559743 5.424622 32 H 2.100201 2.150279 6.356480 9.657239 1.081898 33 H 3.230222 2.148906 6.155655 12.278853 3.145697 34 H 3.253207 5.037130 1.906146 8.155998 4.393938 35 H 5.082949 6.123602 3.320579 10.941045 6.138347 36 H 6.898648 8.925611 3.349417 7.712832 8.198737 37 H 6.919033 9.124601 4.072020 5.633688 8.123728 38 H 8.103387 10.335035 5.833625 3.490891 9.145185 39 H 6.619327 8.676071 4.888203 3.492346 7.480050 40 H 5.114894 7.205134 2.520737 5.645390 6.206182 41 H 4.182245 4.544545 4.920420 10.692762 4.576318 42 H 7.113812 6.226987 8.275437 14.906970 7.113156 43 H 6.704943 6.078256 7.445183 14.691917 6.964380 44 H 3.259527 3.955648 4.080151 10.965278 4.116266 45 H 2.520531 4.186045 2.760351 9.209037 3.749199 46 H 5.634724 6.959092 2.985591 9.629327 6.662571 47 H 6.634063 7.914749 3.468622 10.539985 7.738552 48 H 6.076988 6.932216 4.175831 11.318491 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552344 0.000000 14 C 4.787470 2.541662 1.563890 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206924 4.782692 4.811654 3.912249 4.669283 18 C 6.669248 4.379715 4.263929 3.667474 4.342973 19 C 10.374130 8.959127 8.918855 8.913629 9.256475 20 C 7.385885 5.359534 5.276057 4.929758 5.473955 21 C 8.379165 6.405356 6.522898 6.142230 6.763208 22 C 9.258586 7.483828 7.588490 7.339790 7.878751 23 C 9.256358 7.670951 7.620082 7.537318 7.927656 24 C 8.367387 6.824722 6.587909 6.593401 6.867907 25 C 7.389781 5.626418 5.332742 5.231837 5.558182 26 C 3.299676 2.514486 1.523586 2.534743 2.994858 27 C 3.723693 3.582588 2.532686 3.619727 3.661337 28 C 4.385123 4.722757 3.806953 4.766761 4.653959 29 C 4.687403 5.081902 4.350867 5.121834 5.093159 30 C 4.351845 4.392866 3.848358 4.420316 4.634276 31 C 3.660863 3.108402 2.562016 3.123680 3.613680 32 H 3.130574 4.456891 5.211568 6.628143 7.627443 33 H 1.081163 2.855968 3.585254 4.860599 5.904201 34 H 4.396462 2.661603 1.921875 2.470295 3.062318 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125459 5.740528 5.870940 4.948539 5.668875 37 H 8.624998 6.561818 6.816887 6.309140 7.040345 38 H 10.098308 8.346854 8.551356 8.271069 8.857039 39 H 8.614457 7.279902 6.928125 7.069154 7.210631 40 H 6.836605 5.136293 4.614060 4.607212 4.787258 41 H 4.017970 3.823911 2.724596 3.859939 3.813279 42 H 5.519589 6.129901 5.434732 6.172666 6.057262 43 H 4.997297 5.073673 4.697669 5.095514 5.347455 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068388 4.220115 2.782950 2.168384 1.092501 47 H 6.834456 4.707090 3.511155 2.170166 1.092915 48 H 5.862924 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541117 4.942204 3.762442 2.451184 2.423804 25 C 4.158037 3.762391 2.485247 3.716611 1.401805 26 C 3.860726 6.240639 5.749269 10.281207 6.755868 27 C 4.868283 7.230037 6.544863 10.512412 7.360063 28 C 6.122625 8.522814 7.897536 11.846703 8.739652 29 C 6.573670 8.983915 8.545678 12.898016 9.538874 30 C 5.869154 8.214592 7.958940 12.719736 9.088216 31 C 4.527862 6.852912 6.606901 11.480083 7.760470 32 H 6.767802 7.946082 7.060197 8.903344 7.156342 33 H 5.721309 7.616530 7.214029 11.287451 8.078935 34 H 2.423585 4.171094 3.155877 7.093498 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825951 2.737579 2.728298 4.581547 2.162637 38 H 6.862969 5.066164 4.646268 2.673935 3.406737 39 H 6.183318 5.881613 4.632053 2.674488 3.407296 40 H 3.779748 4.033558 2.685834 4.591099 2.151776 41 H 4.885063 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915462 10.609270 43 H 6.515006 8.776603 8.662073 13.615032 9.866121 44 H 3.376883 5.133318 5.001526 9.872631 6.121887 45 H 2.554100 3.920885 3.531994 8.118974 4.475611 46 H 2.763860 4.791775 4.182562 8.565560 5.078195 47 H 2.689352 4.480402 4.393025 9.430157 5.579012 48 H 3.434340 5.703703 5.399247 10.233839 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030062 9.070271 9.022090 7.912747 6.702723 27 C 8.693434 9.600053 9.352073 8.129126 7.045204 28 C 10.076195 10.982965 10.710594 9.465825 8.406493 29 C 10.839137 11.845556 11.699429 10.509318 9.368637 30 C 10.323090 11.429526 11.446312 10.350871 9.121084 31 C 8.969725 10.100065 10.178345 9.135319 7.873667 32 H 7.939421 8.388171 8.110552 7.338965 6.830643 33 H 9.098656 10.063171 10.119278 9.214174 8.156400 34 H 5.101232 5.995536 5.840264 4.722341 3.528222 35 H 6.800798 8.069986 8.397442 7.540839 6.166303 36 H 2.928291 4.248912 5.272146 5.287044 4.290774 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244307 9.036273 8.657043 7.382028 6.399430 42 H 11.916430 12.911800 12.736760 11.526074 10.407389 43 H 11.054638 12.213277 12.313023 11.263436 10.001011 44 H 7.088727 8.245816 8.555174 7.777015 6.541160 45 H 5.419274 6.517982 6.812329 6.091317 4.901658 46 H 6.433280 7.420264 7.299573 6.144509 4.914672 47 H 6.774044 7.930378 8.086410 7.124052 5.812614 48 H 7.826010 8.928276 8.927709 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617321 5.600746 6.418603 7.181792 7.195467 33 H 3.147768 3.670809 4.079406 4.070077 3.593721 34 H 3.193343 3.609399 4.993900 5.875525 5.631664 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335502 9.140108 10.509898 11.159220 10.518719 38 H 10.049692 10.625042 12.010164 12.843376 12.381239 39 H 8.134244 8.165520 9.447829 10.583790 10.567404 40 H 5.881463 6.107333 7.446164 8.457378 8.301844 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651473 4.732551 5.438111 5.221123 47 H 4.004043 4.723080 5.635240 5.956354 5.402240 48 H 2.662849 3.187450 3.923812 4.232232 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462597 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025307 4.971948 0.000000 35 H 2.829409 7.117599 4.766682 3.474742 0.000000 36 H 7.850812 8.751252 8.539601 5.213685 5.205115 37 H 9.141937 8.402617 9.278435 5.631294 6.814877 38 H 11.035716 9.148411 10.906030 7.020177 8.938939 39 H 9.429351 7.385164 9.487161 5.010260 8.078594 40 H 7.113841 6.458684 7.565419 2.740191 5.624262 41 H 3.368889 5.262738 4.234558 3.170631 4.520336 42 H 3.389604 7.961778 4.837054 6.929715 6.060440 43 H 2.135748 7.984901 4.096722 6.552636 4.572602 44 H 2.806356 5.153963 2.677133 3.641735 2.557118 45 H 4.104362 4.598879 3.786526 2.554965 3.024757 46 H 4.246111 7.405610 6.244731 2.639683 3.062175 47 H 4.424435 8.587072 6.821989 3.871226 2.512315 48 H 3.062600 7.870497 5.725132 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707959 2.456687 0.000000 39 H 6.301622 4.959074 4.305455 0.000000 40 H 4.763434 4.299929 4.958039 2.472622 0.000000 41 H 8.202912 8.801841 10.083028 7.316484 5.416419 42 H 11.087517 12.242351 13.914924 11.559029 9.475973 43 H 9.723341 11.167075 13.133761 11.532188 9.223508 44 H 6.023993 7.103773 9.055177 8.290380 6.096549 45 H 4.826038 5.525875 7.338693 6.660668 4.587080 46 H 5.803181 6.868335 8.444959 6.372325 4.036985 47 H 5.371104 6.958224 8.858561 7.544032 5.157563 48 H 6.700432 8.105755 9.917393 8.081608 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082746 1.772408 0.000000 46 H 3.490526 6.393287 6.056407 4.762143 4.403924 47 H 4.891522 6.870332 5.982148 4.904016 4.822614 48 H 3.550590 5.129140 4.542108 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612845664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000043 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2370 2261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000059 0.000000588 0.000000185 2 9 0.000000314 0.000001058 0.000000624 3 9 -0.000000328 0.000000518 -0.000000028 4 8 -0.000000059 0.000000034 -0.000000285 5 7 0.000000604 -0.000000132 0.000000334 6 7 0.000000707 -0.000000510 0.000000435 7 7 0.000000848 -0.000000436 0.000000482 8 7 -0.000000222 0.000000067 0.000000013 9 7 -0.000000398 -0.000002053 -0.000001066 10 6 0.000000763 -0.000000746 0.000000255 11 6 0.000000873 0.000000063 0.000000672 12 6 0.000000485 0.000000028 0.000000350 13 6 0.000000050 0.000000427 0.000000196 14 6 -0.000000103 0.000000619 0.000000142 15 6 -0.000000546 0.000000726 -0.000000077 16 6 -0.000000187 0.000000320 -0.000000099 17 6 0.000000081 0.000000186 -0.000000101 18 6 -0.000000167 -0.000000312 0.000000057 19 6 -0.000000511 -0.000001646 -0.000001043 20 6 -0.000000233 -0.000000474 -0.000000375 21 6 -0.000000098 -0.000000741 -0.000000499 22 6 -0.000000006 -0.000001135 -0.000000569 23 6 -0.000000375 -0.000001285 -0.000000748 24 6 -0.000000502 -0.000001145 -0.000000725 25 6 -0.000000368 -0.000000744 -0.000000449 26 6 0.000000027 0.000000536 0.000000276 27 6 -0.000000027 0.000000404 -0.000000043 28 6 -0.000000199 0.000000641 0.000000144 29 6 -0.000000003 0.000000987 0.000000379 30 6 0.000000187 0.000001112 0.000000480 31 6 0.000000026 0.000001000 0.000000422 32 1 0.000000870 -0.000001007 0.000000259 33 1 0.000000800 0.000000245 0.000000713 34 1 -0.000000239 -0.000000149 0.000000025 35 1 0.000000004 0.000000905 0.000000322 36 1 0.000000018 0.000000130 0.000000024 37 1 0.000000046 -0.000000550 -0.000000181 38 1 -0.000000054 -0.000001241 -0.000000541 39 1 -0.000000608 -0.000001286 -0.000000889 40 1 -0.000000484 -0.000000627 -0.000000583 41 1 -0.000000245 0.000000156 -0.000000116 42 1 -0.000000038 0.000001137 0.000000429 43 1 0.000000252 0.000001389 0.000000731 44 1 0.000000567 0.000000425 0.000000543 45 1 0.000000443 0.000000035 0.000000392 46 1 -0.000000664 0.000000537 -0.000000295 47 1 -0.000000680 0.000000953 -0.000000131 48 1 -0.000000558 0.000000992 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000053 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 1.32D-11 DEPred=-1.57D-11 R=-8.39D-01 Trust test=-8.39D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00293 0.00323 0.00414 0.00662 Eigenvalues --- 0.00808 0.00957 0.01135 0.01367 0.01633 Eigenvalues --- 0.01805 0.01917 0.02049 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02422 Eigenvalues --- 0.02497 0.02519 0.03247 0.04636 0.04676 Eigenvalues --- 0.04953 0.05135 0.05445 0.05552 0.05596 Eigenvalues --- 0.05805 0.05943 0.06705 0.06871 0.07240 Eigenvalues --- 0.07445 0.08569 0.08596 0.09790 0.12715 Eigenvalues --- 0.14954 0.15558 0.15764 0.15876 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16017 0.16066 0.16157 0.16824 0.18323 Eigenvalues --- 0.18961 0.19456 0.20718 0.22016 0.22180 Eigenvalues --- 0.22426 0.22903 0.23272 0.23388 0.23971 Eigenvalues --- 0.24458 0.24684 0.24896 0.24929 0.25025 Eigenvalues --- 0.25144 0.25276 0.25798 0.25997 0.27515 Eigenvalues --- 0.27762 0.29460 0.29786 0.30661 0.31475 Eigenvalues --- 0.32826 0.33665 0.34455 0.34509 0.34551 Eigenvalues --- 0.34678 0.34768 0.34818 0.35330 0.35395 Eigenvalues --- 0.35419 0.35479 0.35490 0.35498 0.35589 Eigenvalues --- 0.35755 0.35878 0.35977 0.36562 0.36857 Eigenvalues --- 0.40276 0.40366 0.41009 0.41892 0.42441 Eigenvalues --- 0.42993 0.44507 0.45512 0.45996 0.46725 Eigenvalues --- 0.46871 0.46959 0.47570 0.47770 0.48104 Eigenvalues --- 0.48360 0.48855 0.49352 0.51588 0.52281 Eigenvalues --- 0.52880 0.54007 0.54646 0.56602 0.59596 Eigenvalues --- 0.62800 0.68271 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.11576461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80093386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -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 0.000032 0.000004 NO Predicted change in Energy=-1.875824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976549 6.695303 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386829 9.360413 -0.036205 4 8 0 1.081051 8.426428 4.479426 5 7 0 1.111857 11.203955 5.090589 6 7 0 2.122271 10.931485 5.941107 7 7 0 2.691556 12.622697 4.553003 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765477 4.212465 11.970509 10 6 0 3.042660 11.807036 5.579355 11 6 0 1.468292 12.209232 4.271961 12 6 0 -0.110366 10.433907 5.116127 13 6 0 -0.055272 9.193677 4.184158 14 6 0 -1.352873 8.342776 4.378975 15 6 0 -1.366033 7.118858 3.456107 16 6 0 -1.475979 7.894148 5.808418 17 6 0 -2.183958 7.277345 8.050467 18 6 0 -0.864673 7.031821 7.769170 19 6 0 2.980413 4.692541 11.260196 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115364 6.360408 10.059265 22 6 0 0.815477 5.786781 10.908721 23 6 0 2.015186 5.282244 10.387342 24 6 0 2.268705 5.360254 9.011656 25 6 0 1.328084 5.933244 8.170915 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720095 0.665689 29 6 0 0.335907 10.505880 0.054370 30 6 0 -0.782583 10.869139 0.796872 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999941 11.861959 6.080454 33 1 0 0.813882 12.605661 3.508087 34 1 0 0.898239 7.980062 5.329390 35 1 0 -2.211523 8.977193 4.142400 36 1 0 -2.733955 7.069978 8.957255 37 1 0 -1.029248 6.767118 10.479603 38 1 0 0.623767 5.734291 11.974971 39 1 0 3.197103 4.969620 8.608941 40 1 0 1.518948 5.987352 7.104986 41 1 0 1.958263 8.675604 2.423278 42 1 0 0.459449 10.823638 -0.974776 43 1 0 -1.569419 11.481996 0.371147 44 1 0 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6.333733 9.519743 4.973229 5.919589 18 C 2.540648 6.346715 8.770318 4.068560 5.337431 19 C 8.183196 11.567644 12.237240 7.970466 9.162645 20 C 3.979691 7.629874 9.467412 4.744954 6.048053 21 C 4.695276 8.721831 10.824949 6.069139 7.046543 22 C 6.069271 9.946340 11.620301 6.955150 7.955142 23 C 6.759253 10.210653 11.199103 6.757364 7.996140 24 C 6.292592 9.301364 9.893382 5.599380 7.131753 25 C 4.977813 7.982410 8.956743 4.461399 6.108646 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033114 4.670855 29 C 7.835309 3.614989 2.350868 4.945754 5.143238 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602069 1.352690 4.066142 3.684556 3.675209 32 H 7.998600 6.913348 6.802454 4.783940 3.123112 33 H 6.772226 3.405400 5.056461 4.298938 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239775 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419136 8.734483 11.356803 6.573339 7.301460 38 H 6.765954 10.809613 12.669866 7.977462 8.806258 39 H 7.118197 9.739999 9.730064 5.786198 7.456137 40 H 4.921978 7.361051 7.945273 3.610319 5.606823 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595522 5.990102 6.112195 43 H 7.364055 2.554662 4.507654 5.765366 5.435041 44 H 4.146934 2.310669 6.149664 3.359328 2.072148 45 H 3.494179 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648768 5.471445 2.622217 5.176641 47 H 3.462242 4.386563 6.570014 3.939971 5.954553 48 H 4.608826 3.468109 4.877592 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441950 6.430447 0.000000 9 N 9.176004 11.265199 7.627345 0.000000 10 C 1.320821 1.357194 5.735716 9.952226 0.000000 11 C 2.201448 1.321481 5.662893 11.335474 2.085588 12 C 2.431634 3.599816 3.369514 10.035489 3.470106 13 C 3.293712 4.409000 2.965450 10.001892 4.286421 14 C 4.606333 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169196 10.357343 6.776708 16 C 4.710672 6.426787 1.304369 8.888139 5.981744 17 C 6.028743 8.035899 2.305422 7.756030 7.344523 18 C 5.241281 7.365350 1.377538 6.858447 6.547153 19 C 8.243393 10.390247 6.482230 1.162473 9.104496 20 C 5.629722 7.866685 2.461138 5.389760 6.853448 21 C 6.546830 8.798522 3.730683 4.829849 7.727125 22 C 7.269999 9.520745 4.875019 3.508328 8.343018 23 C 7.189882 9.401023 5.085714 2.591209 8.169783 24 C 6.363044 8.532378 4.248313 3.508925 7.344433 25 C 5.530388 7.726391 2.867737 4.831033 6.645102 26 C 4.018411 4.363598 4.421631 11.335526 4.647801 27 C 4.390744 4.473070 5.177745 11.501343 4.770322 28 C 5.474852 5.047114 6.527006 12.814547 5.615789 29 C 6.166515 5.501608 7.202099 13.905516 6.288480 30 C 5.908064 5.408616 6.683598 13.778473 6.195505 31 C 4.902782 4.859090 5.358745 12.559741 5.424610 32 H 2.100200 2.150279 6.356488 9.657250 1.081898 33 H 3.230222 2.148906 6.155656 12.278853 3.145697 34 H 3.253206 5.037144 1.906145 8.155998 4.393945 35 H 5.082949 6.123600 3.320578 10.941044 6.138346 36 H 6.898645 8.925597 3.349417 7.712827 8.198731 37 H 6.918957 9.124515 4.072010 5.633689 8.123646 38 H 8.103324 10.334965 5.833620 3.490891 9.145118 39 H 6.619399 8.676163 4.888210 3.492345 7.480140 40 H 5.114984 7.205236 2.520749 5.645390 6.206284 41 H 4.182227 4.544556 4.920422 10.692766 4.576309 42 H 7.113793 6.226978 8.275439 14.906972 7.113135 43 H 6.704930 6.078241 7.445183 14.691915 6.964363 44 H 3.259530 3.955644 4.080142 10.965264 4.116266 45 H 2.520537 4.186044 2.760344 9.209022 3.749202 46 H 5.634721 6.959105 2.985593 9.629333 6.662575 47 H 6.634063 7.914755 3.468625 10.539993 7.738554 48 H 6.076982 6.932221 4.175832 11.318495 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669241 4.379703 4.263925 3.667474 4.342977 19 C 10.374130 8.959117 8.918852 8.913629 9.256479 20 C 7.385880 5.359522 5.276053 4.929758 5.473960 21 C 8.379117 6.405313 6.522876 6.142224 6.763218 22 C 9.258544 7.483790 7.588471 7.339785 7.878761 23 C 9.256357 7.670939 7.620078 7.537318 7.927661 24 C 8.367429 6.824740 6.587924 6.593406 6.867906 25 C 7.389826 5.626440 5.332760 5.231844 5.558180 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619729 3.661342 28 C 4.385134 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081902 4.350867 5.121836 5.093165 30 C 4.351843 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456891 5.211566 6.628144 7.627443 33 H 1.081163 2.855967 3.585266 4.860603 5.904214 34 H 4.396475 2.661601 1.921874 2.470295 3.062318 35 H 4.899378 2.735876 2.167493 1.093495 2.153895 36 H 8.125440 5.740513 5.870936 4.948540 5.668883 37 H 8.624913 6.561749 6.816850 6.309128 7.040358 38 H 10.098240 8.346801 8.551328 8.271062 8.857053 39 H 8.614532 7.279940 6.928153 7.069164 7.210626 40 H 6.836694 5.136348 4.614100 4.607224 4.787247 41 H 4.017988 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172668 6.057268 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544864 10.512414 7.360064 28 C 6.122626 8.522814 7.897537 11.846705 8.739653 29 C 6.573671 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719735 9.088214 31 C 4.527862 6.852908 6.606898 11.480081 7.760466 32 H 6.767808 7.946083 7.060203 8.903354 7.156347 33 H 5.721307 7.616509 7.214019 11.287450 8.078927 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779755 4.033550 2.685834 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638031 10.050810 9.622253 13.915464 10.609270 43 H 6.515006 8.776599 8.662071 13.615030 9.866118 44 H 3.376875 5.133298 5.001510 9.872617 6.121871 45 H 2.554098 3.920870 3.531980 8.118959 4.475595 46 H 2.763860 4.791782 4.182567 8.565566 5.078201 47 H 2.689353 4.480413 4.393033 9.430164 5.579020 48 H 3.434340 5.703709 5.399251 10.233843 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070254 9.022088 7.912763 6.702741 27 C 8.693418 9.600039 9.352074 8.129145 7.045225 28 C 10.076179 10.982951 10.710596 9.465844 8.406513 29 C 10.839119 11.845540 11.699430 10.509336 9.368656 30 C 10.323070 11.429509 11.446311 10.350887 9.121101 31 C 8.969704 10.100046 10.178342 9.135334 7.873684 32 H 7.939379 8.388132 8.110560 7.339025 6.830703 33 H 9.098606 10.063127 10.119275 9.214212 8.156440 34 H 5.101215 5.995521 5.840263 4.722357 3.528242 35 H 6.800789 8.069979 8.397440 7.540845 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657046 7.382048 6.399452 42 H 11.916413 12.911785 12.736761 11.526092 10.407408 43 H 11.054618 12.213258 12.313020 11.263450 10.001027 44 H 7.088680 8.245774 8.555159 7.777028 6.541177 45 H 5.419224 6.517939 6.812314 6.091331 4.901678 46 H 6.433293 7.420278 7.299579 6.144507 4.914668 47 H 6.774067 7.930399 8.086418 7.124046 5.812605 48 H 7.826018 8.928284 8.927713 7.816116 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418579 7.181767 7.195448 33 H 3.147787 3.670840 4.079437 4.070098 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306288 9.593964 10.024511 9.210501 37 H 8.335467 9.140077 10.509868 11.159187 10.518683 38 H 10.049665 10.625019 12.010141 12.843351 12.381211 39 H 8.134274 8.165554 9.447863 10.583823 10.567433 40 H 5.881502 6.107375 7.446204 8.457414 8.301879 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732559 5.438118 5.221128 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187454 3.923818 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025313 4.971964 0.000000 35 H 2.829409 7.117598 4.766677 3.474742 0.000000 36 H 7.850808 8.751252 8.539576 5.213683 5.205115 37 H 9.141900 8.402539 9.278348 5.631264 6.814861 38 H 11.035687 9.148344 10.905962 7.020155 8.938929 39 H 9.429379 7.385265 9.487233 5.010288 8.078605 40 H 7.113876 6.458792 7.565502 2.740239 5.624275 41 H 3.368889 5.262722 4.234592 3.170633 4.520337 42 H 3.389604 7.961750 4.837074 6.929716 6.060440 43 H 2.135748 7.984881 4.096722 6.552637 4.572602 44 H 2.806358 5.153964 2.677122 3.641732 2.557114 45 H 4.104364 4.598883 3.786520 2.554961 3.024760 46 H 4.246115 7.405612 6.244751 2.639684 3.062176 47 H 4.424437 8.587074 6.821998 3.871227 2.512315 48 H 3.062604 7.870492 5.725148 3.737172 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801812 10.083007 7.316520 5.416463 42 H 11.087516 12.242318 13.914898 11.559062 9.476009 43 H 9.723337 11.167038 13.133732 11.532216 9.223540 44 H 6.023972 7.103700 9.055119 8.290413 6.096595 45 H 4.826022 5.525800 7.338634 6.660702 4.587132 46 H 5.803189 6.868352 8.444976 6.372317 4.036969 47 H 5.371117 6.958256 8.858590 7.544017 5.157537 48 H 6.700439 8.105764 9.917403 8.081606 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393295 6.056412 4.762141 4.403924 47 H 4.891527 6.870338 5.982151 4.904012 4.822615 48 H 3.550593 5.129147 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613280022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000044 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3186 450. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000036 0.000000523 0.000000302 2 9 0.000000331 0.000001037 0.000000635 3 9 -0.000000282 0.000000483 -0.000000060 4 8 -0.000000083 -0.000000062 -0.000000078 5 7 0.000000509 -0.000000135 0.000000445 6 7 0.000000654 -0.000000492 0.000000274 7 7 0.000001002 -0.000000445 0.000000592 8 7 -0.000000114 -0.000000062 -0.000000328 9 7 -0.000000500 -0.000001997 -0.000001157 10 6 0.000000837 -0.000000642 0.000000317 11 6 0.000000769 -0.000000119 0.000000527 12 6 0.000000438 0.000000212 0.000000354 13 6 0.000000040 0.000000381 0.000000129 14 6 -0.000000195 0.000000472 0.000000083 15 6 -0.000000510 0.000000864 -0.000000077 16 6 -0.000000094 0.000000498 0.000000189 17 6 -0.000000218 0.000000169 0.000000020 18 6 -0.000000160 0.000000012 -0.000000186 19 6 -0.000000309 -0.000001746 -0.000000867 20 6 -0.000000174 -0.000000585 -0.000000381 21 6 -0.000000118 -0.000000698 -0.000000297 22 6 -0.000000238 -0.000001120 -0.000000535 23 6 -0.000000299 -0.000001338 -0.000000708 24 6 -0.000000403 -0.000001089 -0.000000777 25 6 -0.000000426 -0.000000717 -0.000000646 26 6 0.000000011 0.000000563 0.000000222 27 6 -0.000000166 0.000000418 0.000000109 28 6 -0.000000197 0.000000667 0.000000130 29 6 0.000000004 0.000000973 0.000000352 30 6 0.000000137 0.000001115 0.000000566 31 6 0.000000163 0.000000897 0.000000479 32 1 0.000000864 -0.000001017 0.000000263 33 1 0.000000807 0.000000256 0.000000677 34 1 -0.000000089 -0.000000153 -0.000000137 35 1 -0.000000031 0.000000857 0.000000319 36 1 -0.000000057 0.000000090 0.000000010 37 1 0.000000037 -0.000000607 -0.000000192 38 1 -0.000000086 -0.000001266 -0.000000533 39 1 -0.000000557 -0.000001272 -0.000000932 40 1 -0.000000452 -0.000000568 -0.000000578 41 1 -0.000000256 0.000000154 -0.000000118 42 1 -0.000000042 0.000001143 0.000000404 43 1 0.000000242 0.000001398 0.000000709 44 1 0.000000571 0.000000446 0.000000609 45 1 0.000000466 0.000000016 0.000000334 46 1 -0.000000662 0.000000540 -0.000000290 47 1 -0.000000651 0.000000978 -0.000000121 48 1 -0.000000548 0.000000969 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 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= -2.00D-11 DEPred=-1.88D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00298 0.00323 0.00416 0.00671 Eigenvalues --- 0.00806 0.00954 0.01126 0.01373 0.01633 Eigenvalues --- 0.01806 0.01916 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02185 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02420 Eigenvalues --- 0.02497 0.02518 0.03245 0.04630 0.04677 Eigenvalues --- 0.04928 0.05128 0.05447 0.05553 0.05596 Eigenvalues --- 0.05778 0.05934 0.06708 0.06877 0.07237 Eigenvalues --- 0.07446 0.08559 0.08594 0.09791 0.12723 Eigenvalues --- 0.15001 0.15558 0.15762 0.15857 0.15959 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16018 0.16067 0.16159 0.16843 0.18260 Eigenvalues --- 0.18930 0.19437 0.20713 0.22010 0.22125 Eigenvalues --- 0.22397 0.22904 0.23276 0.23387 0.23975 Eigenvalues --- 0.24448 0.24688 0.24896 0.24926 0.25026 Eigenvalues --- 0.25140 0.25285 0.25800 0.25965 0.27559 Eigenvalues --- 0.27764 0.29471 0.29800 0.30686 0.31474 Eigenvalues --- 0.32839 0.33668 0.34452 0.34509 0.34551 Eigenvalues --- 0.34671 0.34760 0.34817 0.35330 0.35398 Eigenvalues --- 0.35419 0.35479 0.35491 0.35497 0.35596 Eigenvalues --- 0.35755 0.35885 0.35976 0.36563 0.36852 Eigenvalues --- 0.40275 0.40359 0.41016 0.41897 0.42442 Eigenvalues --- 0.43007 0.44490 0.45516 0.45957 0.46728 Eigenvalues --- 0.46879 0.46959 0.47571 0.47770 0.48105 Eigenvalues --- 0.48385 0.48898 0.49307 0.51500 0.52287 Eigenvalues --- 0.52866 0.54005 0.54636 0.56611 0.59608 Eigenvalues --- 0.62860 0.68244 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.70652038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77164651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-9.331637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976552 6.695307 2 9 0 -1.994933 10.815066 2.800227 3 9 0 2.386820 9.360398 -0.036208 4 8 0 1.081049 8.426432 4.479428 5 7 0 1.111863 11.203956 5.090586 6 7 0 2.122269 10.931490 5.941115 7 7 0 2.691576 12.622680 4.552995 8 7 0 -0.489685 7.380882 6.490442 9 7 0 3.765482 4.212466 11.970504 10 6 0 3.042667 11.807030 5.579360 11 6 0 1.468311 12.209220 4.271949 12 6 0 -0.110365 10.433915 5.116125 13 6 0 -0.055274 9.193682 4.184160 14 6 0 -1.352876 8.342784 4.378979 15 6 0 -1.366038 7.118864 3.456113 16 6 0 -1.475980 7.894157 5.808424 17 6 0 -2.183960 7.277345 8.050469 18 6 0 -0.864674 7.031825 7.769173 19 6 0 2.980417 4.692543 11.260193 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115381 6.360371 10.059262 22 6 0 0.815461 5.786743 10.908716 23 6 0 2.015187 5.282245 10.387340 24 6 0 2.268723 5.360294 9.011660 25 6 0 1.328100 5.933284 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289556 1.978182 28 6 0 1.299768 9.720085 0.665687 29 6 0 0.335902 10.505870 0.054367 30 6 0 -0.782586 10.869134 0.796869 31 6 0 -0.895173 10.438613 2.108432 32 1 0 3.999944 11.861952 6.080465 33 1 0 0.813910 12.605645 3.508064 34 1 0 0.898238 7.980068 5.329393 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733959 7.069976 8.957256 37 1 0 -1.029280 6.767049 10.479598 38 1 0 0.623737 5.734222 11.974962 39 1 0 3.197134 4.969690 8.608947 40 1 0 1.518977 5.987421 7.104995 41 1 0 1.958257 8.675598 2.423278 42 1 0 0.459442 10.823624 -0.974781 43 1 0 -1.569421 11.481991 0.371143 44 1 0 -0.941490 11.084454 4.839069 45 1 0 -0.251447 10.109604 6.148625 46 1 0 -0.485088 6.498892 3.638104 47 1 0 -2.260444 6.516997 3.635715 48 1 0 -1.365588 7.427196 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792525 0.000000 5 N 5.441310 3.879325 5.595377 2.844135 0.000000 6 N 5.930894 5.179777 6.186009 3.081555 1.348539 7 N 7.626729 5.320059 5.638807 4.495298 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374980 9 N 9.342829 12.683481 13.136325 9.004438 10.161491 10 C 7.211361 5.838234 6.160417 4.060324 2.081009 11 C 6.590736 4.012940 5.245919 3.808216 1.344537 12 C 4.083924 3.010026 5.825367 2.419677 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874925 2.437432 3.842867 15 C 3.712551 3.806259 5.595062 2.957219 5.049700 16 C 1.734644 4.224958 7.157570 2.930520 4.262276 17 C 1.713058 6.333738 9.519742 4.973230 5.919597 18 C 2.540648 6.346718 8.770316 4.068561 5.337435 19 C 8.183197 11.567645 12.237234 7.970464 9.162644 20 C 3.979691 7.629876 9.467409 4.744954 6.048057 21 C 4.695275 8.721847 10.824957 6.069152 7.046573 22 C 6.069271 9.946353 11.620307 6.955159 7.955168 23 C 6.759254 10.210655 11.199098 6.757363 7.996141 24 C 6.292593 9.301355 9.893366 5.599366 7.131727 25 C 4.977815 7.982399 8.956727 4.461383 6.108617 26 C 5.260833 2.372492 3.623977 2.357389 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835310 3.614989 2.350868 4.945753 5.143243 30 C 6.922375 2.342254 3.607692 4.795954 4.705003 31 C 5.602072 1.352690 4.066142 3.684555 3.675213 32 H 7.998600 6.913355 6.802472 4.783938 3.123112 33 H 6.772242 3.405408 5.056436 4.298922 2.134920 34 H 4.097114 4.775388 5.736799 0.977293 3.239772 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036986 6.843337 37 H 4.419136 8.734510 11.356821 6.573362 7.301513 38 H 6.765953 10.809633 12.669878 7.977478 8.806298 39 H 7.118199 9.739980 9.730037 5.786174 7.456091 40 H 4.921980 7.361029 7.945244 3.610285 5.606766 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112199 43 H 7.364058 2.554662 4.507654 5.765365 5.435047 44 H 4.146947 2.310669 6.149663 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471438 2.622217 5.176638 47 H 3.462236 4.386563 6.570009 3.939971 5.954552 48 H 4.608822 3.468107 4.877587 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441946 6.430441 0.000000 9 N 9.175999 11.265186 7.627345 0.000000 10 C 1.320821 1.357194 5.735710 9.952215 0.000000 11 C 2.201448 1.321481 5.662889 11.335468 2.085588 12 C 2.431634 3.599816 3.369517 10.035493 3.470106 13 C 3.293715 4.408996 2.965450 10.001892 4.286421 14 C 4.606332 5.891127 2.475606 10.044319 5.723872 15 C 5.734077 6.925270 3.169195 10.357340 6.776706 16 C 4.710669 6.426785 1.304369 8.888139 5.981740 17 C 6.028744 8.035906 2.305422 7.756031 7.344525 18 C 5.241280 7.365350 1.377538 6.858448 6.547151 19 C 8.243389 10.390237 6.482229 1.162473 9.104486 20 C 5.629721 7.866683 2.461138 5.389761 6.853443 21 C 6.546857 8.798552 3.730687 4.829849 7.727152 22 C 7.270023 9.520769 4.875022 3.508328 8.343041 23 C 7.189879 9.401015 5.085714 2.591209 8.169774 24 C 6.363012 8.532336 4.248309 3.508925 7.344391 25 C 5.530353 7.726350 2.867733 4.831033 6.645060 26 C 4.018419 4.363597 4.421631 11.335525 4.647807 27 C 4.390756 4.473065 5.177743 11.501339 4.770330 28 C 5.474866 5.047113 6.527005 12.814543 5.615801 29 C 6.166528 5.501612 7.202098 13.905513 6.288493 30 C 5.908074 5.408623 6.683597 13.778472 6.195517 31 C 4.902790 4.859095 5.358745 12.559740 5.424619 32 H 2.100200 2.150279 6.356481 9.657234 1.081898 33 H 3.230222 2.148906 6.155655 12.278848 3.145697 34 H 3.253206 5.037133 1.906145 8.155996 4.393938 35 H 5.082949 6.123602 3.320578 10.941044 6.138347 36 H 6.898648 8.925607 3.349417 7.712831 8.198735 37 H 6.919007 9.124572 4.072017 5.633688 8.123700 38 H 8.103363 10.335009 5.833623 3.490891 9.145159 39 H 6.619344 8.676094 4.888205 3.492345 7.480072 40 H 5.114919 7.205162 2.520740 5.645390 6.206210 41 H 4.182239 4.544547 4.920420 10.692760 4.576315 42 H 7.113807 6.226984 8.275437 14.906968 7.113149 43 H 6.704940 6.078252 7.445182 14.691915 6.964375 44 H 3.259528 3.955647 4.080148 10.965271 4.116267 45 H 2.520533 4.186045 2.760348 9.209030 3.749200 46 H 5.634722 6.959094 2.985592 9.629329 6.662571 47 H 6.634063 7.914750 3.468624 10.539989 7.738552 48 H 6.076986 6.932216 4.175831 11.318492 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519009 1.503241 2.479220 17 C 7.206920 4.782688 4.811653 3.912249 4.669285 18 C 6.669245 4.379711 4.263928 3.667474 4.342974 19 C 10.374125 8.959121 8.918852 8.913629 9.256476 20 C 7.385881 5.359529 5.276055 4.929758 5.473957 21 C 8.379148 6.405341 6.522890 6.142228 6.763211 22 C 9.258570 7.483814 7.588483 7.339788 7.878755 23 C 9.256354 7.670945 7.620079 7.537317 7.927658 24 C 8.367396 6.824726 6.587912 6.593402 6.867907 25 C 7.389792 5.626423 5.332746 5.231839 5.558182 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661338 28 C 4.385126 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121834 5.093161 30 C 4.351844 4.392866 3.848358 4.420316 4.634277 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585258 4.860600 5.904205 34 H 4.396465 2.661602 1.921875 2.470296 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624970 6.561795 6.816875 6.309136 7.040349 38 H 10.098283 8.346836 8.551346 8.271067 8.857044 39 H 8.614475 7.279911 6.928132 7.069157 7.210630 40 H 6.836630 5.136309 4.614071 4.607215 4.787255 41 H 4.017974 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172666 6.057264 43 H 4.997296 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281204 6.755867 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122625 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088215 31 C 4.527862 6.852911 6.606900 11.480080 7.760468 32 H 6.767803 7.946082 7.060197 8.903339 7.156340 33 H 5.721308 7.616524 7.214025 11.287446 8.078931 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183319 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033555 2.685834 4.591099 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893309 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776602 8.662072 13.615030 9.866120 44 H 3.376881 5.133313 5.001521 9.872624 6.121882 45 H 2.554100 3.920881 3.531990 8.118967 4.475605 46 H 2.763860 4.791777 4.182563 8.565562 5.078197 47 H 2.689352 4.480405 4.393028 9.430160 5.579015 48 H 3.434340 5.703705 5.399249 10.233840 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022088 7.912751 6.702728 27 C 8.693428 9.600047 9.352071 8.129130 7.045209 28 C 10.076189 10.982959 10.710593 9.465829 8.406498 29 C 10.839131 11.845550 11.699428 10.509322 9.368642 30 C 10.323083 11.429520 11.446310 10.350874 9.121088 31 C 8.969718 10.100058 10.178343 9.135322 7.873671 32 H 7.939404 8.388153 8.110548 7.338977 6.830657 33 H 9.098638 10.063154 10.119274 9.214182 8.156410 34 H 5.101226 5.995530 5.840262 4.722344 3.528227 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657042 7.382032 6.399435 42 H 11.916423 12.911794 12.736759 11.526077 10.407394 43 H 11.054631 12.213270 12.313021 11.263439 10.001015 44 H 7.088712 8.245801 8.555167 7.777017 6.541164 45 H 5.419257 6.517967 6.812322 6.091319 4.901663 46 H 6.433284 7.420269 7.299576 6.144508 4.914671 47 H 6.774052 7.930385 8.086414 7.124051 5.812612 48 H 7.826013 8.928279 8.927711 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600740 6.418595 7.181784 7.195462 33 H 3.147773 3.670817 4.079415 4.070082 3.593723 34 H 3.193343 3.609399 4.993900 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335490 9.140098 10.509888 11.159209 10.518708 38 H 10.049682 10.625033 12.010155 12.843367 12.381229 39 H 8.134251 8.165528 9.447838 10.583798 10.567411 40 H 5.881474 6.107345 7.446175 8.457388 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221124 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923813 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462593 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025308 4.971952 0.000000 35 H 2.829409 7.117599 4.766681 3.474743 0.000000 36 H 7.850811 8.751252 8.539595 5.213685 5.205115 37 H 9.141925 8.402590 9.278407 5.631284 6.814872 38 H 11.035706 9.148385 10.906006 7.020168 8.938935 39 H 9.429358 7.385188 9.487179 5.010267 8.078597 40 H 7.113850 6.458713 7.565442 2.740204 5.624265 41 H 3.368889 5.262732 4.234567 3.170631 4.520337 42 H 3.389604 7.961769 4.837059 6.929715 6.060440 43 H 2.135748 7.984895 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677130 3.641735 2.557117 45 H 4.104362 4.598880 3.786524 2.554964 3.024758 46 H 4.246112 7.405609 6.244736 2.639684 3.062175 47 H 4.424435 8.587072 6.821992 3.871226 2.512315 48 H 3.062601 7.870495 5.725137 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801831 10.083020 7.316492 5.416431 42 H 11.087517 12.242340 13.914914 11.559037 9.475982 43 H 9.723340 11.167063 13.133750 11.532195 9.223517 44 H 6.023989 7.103750 9.055158 8.290388 6.096562 45 H 4.826034 5.525851 7.338673 6.660677 4.587095 46 H 5.803183 6.868340 8.444964 6.372323 4.036980 47 H 5.371107 6.958234 8.858571 7.544028 5.157555 48 H 6.700434 8.105759 9.917397 8.081607 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490527 6.393289 6.056409 4.762143 4.403924 47 H 4.891523 6.870334 5.982149 4.904015 4.822615 48 H 3.550590 5.129142 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614324672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000028 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2027 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 964. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 580. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000052 0.000000621 0.000000152 2 9 0.000000327 0.000001054 0.000000617 3 9 -0.000000305 0.000000508 -0.000000048 4 8 -0.000000127 0.000000039 -0.000000159 5 7 0.000000729 -0.000000043 0.000000348 6 7 0.000000629 -0.000000544 0.000000347 7 7 0.000000825 -0.000000364 0.000000409 8 7 -0.000000267 0.000000123 -0.000000007 9 7 -0.000000417 -0.000002045 -0.000001080 10 6 0.000000772 -0.000000795 0.000000371 11 6 0.000000771 -0.000000031 0.000000632 12 6 0.000000478 0.000000079 0.000000388 13 6 0.000000066 0.000000378 0.000000157 14 6 -0.000000115 0.000000635 0.000000164 15 6 -0.000000546 0.000000735 -0.000000100 16 6 -0.000000143 0.000000283 -0.000000035 17 6 0.000000054 0.000000173 -0.000000030 18 6 -0.000000130 -0.000000294 -0.000000105 19 6 -0.000000456 -0.000001674 -0.000000997 20 6 -0.000000234 -0.000000485 -0.000000364 21 6 -0.000000080 -0.000000748 -0.000000400 22 6 -0.000000059 -0.000001117 -0.000000571 23 6 -0.000000381 -0.000001280 -0.000000772 24 6 -0.000000496 -0.000001137 -0.000000729 25 6 -0.000000331 -0.000000763 -0.000000496 26 6 0.000000047 0.000000554 0.000000220 27 6 -0.000000121 0.000000432 0.000000034 28 6 -0.000000157 0.000000612 0.000000166 29 6 -0.000000018 0.000000998 0.000000341 30 6 0.000000127 0.000001129 0.000000533 31 6 0.000000123 0.000000931 0.000000470 32 1 0.000000901 -0.000001000 0.000000274 33 1 0.000000842 0.000000232 0.000000737 34 1 -0.000000213 -0.000000104 -0.000000088 35 1 0.000000009 0.000000877 0.000000323 36 1 -0.000000015 0.000000122 0.000000051 37 1 0.000000030 -0.000000559 -0.000000189 38 1 -0.000000067 -0.000001250 -0.000000542 39 1 -0.000000597 -0.000001279 -0.000000902 40 1 -0.000000481 -0.000000614 -0.000000571 41 1 -0.000000254 0.000000167 -0.000000132 42 1 -0.000000036 0.000001144 0.000000405 43 1 0.000000249 0.000001394 0.000000717 44 1 0.000000578 0.000000410 0.000000568 45 1 0.000000446 0.000000036 0.000000355 46 1 -0.000000673 0.000000536 -0.000000299 47 1 -0.000000673 0.000000954 -0.000000132 48 1 -0.000000558 0.000000974 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000036 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= -1.05D-11 DEPred=-9.33D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00293 0.00323 0.00414 0.00661 Eigenvalues --- 0.00808 0.00957 0.01134 0.01370 0.01633 Eigenvalues --- 0.01806 0.01918 0.02048 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02422 Eigenvalues --- 0.02497 0.02518 0.03248 0.04638 0.04676 Eigenvalues --- 0.04949 0.05135 0.05446 0.05552 0.05596 Eigenvalues --- 0.05803 0.05943 0.06710 0.06871 0.07241 Eigenvalues --- 0.07445 0.08569 0.08596 0.09796 0.12719 Eigenvalues --- 0.14966 0.15559 0.15764 0.15872 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16018 0.16068 0.16158 0.16827 0.18318 Eigenvalues --- 0.18964 0.19445 0.20712 0.22016 0.22176 Eigenvalues --- 0.22422 0.22905 0.23273 0.23390 0.23974 Eigenvalues --- 0.24449 0.24687 0.24895 0.24923 0.25022 Eigenvalues --- 0.25137 0.25288 0.25799 0.25998 0.27519 Eigenvalues --- 0.27762 0.29468 0.29791 0.30665 0.31463 Eigenvalues --- 0.32829 0.33657 0.34455 0.34510 0.34551 Eigenvalues --- 0.34676 0.34761 0.34817 0.35331 0.35398 Eigenvalues --- 0.35419 0.35479 0.35491 0.35497 0.35597 Eigenvalues --- 0.35756 0.35881 0.35975 0.36563 0.36855 Eigenvalues --- 0.40281 0.40363 0.41002 0.41898 0.42443 Eigenvalues --- 0.43000 0.44492 0.45513 0.46009 0.46731 Eigenvalues --- 0.46882 0.46958 0.47570 0.47774 0.48105 Eigenvalues --- 0.48392 0.48871 0.49340 0.51533 0.52259 Eigenvalues --- 0.52834 0.53998 0.54614 0.56592 0.59606 Eigenvalues --- 0.62814 0.68259 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.27974618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78960964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 -0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D5 1.27932 -0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56102 0.00000 0.00000 0.00001 0.00001 -1.56101 D15 2.57659 0.00000 0.00000 0.00001 0.00001 2.57660 D16 0.53644 0.00000 0.00000 0.00001 0.00001 0.53645 D17 1.54051 0.00000 0.00000 0.00001 0.00001 1.54052 D18 -0.60507 0.00000 0.00000 0.00001 0.00001 -0.60505 D19 -2.64521 0.00000 0.00000 0.00001 0.00001 -2.64520 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00001 0.00001 0.92729 D31 3.04347 -0.00000 0.00000 0.00000 0.00000 3.04347 D32 -1.12614 0.00000 0.00000 0.00000 0.00000 -1.12613 D33 3.05566 0.00000 0.00000 0.00000 0.00000 3.05567 D34 -1.11134 -0.00000 0.00000 0.00000 0.00000 -1.11134 D35 1.00224 0.00000 0.00000 0.00000 0.00000 1.00224 D36 -1.13918 0.00000 0.00000 0.00000 0.00000 -1.13918 D37 0.97700 -0.00000 0.00000 0.00000 0.00000 0.97700 D38 3.09058 -0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 -0.00000 0.00000 0.00000 0.00000 -1.05419 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 0.00000 0.00000 0.00000 0.00000 1.02811 D45 1.01244 0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 -0.00000 0.00000 -0.00000 -0.00000 -2.11155 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 0.00000 0.00000 1.00726 D55 3.10225 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13042 -0.00000 0.00000 0.00000 0.00000 -1.13042 D58 0.96457 0.00000 0.00000 0.00000 0.00000 0.96457 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 -0.00000 0.00000 0.00000 0.00000 3.08693 D61 -1.10126 -0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36322 -0.00000 0.00000 -0.00001 -0.00001 2.36321 D64 -0.80572 -0.00000 0.00000 -0.00000 -0.00000 -0.80572 D65 -1.77099 -0.00000 0.00000 -0.00001 -0.00001 -1.77100 D66 1.34325 0.00000 0.00000 -0.00000 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3.13968 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 -0.00000 -0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-7.793146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976550 6.695304 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386828 9.360412 -0.036205 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111857 11.203956 5.090588 6 7 0 2.122271 10.931487 5.941108 7 7 0 2.691557 12.622697 4.553001 8 7 0 -0.489684 7.380875 6.490438 9 7 0 3.765477 4.212463 11.970508 10 6 0 3.042660 11.807037 5.579355 11 6 0 1.468293 12.209232 4.271960 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352873 8.342777 4.378975 15 6 0 -1.366032 7.118858 3.456108 16 6 0 -1.475979 7.894149 5.808419 17 6 0 -2.183957 7.277346 8.050467 18 6 0 -0.864672 7.031821 7.769170 19 6 0 2.980413 4.692540 11.260195 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115365 6.360405 10.059265 22 6 0 0.815476 5.786777 10.908721 23 6 0 2.015185 5.282243 10.387342 24 6 0 2.268706 5.360256 9.011656 25 6 0 1.328085 5.933247 8.170916 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665689 29 6 0 0.335906 10.505879 0.054370 30 6 0 -0.782583 10.869138 0.796871 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999941 11.861960 6.080454 33 1 0 0.813884 12.605660 3.508084 34 1 0 0.898239 7.980063 5.329391 35 1 0 -2.211523 8.977193 4.142401 36 1 0 -2.733955 7.069979 8.957255 37 1 0 -1.029251 6.767112 10.479603 38 1 0 0.623764 5.734285 11.974971 39 1 0 3.197105 4.969624 8.608941 40 1 0 1.518950 5.987357 7.104986 41 1 0 1.958263 8.675604 2.423279 42 1 0 0.459448 10.823636 -0.974776 43 1 0 -1.569419 11.481995 0.371147 44 1 0 -0.941495 11.084444 4.839074 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485082 6.498887 3.638099 47 1 0 -2.260439 6.516991 3.635707 48 1 0 -1.365581 7.427191 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879321 5.595374 2.844138 0.000000 6 N 5.930893 5.179773 6.185995 3.081553 1.348539 7 N 7.626722 5.320051 5.638810 4.495309 2.190268 8 N 2.553705 5.260900 7.402024 2.757637 4.374982 9 N 9.342828 12.683480 13.136331 9.004441 10.161494 10 C 7.211359 5.838228 6.160406 4.060328 2.081009 11 C 6.590726 4.012934 5.245928 3.808228 1.344537 12 C 4.083916 3.010026 5.825367 2.419676 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712555 3.806260 5.595067 2.957218 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346715 8.770318 4.068561 5.337432 19 C 8.183196 11.567644 12.237240 7.970466 9.162646 20 C 3.979691 7.629874 9.467412 4.744954 6.048055 21 C 4.695276 8.721833 10.824950 6.069141 7.046546 22 C 6.069271 9.946341 11.620302 6.955151 7.955146 23 C 6.759253 10.210653 11.199103 6.757365 7.996142 24 C 6.292592 9.301364 9.893381 5.599379 7.131753 25 C 4.977814 7.982409 8.956742 4.461398 6.108645 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648034 3.654773 28 C 7.588153 4.075574 1.343024 4.033114 4.670855 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704999 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998600 6.913349 6.802455 4.783940 3.123112 33 H 6.772227 3.405400 5.056459 4.298937 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239775 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419136 8.734485 11.356804 6.573341 7.301466 38 H 6.765953 10.809615 12.669867 7.977464 8.806262 39 H 7.118197 9.739997 9.730063 5.786197 7.456135 40 H 4.921978 7.361050 7.945271 3.610317 5.606819 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112195 43 H 7.364055 2.554662 4.507654 5.765366 5.435042 44 H 4.146934 2.310669 6.149664 3.359328 2.072148 45 H 3.494179 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648768 5.471444 2.622217 5.176641 47 H 3.462242 4.386563 6.570013 3.939971 5.954553 48 H 4.608826 3.468109 4.877591 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441950 6.430447 0.000000 9 N 9.176005 11.265200 7.627345 0.000000 10 C 1.320821 1.357194 5.735716 9.952228 0.000000 11 C 2.201448 1.321481 5.662893 11.335476 2.085588 12 C 2.431634 3.599816 3.369514 10.035491 3.470106 13 C 3.293713 4.409000 2.965450 10.001893 4.286420 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169195 10.357342 6.776708 16 C 4.710672 6.426787 1.304369 8.888139 5.981744 17 C 6.028743 8.035899 2.305422 7.756030 7.344523 18 C 5.241282 7.365351 1.377538 6.858447 6.547154 19 C 8.243395 10.390249 6.482230 1.162473 9.104498 20 C 5.629723 7.866686 2.461138 5.389760 6.853449 21 C 6.546834 8.798525 3.730684 4.829849 7.727129 22 C 7.270003 9.520748 4.875019 3.508328 8.343022 23 C 7.189884 9.401025 5.085714 2.591209 8.169784 24 C 6.363044 8.532376 4.248312 3.508925 7.344431 25 C 5.530387 7.726389 2.867737 4.831033 6.645100 26 C 4.018411 4.363597 4.421632 11.335527 4.647801 27 C 4.390745 4.473069 5.177745 11.501343 4.770323 28 C 5.474853 5.047114 6.527006 12.814548 5.615790 29 C 6.166516 5.501608 7.202099 13.905516 6.288481 30 C 5.908065 5.408616 6.683598 13.778473 6.195506 31 C 4.902782 4.859090 5.358745 12.559741 5.424611 32 H 2.100201 2.150279 6.356488 9.657252 1.081898 33 H 3.230222 2.148906 6.155657 12.278855 3.145697 34 H 3.253206 5.037143 1.906145 8.155998 4.393944 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898646 8.925598 3.349417 7.712827 8.198732 37 H 6.918962 9.124520 4.072010 5.633689 8.123652 38 H 8.103329 10.334970 5.833620 3.490891 9.145123 39 H 6.619397 8.676159 4.888210 3.492345 7.480137 40 H 5.114981 7.205231 2.520748 5.645390 6.206280 41 H 4.182228 4.544555 4.920422 10.692766 4.576309 42 H 7.113794 6.226978 8.275439 14.906972 7.113136 43 H 6.704931 6.078242 7.445183 14.691916 6.964364 44 H 3.259530 3.955644 4.080143 10.965266 4.116266 45 H 2.520536 4.186044 2.760345 9.209024 3.749202 46 H 5.634721 6.959104 2.985593 9.629331 6.662574 47 H 6.634063 7.914754 3.468625 10.539991 7.738554 48 H 6.076982 6.932220 4.175832 11.318494 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669242 4.379704 4.263926 3.667474 4.342977 19 C 10.374131 8.959118 8.918852 8.913629 9.256478 20 C 7.385881 5.359523 5.276054 4.929758 5.473960 21 C 8.379120 6.405316 6.522877 6.142224 6.763217 22 C 9.258547 7.483793 7.588473 7.339786 7.878760 23 C 9.256358 7.670941 7.620079 7.537317 7.927660 24 C 8.367428 6.824740 6.587923 6.593406 6.867905 25 C 7.389824 5.626440 5.332759 5.231843 5.558179 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619729 3.661341 28 C 4.385133 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585266 4.860603 5.904213 34 H 4.396474 2.661601 1.921874 2.470295 3.062318 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624919 6.561754 6.816852 6.309129 7.040357 38 H 10.098245 8.346804 8.551330 8.271062 8.857051 39 H 8.614529 7.279939 6.928152 7.069163 7.210625 40 H 6.836690 5.136346 4.614098 4.607223 4.787247 41 H 4.017987 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172668 6.057268 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544864 10.512414 7.360064 28 C 6.122626 8.522814 7.897537 11.846705 8.739653 29 C 6.573671 8.983914 8.545678 12.898017 9.538874 30 C 5.869154 8.214589 7.958938 12.719735 9.088214 31 C 4.527862 6.852908 6.606898 11.480081 7.760467 32 H 6.767808 7.946083 7.060203 8.903356 7.156348 33 H 5.721307 7.616510 7.214020 11.287451 8.078928 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737587 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264946 9.746830 6.893312 42 H 7.638031 10.050810 9.622253 13.915464 10.609270 43 H 6.515006 8.776599 8.662071 13.615030 9.866118 44 H 3.376875 5.133299 5.001512 9.872619 6.121872 45 H 2.554099 3.920871 3.531981 8.118960 4.475596 46 H 2.763860 4.791782 4.182566 8.565565 5.078200 47 H 2.689353 4.480412 4.393032 9.430163 5.579019 48 H 3.434340 5.703709 5.399251 10.233842 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070255 9.022089 7.912763 6.702741 27 C 8.693419 9.600040 9.352074 8.129145 7.045224 28 C 10.076180 10.982952 10.710596 9.465843 8.406512 29 C 10.839121 11.845541 11.699430 10.509335 9.368655 30 C 10.323071 11.429510 11.446311 10.350886 9.121100 31 C 8.969705 10.100047 10.178343 9.135333 7.873683 32 H 7.939382 8.388136 8.110562 7.339024 6.830701 33 H 9.098609 10.063131 10.119276 9.214212 8.156439 34 H 5.101216 5.995522 5.840263 4.722356 3.528242 35 H 6.800790 8.069979 8.397441 7.540844 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657046 7.382048 6.399451 42 H 11.916414 12.911786 12.736761 11.526091 10.407407 43 H 11.054619 12.213259 12.313021 11.263450 10.001026 44 H 7.088684 8.245777 8.555161 7.777028 6.541177 45 H 5.419228 6.517942 6.812316 6.091331 4.901678 46 H 6.433292 7.420276 7.299578 6.144506 4.914667 47 H 6.774065 7.930397 8.086417 7.124045 5.812605 48 H 7.826017 8.928283 8.927712 7.816115 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418580 7.181768 7.195448 33 H 3.147786 3.670838 4.079435 4.070096 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100475 36 H 7.294823 8.306288 9.593964 10.024511 9.210501 37 H 8.335469 9.140079 10.509870 11.159189 10.518686 38 H 10.049667 10.625020 12.010142 12.843352 12.381213 39 H 8.134272 8.165552 9.447862 10.583821 10.567432 40 H 5.881500 6.107372 7.446202 8.457412 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438117 5.221128 47 H 4.004046 4.723085 5.635246 5.956359 5.402244 48 H 2.662851 3.187454 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025313 4.971963 0.000000 35 H 2.829408 7.117598 4.766677 3.474742 0.000000 36 H 7.850808 8.751252 8.539578 5.213683 5.205115 37 H 9.141902 8.402544 9.278354 5.631266 6.814863 38 H 11.035689 9.148349 10.905967 7.020156 8.938929 39 H 9.429378 7.385261 9.487230 5.010287 8.078604 40 H 7.113874 6.458788 7.565498 2.740237 5.624274 41 H 3.368889 5.262723 4.234590 3.170633 4.520337 42 H 3.389604 7.961751 4.837073 6.929716 6.060440 43 H 2.135748 7.984882 4.096722 6.552637 4.572601 44 H 2.806358 5.153963 2.677123 3.641732 2.557114 45 H 4.104364 4.598883 3.786521 2.554961 3.024761 46 H 4.246115 7.405611 6.244749 2.639683 3.062176 47 H 4.424437 8.587074 6.821997 3.871226 2.512315 48 H 3.062604 7.870492 5.725147 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801814 10.083009 7.316518 5.416461 42 H 11.087516 12.242320 13.914900 11.559060 9.476007 43 H 9.723337 11.167040 13.133733 11.532215 9.223539 44 H 6.023973 7.103704 9.055123 8.290412 6.096593 45 H 4.826023 5.525804 7.338638 6.660701 4.587130 46 H 5.803189 6.868350 8.444974 6.372316 4.036969 47 H 5.371116 6.958253 8.858587 7.544016 5.157537 48 H 6.700439 8.105763 9.917402 8.081605 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393294 6.056412 4.762141 4.403923 47 H 4.891527 6.870338 5.982151 4.904012 4.822615 48 H 3.550593 5.129147 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613204099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1614 1396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000005 0.000000529 0.000000291 2 9 0.000000313 0.000001052 0.000000638 3 9 -0.000000292 0.000000486 -0.000000051 4 8 -0.000000089 -0.000000046 -0.000000083 5 7 0.000000530 -0.000000218 0.000000506 6 7 0.000000589 -0.000000432 0.000000186 7 7 0.000001085 -0.000000412 0.000000596 8 7 -0.000000135 -0.000000075 -0.000000290 9 7 -0.000000451 -0.000002024 -0.000001112 10 6 0.000000835 -0.000000654 0.000000335 11 6 0.000000744 -0.000000162 0.000000572 12 6 0.000000472 0.000000237 0.000000370 13 6 0.000000042 0.000000375 0.000000144 14 6 -0.000000190 0.000000533 0.000000074 15 6 -0.000000514 0.000000841 -0.000000083 16 6 -0.000000073 0.000000462 0.000000186 17 6 -0.000000202 0.000000150 0.000000020 18 6 -0.000000174 0.000000040 -0.000000228 19 6 -0.000000538 -0.000001611 -0.000001078 20 6 -0.000000181 -0.000000577 -0.000000363 21 6 -0.000000104 -0.000000732 -0.000000240 22 6 -0.000000085 -0.000001180 -0.000000590 23 6 -0.000000242 -0.000001370 -0.000000649 24 6 -0.000000425 -0.000001111 -0.000000612 25 6 -0.000000362 -0.000000740 -0.000000634 26 6 0.000000006 0.000000555 0.000000233 27 6 -0.000000157 0.000000417 0.000000092 28 6 -0.000000189 0.000000664 0.000000121 29 6 -0.000000005 0.000000975 0.000000361 30 6 0.000000138 0.000001117 0.000000554 31 6 0.000000165 0.000000903 0.000000458 32 1 0.000000859 -0.000001009 0.000000253 33 1 0.000000792 0.000000267 0.000000647 34 1 -0.000000090 -0.000000155 -0.000000137 35 1 -0.000000031 0.000000859 0.000000320 36 1 -0.000000042 0.000000097 -0.000000000 37 1 0.000000024 -0.000000604 -0.000000202 38 1 -0.000000102 -0.000001267 -0.000000563 39 1 -0.000000578 -0.000001244 -0.000000936 40 1 -0.000000459 -0.000000553 -0.000000589 41 1 -0.000000244 0.000000148 -0.000000118 42 1 -0.000000041 0.000001140 0.000000410 43 1 0.000000248 0.000001395 0.000000713 44 1 0.000000559 0.000000443 0.000000603 45 1 0.000000456 0.000000014 0.000000327 46 1 -0.000000659 0.000000535 -0.000000288 47 1 -0.000000657 0.000000974 -0.000000119 48 1 -0.000000551 0.000000973 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000048 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= 4.41D-11 DEPred=-7.79D-12 R=-5.66D+00 Trust test=-5.66D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00301 0.00323 0.00417 0.00675 Eigenvalues --- 0.00806 0.00952 0.01120 0.01377 0.01633 Eigenvalues --- 0.01806 0.01917 0.02045 0.02072 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02185 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02419 Eigenvalues --- 0.02497 0.02517 0.03245 0.04631 0.04678 Eigenvalues --- 0.04909 0.05127 0.05448 0.05554 0.05595 Eigenvalues --- 0.05776 0.05932 0.06713 0.06874 0.07238 Eigenvalues --- 0.07449 0.08559 0.08596 0.09787 0.12729 Eigenvalues --- 0.15023 0.15561 0.15762 0.15842 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16018 0.16069 0.16160 0.16845 0.18228 Eigenvalues --- 0.18938 0.19429 0.20729 0.22003 0.22092 Eigenvalues --- 0.22382 0.22907 0.23275 0.23389 0.23979 Eigenvalues --- 0.24443 0.24690 0.24896 0.24919 0.25024 Eigenvalues --- 0.25135 0.25296 0.25801 0.25967 0.27568 Eigenvalues --- 0.27768 0.29477 0.29804 0.30692 0.31466 Eigenvalues --- 0.32834 0.33662 0.34450 0.34510 0.34549 Eigenvalues --- 0.34663 0.34747 0.34817 0.35332 0.35398 Eigenvalues --- 0.35419 0.35478 0.35492 0.35497 0.35605 Eigenvalues --- 0.35755 0.35891 0.35976 0.36561 0.36849 Eigenvalues --- 0.40276 0.40362 0.40950 0.41896 0.42446 Eigenvalues --- 0.43009 0.44483 0.45514 0.46003 0.46740 Eigenvalues --- 0.46877 0.46960 0.47572 0.47776 0.48106 Eigenvalues --- 0.48417 0.48904 0.49311 0.51437 0.52244 Eigenvalues --- 0.52812 0.53996 0.54589 0.56596 0.59610 Eigenvalues --- 0.62870 0.68235 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.66807635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77189575D-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 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 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0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-1.828747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976552 6.695308 2 9 0 -1.994933 10.815070 2.800228 3 9 0 2.386815 9.360390 -0.036211 4 8 0 1.081048 8.426434 4.479428 5 7 0 1.111867 11.203955 5.090586 6 7 0 2.122269 10.931490 5.941120 7 7 0 2.691586 12.622671 4.552992 8 7 0 -0.489686 7.380886 6.490444 9 7 0 3.765484 4.212470 11.970504 10 6 0 3.042671 11.807025 5.579363 11 6 0 1.468322 12.209214 4.271944 12 6 0 -0.110363 10.433918 5.116123 13 6 0 -0.055275 9.193684 4.184160 14 6 0 -1.352877 8.342787 4.378981 15 6 0 -1.366041 7.118867 3.456115 16 6 0 -1.475981 7.894160 5.808426 17 6 0 -2.183962 7.277343 8.050469 18 6 0 -0.864675 7.031825 7.769174 19 6 0 2.980418 4.692546 11.260192 20 6 0 0.122897 6.437263 8.679398 21 6 0 -0.115390 6.360353 10.059260 22 6 0 0.815453 5.786725 10.908714 23 6 0 2.015189 5.282247 10.387340 24 6 0 2.268733 5.360315 9.011663 25 6 0 1.328109 5.933303 8.170923 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185275 9.289553 1.978181 28 6 0 1.299764 9.720080 0.665684 29 6 0 0.335898 10.505866 0.054365 30 6 0 -0.782588 10.869133 0.796868 31 6 0 -0.895174 10.438614 2.108431 32 1 0 3.999946 11.861947 6.080472 33 1 0 0.813925 12.605636 3.508054 34 1 0 0.898237 7.980070 5.329393 35 1 0 -2.211526 8.977205 4.142408 36 1 0 -2.733961 7.069973 8.957255 37 1 0 -1.029297 6.767015 10.479595 38 1 0 0.623722 5.734190 11.974958 39 1 0 3.197151 4.969726 8.608951 40 1 0 1.518992 5.987455 7.105000 41 1 0 1.958253 8.675594 2.423277 42 1 0 0.459438 10.823618 -0.974783 43 1 0 -1.569423 11.481991 0.371142 44 1 0 -0.941487 11.084460 4.839067 45 1 0 -0.251447 10.109609 6.148624 46 1 0 -0.485092 6.498895 3.638105 47 1 0 -2.260448 6.517002 3.635718 48 1 0 -1.365593 7.427199 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916184 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634527 4.241103 4.792525 0.000000 5 N 5.441314 3.879327 5.595379 2.844132 0.000000 6 N 5.930894 5.179778 6.186018 3.081556 1.348539 7 N 7.626734 5.320063 5.638808 4.495292 2.190268 8 N 2.553705 5.260901 7.402021 2.757636 4.374978 9 N 9.342829 12.683481 13.136324 9.004438 10.161488 10 C 7.211363 5.838238 6.160426 4.060322 2.081010 11 C 6.590743 4.012944 5.245915 3.808209 1.344537 12 C 4.083929 3.010025 5.825368 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002812 5.874924 2.437432 3.842867 15 C 3.712548 3.806259 5.595060 2.957219 5.049700 16 C 1.734644 4.224959 7.157569 2.930520 4.262276 17 C 1.713058 6.333741 9.519741 4.973231 5.919601 18 C 2.540648 6.346719 8.770315 4.068562 5.337436 19 C 8.183197 11.567645 12.237232 7.970463 9.162641 20 C 3.979691 7.629878 9.467409 4.744955 6.048057 21 C 4.695275 8.721854 10.824961 6.069158 7.046586 22 C 6.069271 9.946359 11.620311 6.955165 7.955178 23 C 6.759254 10.210655 11.199097 6.757363 7.996139 24 C 6.292594 9.301350 9.893359 5.599360 7.131712 25 C 4.977816 7.982394 8.956720 4.461376 6.108602 26 C 5.260835 2.372492 3.623977 2.357389 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654776 28 C 7.588153 4.075574 1.343024 4.033113 4.670861 29 C 7.835310 3.614989 2.350868 4.945753 5.143246 30 C 6.922377 2.342254 3.607692 4.795954 4.705006 31 C 5.602074 1.352690 4.066142 3.684555 3.675215 32 H 7.998600 6.913359 6.802484 4.783937 3.123112 33 H 6.772251 3.405411 5.056424 4.298913 2.134920 34 H 4.097114 4.775388 5.736798 0.977293 3.239769 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447739 7.244370 10.599565 6.036987 6.843342 37 H 4.419135 8.734523 11.356830 6.573372 7.301537 38 H 6.765952 10.809642 12.669885 7.977486 8.806316 39 H 7.118200 9.739972 9.730026 5.786163 7.456066 40 H 4.921982 7.361019 7.945231 3.610269 5.606737 41 H 6.555322 4.510779 2.588762 2.249295 3.771408 42 H 8.869010 4.502745 2.595523 5.990102 6.112202 43 H 7.364060 2.554662 4.507654 5.765365 5.435049 44 H 4.146955 2.310668 6.149662 3.359328 2.072149 45 H 3.494190 3.840466 6.765644 2.719344 2.043445 46 H 4.204444 4.648766 5.471434 2.622218 5.176637 47 H 3.462231 4.386563 6.570006 3.939972 5.954552 48 H 4.608820 3.468106 4.877585 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430437 0.000000 9 N 9.175994 11.265177 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952206 0.000000 11 C 2.201448 1.321481 5.662887 11.335462 2.085588 12 C 2.431634 3.599817 3.369518 10.035494 3.470106 13 C 3.293717 4.408995 2.965451 10.001892 4.286421 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734078 6.925268 3.169196 10.357341 6.776706 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028745 8.035910 2.305422 7.756031 7.344526 18 C 5.241278 7.365350 1.377538 6.858448 6.547148 19 C 8.243384 10.390228 6.482229 1.162473 9.104477 20 C 5.629718 7.866680 2.461138 5.389761 6.853440 21 C 6.546869 8.798564 3.730689 4.829848 7.727164 22 C 7.270032 9.520779 4.875023 3.508327 8.343050 23 C 7.189874 9.401009 5.085714 2.591209 8.169767 24 C 6.362993 8.532313 4.248308 3.508925 7.344367 25 C 5.530333 7.726328 2.867731 4.831033 6.645037 26 C 4.018424 4.363597 4.421631 11.335524 4.647811 27 C 4.390763 4.473065 5.177743 11.501338 4.770336 28 C 5.474874 5.047115 6.527004 12.814542 5.615808 29 C 6.166536 5.501616 7.202097 13.905512 6.288501 30 C 5.908080 5.408628 6.683597 13.778471 6.195523 31 C 4.902794 4.859098 5.358745 12.559740 5.424623 32 H 2.100200 2.150279 6.356476 9.657222 1.081898 33 H 3.230222 2.148906 6.155653 12.278843 3.145697 34 H 3.253205 5.037127 1.906145 8.155996 4.393935 35 H 5.082949 6.123603 3.320578 10.941043 6.138347 36 H 6.898648 8.925612 3.349417 7.712832 8.198737 37 H 6.919030 9.124599 4.072020 5.633687 8.123724 38 H 8.103380 10.335028 5.833625 3.490891 9.145177 39 H 6.619315 8.676057 4.888203 3.492345 7.480035 40 H 5.114885 7.205124 2.520737 5.645390 6.206171 41 H 4.182246 4.544544 4.920419 10.692759 4.576319 42 H 7.113815 6.226988 8.275437 14.906967 7.113158 43 H 6.704945 6.078258 7.445183 14.691914 6.964382 44 H 3.259527 3.955648 4.080151 10.965273 4.116267 45 H 2.520531 4.186045 2.760349 9.209032 3.749199 46 H 5.634723 6.959090 2.985593 9.629331 6.662570 47 H 6.634063 7.914748 3.468624 10.539989 7.738551 48 H 6.076988 6.932215 4.175832 11.318493 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379714 1.552344 0.000000 14 C 4.787470 2.541662 1.563890 0.000000 15 C 5.883096 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206926 4.782694 4.811654 3.912249 4.669282 18 C 6.669246 4.379714 4.263929 3.667474 4.342974 19 C 10.374119 8.959122 8.918852 8.913629 9.256477 20 C 7.385881 5.359532 5.276056 4.929758 5.473957 21 C 8.379162 6.405354 6.522897 6.142230 6.763209 22 C 9.258581 7.483825 7.588489 7.339790 7.878753 23 C 9.256350 7.670946 7.620080 7.537317 7.927659 24 C 8.367378 6.824718 6.587907 6.593401 6.867911 25 C 7.389774 5.626414 5.332740 5.231837 5.558185 26 C 3.299675 2.514486 1.523586 2.534743 2.994858 27 C 3.723692 3.582588 2.532686 3.619727 3.661336 28 C 4.385123 4.722757 3.806953 4.766761 4.653959 29 C 4.687403 5.081902 4.350867 5.121834 5.093159 30 C 4.351846 4.392866 3.848358 4.420316 4.634276 31 C 3.660864 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211568 6.628142 7.627442 33 H 1.081163 2.855968 3.585253 4.860599 5.904200 34 H 4.396459 2.661603 1.921875 2.470296 3.062319 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125461 5.740530 5.870941 4.948539 5.668874 37 H 8.624996 6.561817 6.816887 6.309140 7.040346 38 H 10.098302 8.346852 8.551355 8.271069 8.857041 39 H 8.614445 7.279896 6.928122 7.069154 7.210635 40 H 6.836597 5.136289 4.614058 4.607212 4.787262 41 H 4.017968 3.823912 2.724596 3.859938 3.813278 42 H 5.519589 6.129901 5.434732 6.172666 6.057261 43 H 4.997299 5.073673 4.697669 5.095514 5.347455 44 H 2.719169 1.091206 2.188448 2.810283 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068387 4.220115 2.782950 2.168384 1.092501 47 H 6.834456 4.707090 3.511155 2.170166 1.092915 48 H 5.862924 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501360 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451089 2.423362 23 C 6.322722 5.203291 4.267252 1.428736 2.798553 24 C 5.541117 4.942204 3.762442 2.451183 2.423804 25 C 4.158037 3.762391 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749269 10.281204 6.755867 27 C 4.868283 7.230036 6.544863 10.512410 7.360062 28 C 6.122625 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983916 8.545678 12.898014 9.538873 30 C 5.869154 8.214593 7.958940 12.719733 9.088215 31 C 4.527863 6.852913 6.606901 11.480080 7.760469 32 H 6.767800 7.946081 7.060193 8.903328 7.156334 33 H 5.721310 7.616532 7.214028 11.287442 8.078932 34 H 2.423585 4.171094 3.155876 7.093495 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825951 2.737579 2.728298 4.581546 2.162637 38 H 6.862969 5.066165 4.646268 2.673935 3.406736 39 H 6.183318 5.881613 4.632052 2.674487 3.407296 40 H 3.779748 4.033558 2.685834 4.591098 2.151776 41 H 4.885063 7.125892 6.264943 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776604 8.662073 13.615030 9.866121 44 H 3.376885 5.133321 5.001527 9.872626 6.121886 45 H 2.554101 3.920887 3.531994 8.118969 4.475608 46 H 2.763860 4.791774 4.182563 8.565563 5.078197 47 H 2.689351 4.480401 4.393026 9.430160 5.579014 48 H 3.434340 5.703703 5.399248 10.233841 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030061 9.070270 9.022088 7.912745 6.702722 27 C 8.693434 9.600052 9.352071 8.129124 7.045202 28 C 10.076194 10.982964 10.710593 9.465823 8.406491 29 C 10.839136 11.845555 11.699428 10.509317 9.368636 30 C 10.323089 11.429525 11.446310 10.350869 9.121083 31 C 8.969724 10.100064 10.178343 9.135318 7.873666 32 H 7.939413 8.388160 8.110538 7.338951 6.830631 33 H 9.098653 10.063166 10.119271 9.214166 8.156394 34 H 5.101232 5.995535 5.840262 4.722339 3.528220 35 H 6.800797 8.069985 8.397441 7.540839 6.166302 36 H 2.928291 4.248912 5.272147 5.287044 4.290774 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244306 9.036271 8.657041 7.382026 6.399428 42 H 11.916429 12.911799 12.736758 11.526072 10.407388 43 H 11.054638 12.213276 12.313021 11.263434 10.001010 44 H 7.088726 8.245813 8.555170 7.777011 6.541157 45 H 5.419272 6.517979 6.812325 6.091313 4.901655 46 H 6.433282 7.420267 7.299577 6.144513 4.914675 47 H 6.774046 7.930381 8.086414 7.124057 5.812618 48 H 7.826011 8.928278 8.927711 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617323 5.600748 6.418606 7.181794 7.195470 33 H 3.147767 3.670807 4.079404 4.070075 3.593721 34 H 3.193343 3.609399 4.993900 5.875525 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294827 8.306288 9.593964 10.024513 9.210505 37 H 8.335502 9.140108 10.509898 11.159220 10.518719 38 H 10.049691 10.625041 12.010163 12.843375 12.381238 39 H 8.134241 8.165517 9.447827 10.583788 10.567402 40 H 5.881461 6.107331 7.446162 8.457376 8.301842 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651471 4.732550 5.438110 5.221122 47 H 4.004043 4.723079 5.635240 5.956354 5.402240 48 H 2.662848 3.187449 3.923811 4.232231 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462599 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025305 4.971946 0.000000 35 H 2.829409 7.117599 4.766683 3.474743 0.000000 36 H 7.850813 8.751251 8.539605 5.213686 5.205115 37 H 9.141937 8.402613 9.278434 5.631294 6.814877 38 H 11.035714 9.148402 10.906026 7.020176 8.938938 39 H 9.429349 7.385147 9.487151 5.010257 8.078594 40 H 7.113839 6.458672 7.565412 2.740188 5.624262 41 H 3.368889 5.262740 4.234555 3.170631 4.520336 42 H 3.389604 7.961781 4.837053 6.929715 6.060440 43 H 2.135748 7.984903 4.096723 6.552637 4.572602 44 H 2.806356 5.153963 2.677133 3.641736 2.557119 45 H 4.104362 4.598878 3.786526 2.554965 3.024756 46 H 4.246110 7.405609 6.244729 2.639684 3.062175 47 H 4.424435 8.587072 6.821989 3.871227 2.512315 48 H 3.062600 7.870497 5.725131 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305468 0.000000 38 H 4.707959 2.456687 0.000000 39 H 6.301622 4.959074 4.305455 0.000000 40 H 4.763434 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801840 10.083027 7.316481 5.416417 42 H 11.087517 12.242350 13.914922 11.559026 9.475971 43 H 9.723342 11.167074 13.133759 11.532186 9.223506 44 H 6.023997 7.103773 9.055175 8.290375 6.096545 45 H 4.826040 5.525875 7.338690 6.660663 4.587076 46 H 5.803180 6.868336 8.444961 6.372330 4.036990 47 H 5.371103 6.958225 8.858564 7.544037 5.157568 48 H 6.700432 8.105756 9.917395 8.081611 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772408 0.000000 46 H 3.490525 6.393286 6.056407 4.762144 4.403924 47 H 4.891521 6.870331 5.982148 4.904017 4.822614 48 H 3.550589 5.129140 4.542107 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614436241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000036 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2248 200. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000048 0.000000605 0.000000150 2 9 0.000000327 0.000001050 0.000000615 3 9 -0.000000306 0.000000515 -0.000000051 4 8 -0.000000092 0.000000031 -0.000000268 5 7 0.000000689 0.000000024 0.000000235 6 7 0.000000751 -0.000000570 0.000000526 7 7 0.000000701 -0.000000423 0.000000388 8 7 -0.000000314 0.000000156 -0.000000043 9 7 -0.000000450 -0.000002025 -0.000001112 10 6 0.000000765 -0.000000823 0.000000325 11 6 0.000000832 0.000000090 0.000000632 12 6 0.000000447 -0.000000024 0.000000358 13 6 0.000000080 0.000000412 0.000000162 14 6 -0.000000118 0.000000597 0.000000183 15 6 -0.000000542 0.000000723 -0.000000090 16 6 -0.000000103 0.000000314 -0.000000099 17 6 0.000000060 0.000000213 -0.000000070 18 6 -0.000000115 -0.000000388 0.000000060 19 6 -0.000000291 -0.000001779 -0.000000845 20 6 -0.000000231 -0.000000478 -0.000000362 21 6 -0.000000123 -0.000000723 -0.000000519 22 6 -0.000000123 -0.000001077 -0.000000545 23 6 -0.000000421 -0.000001262 -0.000000772 24 6 -0.000000506 -0.000001120 -0.000000873 25 6 -0.000000377 -0.000000733 -0.000000481 26 6 0.000000052 0.000000543 0.000000232 27 6 -0.000000089 0.000000428 0.000000004 28 6 -0.000000191 0.000000616 0.000000199 29 6 -0.000000002 0.000000999 0.000000338 30 6 0.000000154 0.000001123 0.000000499 31 6 0.000000081 0.000000955 0.000000479 32 1 0.000000889 -0.000001003 0.000000271 33 1 0.000000849 0.000000218 0.000000770 34 1 -0.000000253 -0.000000112 -0.000000000 35 1 0.000000016 0.000000895 0.000000325 36 1 0.000000007 0.000000118 0.000000058 37 1 0.000000049 -0.000000552 -0.000000184 38 1 -0.000000053 -0.000001247 -0.000000514 39 1 -0.000000583 -0.000001302 -0.000000893 40 1 -0.000000489 -0.000000634 -0.000000564 41 1 -0.000000256 0.000000173 -0.000000130 42 1 -0.000000037 0.000001142 0.000000414 43 1 0.000000243 0.000001396 0.000000721 44 1 0.000000587 0.000000419 0.000000546 45 1 0.000000448 0.000000050 0.000000394 46 1 -0.000000678 0.000000543 -0.000000303 47 1 -0.000000676 0.000000950 -0.000000138 48 1 -0.000000559 0.000000977 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000596 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 0.000000059 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= -2.36D-11 DEPred=-1.83D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00294 0.00323 0.00414 0.00660 Eigenvalues --- 0.00809 0.00958 0.01132 0.01374 0.01634 Eigenvalues --- 0.01806 0.01919 0.02048 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02186 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02422 Eigenvalues --- 0.02497 0.02518 0.03249 0.04642 0.04676 Eigenvalues --- 0.04952 0.05137 0.05447 0.05552 0.05595 Eigenvalues --- 0.05807 0.05948 0.06714 0.06872 0.07250 Eigenvalues --- 0.07446 0.08569 0.08597 0.09800 0.12720 Eigenvalues --- 0.14958 0.15566 0.15766 0.15865 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16018 0.16070 0.16157 0.16826 0.18327 Eigenvalues --- 0.18976 0.19435 0.20726 0.22017 0.22182 Eigenvalues --- 0.22424 0.22910 0.23272 0.23394 0.23975 Eigenvalues --- 0.24446 0.24686 0.24896 0.24916 0.25019 Eigenvalues --- 0.25132 0.25295 0.25800 0.26010 0.27497 Eigenvalues --- 0.27762 0.29475 0.29791 0.30665 0.31456 Eigenvalues --- 0.32831 0.33648 0.34455 0.34509 0.34551 Eigenvalues --- 0.34679 0.34750 0.34817 0.35333 0.35401 Eigenvalues --- 0.35419 0.35477 0.35491 0.35496 0.35607 Eigenvalues --- 0.35758 0.35885 0.35976 0.36566 0.36854 Eigenvalues --- 0.40286 0.40364 0.40973 0.41897 0.42444 Eigenvalues --- 0.43000 0.44497 0.45513 0.46018 0.46733 Eigenvalues --- 0.46879 0.46958 0.47568 0.47775 0.48106 Eigenvalues --- 0.48421 0.48872 0.49336 0.51489 0.52231 Eigenvalues --- 0.52806 0.53993 0.54586 0.56573 0.59607 Eigenvalues --- 0.62811 0.68260 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.30770837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80004637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.243445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976552 6.695304 2 9 0 -1.994933 10.815061 2.800228 3 9 0 2.386830 9.360414 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203957 5.090587 6 7 0 2.122272 10.931488 5.941105 7 7 0 2.691551 12.622702 4.553001 8 7 0 -0.489683 7.380874 6.490438 9 7 0 3.765475 4.212459 11.970508 10 6 0 3.042659 11.807041 5.579352 11 6 0 1.468288 12.209235 4.271960 12 6 0 -0.110366 10.433907 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366031 7.118857 3.456108 16 6 0 -1.475978 7.894148 5.808419 17 6 0 -2.183956 7.277347 8.050468 18 6 0 -0.864672 7.031821 7.769171 19 6 0 2.980411 4.692536 11.260196 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115363 6.360409 10.059266 22 6 0 0.815478 5.786781 10.908722 23 6 0 2.015184 5.282240 10.387342 24 6 0 2.268703 5.360249 9.011656 25 6 0 1.328082 5.933240 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185284 9.289562 1.978183 28 6 0 1.299775 9.720096 0.665689 29 6 0 0.335907 10.505880 0.054370 30 6 0 -0.782582 10.869138 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999940 11.861965 6.080450 33 1 0 0.813877 12.605664 3.508087 34 1 0 0.898240 7.980063 5.329390 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733953 7.069982 8.957256 37 1 0 -1.029246 6.767122 10.479604 38 1 0 0.623768 5.734293 11.974972 39 1 0 3.197099 4.969612 8.608940 40 1 0 1.518946 5.987347 7.104986 41 1 0 1.958264 8.675605 2.423279 42 1 0 0.459449 10.823637 -0.974776 43 1 0 -1.569419 11.481994 0.371147 44 1 0 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6.333732 9.519744 4.973229 5.919589 18 C 2.540648 6.346714 8.770318 4.068561 5.337433 19 C 8.183196 11.567645 12.237241 7.970467 9.162650 20 C 3.979691 7.629874 9.467413 4.744955 6.048056 21 C 4.695276 8.721831 10.824949 6.069139 7.046544 22 C 6.069271 9.946340 11.620302 6.955150 7.955145 23 C 6.759253 10.210654 11.199105 6.757366 7.996145 24 C 6.292592 9.301366 9.893384 5.599382 7.131760 25 C 4.977813 7.982411 8.956745 4.461401 6.108652 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648034 3.654772 28 C 7.588153 4.075574 1.343024 4.033114 4.670854 29 C 7.835308 3.614989 2.350868 4.945754 5.143237 30 C 6.922372 2.342254 3.607692 4.795954 4.704997 31 C 5.602068 1.352690 4.066142 3.684556 3.675208 32 H 7.998600 6.913346 6.802451 4.783941 3.123112 33 H 6.772223 3.405398 5.056464 4.298941 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239776 35 H 2.843509 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244361 10.599568 6.036984 6.843327 37 H 4.419136 8.734482 11.356802 6.573339 7.301460 38 H 6.765954 10.809613 12.669866 7.977462 8.806260 39 H 7.118197 9.740001 9.730067 5.786201 7.456146 40 H 4.921978 7.361053 7.945275 3.610323 5.606830 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112193 43 H 7.364054 2.554662 4.507654 5.765366 5.435040 44 H 4.146930 2.310669 6.149665 3.359328 2.072148 45 H 3.494177 3.840470 6.765641 2.719342 2.043446 46 H 4.204451 4.648769 5.471446 2.622217 5.176642 47 H 3.462244 4.386563 6.570014 3.939971 5.954553 48 H 4.608826 3.468110 4.877592 3.358015 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441952 6.430450 0.000000 9 N 9.176011 11.265208 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952237 0.000000 11 C 2.201448 1.321481 5.662895 11.335482 2.085588 12 C 2.431634 3.599816 3.369514 10.035492 3.470106 13 C 3.293712 4.409001 2.965451 10.001894 4.286421 14 C 4.606333 5.891130 2.475606 10.044320 5.723873 15 C 5.734076 6.925277 3.169195 10.357341 6.776709 16 C 4.710673 6.426787 1.304369 8.888139 5.981745 17 C 6.028744 8.035899 2.305422 7.756029 7.344524 18 C 5.241284 7.365353 1.377538 6.858447 6.547156 19 C 8.243401 10.390256 6.482230 1.162473 9.104506 20 C 5.629727 7.866690 2.461139 5.389760 6.853453 21 C 6.546833 8.798525 3.730683 4.829849 7.727129 22 C 7.270003 9.520749 4.875019 3.508327 8.343024 23 C 7.189889 9.401031 5.085714 2.591209 8.169791 24 C 6.363053 8.532387 4.248313 3.508925 7.344443 25 C 5.530396 7.726400 2.867738 4.831033 6.645111 26 C 4.018409 4.363597 4.421632 11.335528 4.647800 27 C 4.390742 4.473070 5.177746 11.501344 4.770321 28 C 5.474850 5.047114 6.527007 12.814549 5.615787 29 C 6.166513 5.501607 7.202099 13.905518 6.288478 30 C 5.908062 5.408614 6.683598 13.778475 6.195503 31 C 4.902780 4.859088 5.358745 12.559742 5.424608 32 H 2.100200 2.150279 6.356492 9.657262 1.081898 33 H 3.230222 2.148906 6.155658 12.278860 3.145697 34 H 3.253208 5.037147 1.906146 8.155999 4.393947 35 H 5.082950 6.123599 3.320578 10.941044 6.138346 36 H 6.898647 8.925596 3.349417 7.712826 8.198732 37 H 6.918958 9.124515 4.072010 5.633689 8.123648 38 H 8.103327 10.334968 5.833620 3.490891 9.145122 39 H 6.619409 8.676175 4.888211 3.492345 7.480153 40 H 5.114993 7.205246 2.520749 5.645390 6.206295 41 H 4.182225 4.544558 4.920423 10.692767 4.576309 42 H 7.113790 6.226976 8.275439 14.906974 7.113132 43 H 6.704928 6.078239 7.445183 14.691917 6.964361 44 H 3.259530 3.955643 4.080142 10.965267 4.116266 45 H 2.520537 4.186044 2.760344 9.209025 3.749202 46 H 5.634721 6.959106 2.985592 9.629331 6.662576 47 H 6.634063 7.914755 3.468624 10.539990 7.738555 48 H 6.076982 6.932221 4.175831 11.318493 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559889 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206908 4.782677 4.811649 3.912250 4.669290 18 C 6.669243 4.379704 4.263926 3.667474 4.342977 19 C 10.374137 8.959119 8.918853 8.913629 9.256478 20 C 7.385883 5.359523 5.276054 4.929758 5.473959 21 C 8.379118 6.405313 6.522876 6.142224 6.763218 22 C 9.258547 7.483791 7.588472 7.339785 7.878760 23 C 9.256363 7.670941 7.620080 7.537318 7.927660 24 C 8.367437 6.824744 6.587926 6.593406 6.867904 25 C 7.389832 5.626443 5.332762 5.231844 5.558178 26 C 3.299683 2.514486 1.523586 2.534744 2.994862 27 C 3.723708 3.582587 2.532686 3.619729 3.661342 28 C 4.385135 4.722756 3.806953 4.766763 4.653966 29 C 4.687406 5.081901 4.350867 5.121836 5.093166 30 C 4.351841 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130574 4.456892 5.211566 6.628145 7.627443 33 H 1.081163 2.855967 3.585268 4.860603 5.904215 34 H 4.396477 2.661601 1.921874 2.470295 3.062317 35 H 4.899377 2.735876 2.167493 1.093495 2.153895 36 H 8.125439 5.740512 5.870935 4.948540 5.668883 37 H 8.624912 6.561748 6.816849 6.309128 7.040358 38 H 10.098242 8.346801 8.551328 8.271062 8.857052 39 H 8.614542 7.279945 6.928156 7.069164 7.210624 40 H 6.836702 5.136352 4.614103 4.607224 4.787245 41 H 4.017990 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172668 6.057269 43 H 4.997288 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068404 4.220115 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485247 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281207 6.755867 27 C 4.868285 7.230036 6.544864 10.512416 7.360064 28 C 6.122627 8.522814 7.897537 11.846706 8.739654 29 C 6.573671 8.983914 8.545678 12.898019 9.538874 30 C 5.869154 8.214589 7.958938 12.719736 9.088214 31 C 4.527861 6.852907 6.606898 11.480082 7.760467 32 H 6.767810 7.946085 7.060206 8.903365 7.156354 33 H 5.721306 7.616507 7.214020 11.287455 8.078929 34 H 2.423585 4.171092 3.155875 7.093498 3.768811 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779755 4.033550 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746831 6.893313 42 H 7.638031 10.050810 9.622254 13.915465 10.609270 43 H 6.515006 8.776598 8.662070 13.615031 9.866119 44 H 3.376873 5.133296 5.001510 9.872619 6.121871 45 H 2.554098 3.920869 3.531981 8.118961 4.475596 46 H 2.763860 4.791782 4.182566 8.565564 5.078200 47 H 2.689353 4.480414 4.393033 9.430162 5.579019 48 H 3.434340 5.703709 5.399251 10.233841 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070254 9.022090 7.912765 6.702743 27 C 8.693418 9.600039 9.352075 8.129148 7.045226 28 C 10.076179 10.982952 10.710598 9.465846 8.406515 29 C 10.839120 11.845541 11.699431 10.509338 9.368658 30 C 10.323070 11.429509 11.446312 10.350889 9.121103 31 C 8.969704 10.100047 10.178343 9.135336 7.873685 32 H 7.939384 8.388139 8.110571 7.339037 6.830713 33 H 9.098607 10.063129 10.119280 9.214219 8.156446 34 H 5.101215 5.995521 5.840264 4.722359 3.528245 35 H 6.800789 8.069979 8.397441 7.540845 6.166309 36 H 2.928299 4.248916 5.272141 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657047 7.382051 6.399454 42 H 11.916413 12.911785 12.736763 11.526094 10.407409 43 H 11.054617 12.213258 12.313022 11.263452 10.001029 44 H 7.088680 8.245774 8.555161 7.777030 6.541179 45 H 5.419224 6.517939 6.812316 6.091334 4.901681 46 H 6.433292 7.420276 7.299577 6.144504 4.914665 47 H 6.774066 7.930398 8.086416 7.124043 5.812603 48 H 7.826017 8.928283 8.927712 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418577 7.181764 7.195445 33 H 3.147788 3.670843 4.079440 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210500 37 H 8.335466 9.140076 10.509867 11.159187 10.518683 38 H 10.049665 10.625019 12.010141 12.843351 12.381211 39 H 8.134276 8.165556 9.447866 10.583825 10.567436 40 H 5.881504 6.107377 7.446206 8.457417 8.301881 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321369 3.651480 4.732560 5.438119 5.221129 47 H 4.004046 4.723085 5.635247 5.956360 5.402244 48 H 2.662852 3.187455 3.923818 4.232239 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025316 4.971966 0.000000 35 H 2.829408 7.117598 4.766676 3.474742 0.000000 36 H 7.850807 8.751254 8.539574 5.213683 5.205115 37 H 9.141899 8.402541 9.278347 5.631263 6.814861 38 H 11.035687 9.148350 10.905963 7.020155 8.938929 39 H 9.429381 7.385279 9.487241 5.010291 8.078605 40 H 7.113878 6.458804 7.565509 2.740243 5.624275 41 H 3.368889 5.262721 4.234595 3.170633 4.520337 42 H 3.389604 7.961747 4.837075 6.929716 6.060440 43 H 2.135748 7.984878 4.096721 6.552637 4.572601 44 H 2.806359 5.153963 2.677121 3.641732 2.557113 45 H 4.104364 4.598883 3.786520 2.554960 3.024761 46 H 4.246115 7.405613 6.244752 2.639683 3.062176 47 H 4.424437 8.587075 6.821998 3.871226 2.512315 48 H 3.062605 7.870492 5.725149 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202914 8.801812 10.083008 7.316523 5.416466 42 H 11.087516 12.242318 13.914899 11.559064 9.476011 43 H 9.723336 11.167037 13.133731 11.532219 9.223542 44 H 6.023970 7.103697 9.055119 8.290417 6.096598 45 H 4.826021 5.525798 7.338634 6.660706 4.587136 46 H 5.803190 6.868351 8.444975 6.372314 4.036966 47 H 5.371117 6.958256 8.858589 7.544013 5.157533 48 H 6.700440 8.105764 9.917403 8.081603 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490534 6.393296 6.056413 4.762141 4.403923 47 H 4.891528 6.870338 5.982151 4.904011 4.822615 48 H 3.550593 5.129148 4.542114 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612242831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000038 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1099 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000041 0.000000511 0.000000314 2 9 0.000000332 0.000001038 0.000000630 3 9 -0.000000285 0.000000482 -0.000000056 4 8 -0.000000053 -0.000000061 -0.000000109 5 7 0.000000436 -0.000000250 0.000000512 6 7 0.000000601 -0.000000426 0.000000206 7 7 0.000001143 -0.000000435 0.000000650 8 7 -0.000000082 -0.000000108 -0.000000326 9 7 -0.000000481 -0.000002005 -0.000001142 10 6 0.000000842 -0.000000596 0.000000262 11 6 0.000000775 -0.000000174 0.000000590 12 6 0.000000480 0.000000238 0.000000339 13 6 0.000000010 0.000000425 0.000000128 14 6 -0.000000202 0.000000471 0.000000077 15 6 -0.000000514 0.000000880 -0.000000061 16 6 -0.000000148 0.000000495 0.000000196 17 6 -0.000000218 0.000000162 -0.000000008 18 6 -0.000000163 0.000000050 -0.000000163 19 6 -0.000000408 -0.000001685 -0.000000956 20 6 -0.000000177 -0.000000579 -0.000000404 21 6 -0.000000109 -0.000000709 -0.000000282 22 6 -0.000000157 -0.000001160 -0.000000563 23 6 -0.000000286 -0.000001344 -0.000000704 24 6 -0.000000416 -0.000001097 -0.000000681 25 6 -0.000000418 -0.000000723 -0.000000627 26 6 0.000000002 0.000000555 0.000000246 27 6 -0.000000141 0.000000405 0.000000092 28 6 -0.000000209 0.000000681 0.000000110 29 6 0.000000011 0.000000968 0.000000364 30 6 0.000000145 0.000001110 0.000000568 31 6 0.000000124 0.000000923 0.000000456 32 1 0.000000849 -0.000001016 0.000000251 33 1 0.000000774 0.000000282 0.000000635 34 1 -0.000000076 -0.000000193 -0.000000092 35 1 -0.000000031 0.000000859 0.000000317 36 1 -0.000000053 0.000000094 -0.000000003 37 1 0.000000034 -0.000000606 -0.000000190 38 1 -0.000000091 -0.000001263 -0.000000545 39 1 -0.000000569 -0.000001261 -0.000000931 40 1 -0.000000448 -0.000000561 -0.000000590 41 1 -0.000000247 0.000000144 -0.000000112 42 1 -0.000000043 0.000001140 0.000000412 43 1 0.000000248 0.000001394 0.000000712 44 1 0.000000563 0.000000449 0.000000612 45 1 0.000000463 0.000000011 0.000000329 46 1 -0.000000652 0.000000535 -0.000000287 47 1 -0.000000652 0.000000977 -0.000000121 48 1 -0.000000548 0.000000976 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000050 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= -1.09D-11 DEPred=-2.24D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00299 0.00323 0.00416 0.00671 Eigenvalues --- 0.00806 0.00954 0.01123 0.01380 0.01633 Eigenvalues --- 0.01806 0.01918 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02296 0.02419 Eigenvalues --- 0.02497 0.02519 0.03246 0.04634 0.04678 Eigenvalues --- 0.04923 0.05127 0.05450 0.05553 0.05595 Eigenvalues --- 0.05781 0.05936 0.06717 0.06876 0.07247 Eigenvalues --- 0.07447 0.08559 0.08597 0.09796 0.12728 Eigenvalues --- 0.15013 0.15567 0.15763 0.15844 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16071 0.16160 0.16848 0.18250 Eigenvalues --- 0.18936 0.19422 0.20715 0.22010 0.22115 Eigenvalues --- 0.22393 0.22912 0.23271 0.23391 0.23980 Eigenvalues --- 0.24448 0.24694 0.24895 0.24916 0.25023 Eigenvalues --- 0.25130 0.25302 0.25802 0.25981 0.27554 Eigenvalues --- 0.27764 0.29485 0.29804 0.30693 0.31458 Eigenvalues --- 0.32837 0.33653 0.34451 0.34509 0.34548 Eigenvalues --- 0.34666 0.34740 0.34816 0.35333 0.35402 Eigenvalues --- 0.35419 0.35477 0.35492 0.35496 0.35615 Eigenvalues --- 0.35756 0.35901 0.35977 0.36566 0.36850 Eigenvalues --- 0.40280 0.40357 0.40954 0.41898 0.42445 Eigenvalues --- 0.43007 0.44495 0.45514 0.46001 0.46744 Eigenvalues --- 0.46871 0.46959 0.47570 0.47776 0.48106 Eigenvalues --- 0.48448 0.48916 0.49308 0.51415 0.52228 Eigenvalues --- 0.52771 0.53993 0.54563 0.56585 0.59603 Eigenvalues --- 0.62880 0.68235 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.95948141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77129233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-1.309528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695307 2 9 0 -1.994933 10.815068 2.800228 3 9 0 2.386819 9.360396 -0.036208 4 8 0 1.081048 8.426432 4.479428 5 7 0 1.111864 11.203955 5.090587 6 7 0 2.122269 10.931488 5.941117 7 7 0 2.691579 12.622677 4.552996 8 7 0 -0.489686 7.380882 6.490442 9 7 0 3.765484 4.212471 11.970504 10 6 0 3.042668 11.807026 5.579362 11 6 0 1.468314 12.209218 4.271949 12 6 0 -0.110364 10.433915 5.116125 13 6 0 -0.055274 9.193682 4.184160 14 6 0 -1.352876 8.342784 4.378979 15 6 0 -1.366039 7.118865 3.456113 16 6 0 -1.475981 7.894157 5.808424 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031824 7.769173 19 6 0 2.980418 4.692546 11.260192 20 6 0 0.122897 6.437263 8.679397 21 6 0 -0.115383 6.360368 10.059261 22 6 0 0.815460 5.786741 10.908716 23 6 0 2.015188 5.282247 10.387340 24 6 0 2.268725 5.360299 9.011660 25 6 0 1.328102 5.933288 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289555 1.978182 28 6 0 1.299767 9.720084 0.665686 29 6 0 0.335901 10.505870 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895173 10.438614 2.108432 32 1 0 3.999945 11.861948 6.080468 33 1 0 0.813914 12.605642 3.508063 34 1 0 0.898237 7.980067 5.329393 35 1 0 -2.211526 8.977202 4.142406 36 1 0 -2.733960 7.069973 8.957255 37 1 0 -1.029284 6.767043 10.479597 38 1 0 0.623735 5.734218 11.974961 39 1 0 3.197138 4.969699 8.608947 40 1 0 1.518980 5.987428 7.104995 41 1 0 1.958256 8.675597 2.423278 42 1 0 0.459442 10.823624 -0.974781 43 1 0 -1.569421 11.481993 0.371144 44 1 0 -0.941489 11.084455 4.839069 45 1 0 -0.251447 10.109604 6.148625 46 1 0 -0.485089 6.498893 3.638103 47 1 0 -2.260446 6.516999 3.635715 48 1 0 -1.365590 7.427197 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634527 4.241103 4.792525 0.000000 5 N 5.441312 3.879325 5.595377 2.844134 0.000000 6 N 5.930894 5.179777 6.186012 3.081555 1.348539 7 N 7.626731 5.320060 5.638807 4.495297 2.190268 8 N 2.553705 5.260901 7.402021 2.757636 4.374979 9 N 9.342829 12.683479 13.136324 9.004437 10.161486 10 C 7.211363 5.838236 6.160419 4.060323 2.081010 11 C 6.590739 4.012942 5.245918 3.808214 1.344537 12 C 4.083926 3.010026 5.825367 2.419677 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712550 3.806259 5.595062 2.957219 5.049700 16 C 1.734644 4.224958 7.157570 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973230 5.919598 18 C 2.540648 6.346718 8.770315 4.068561 5.337434 19 C 8.183197 11.567644 12.237232 7.970463 9.162640 20 C 3.979691 7.629876 9.467409 4.744954 6.048055 21 C 4.695275 8.721848 10.824957 6.069152 7.046573 22 C 6.069271 9.946354 11.620307 6.955160 7.955167 23 C 6.759254 10.210654 11.199097 6.757362 7.996137 24 C 6.292594 9.301353 9.893364 5.599364 7.131721 25 C 4.977815 7.982398 8.956725 4.461381 6.108612 26 C 5.260834 2.372492 3.623977 2.357389 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945753 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602073 1.352690 4.066142 3.684555 3.675213 32 H 7.998600 6.913356 6.802475 4.783938 3.123112 33 H 6.772245 3.405409 5.056433 4.298919 2.134920 34 H 4.097114 4.775388 5.736798 0.977293 3.239771 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036986 6.843339 37 H 4.419136 8.734512 11.356822 6.573363 7.301516 38 H 6.765953 10.809634 12.669879 7.977479 8.806299 39 H 7.118199 9.739978 9.730034 5.786171 7.456083 40 H 4.921981 7.361027 7.945241 3.610281 5.606758 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990101 6.112200 43 H 7.364059 2.554662 4.507654 5.765365 5.435047 44 H 4.146950 2.310668 6.149662 3.359328 2.072149 45 H 3.494187 3.840467 6.765643 2.719344 2.043445 46 H 4.204445 4.648766 5.471437 2.622217 5.176638 47 H 3.462234 4.386563 6.570008 3.939971 5.954552 48 H 4.608821 3.468106 4.877587 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430439 0.000000 9 N 9.175993 11.265179 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952207 0.000000 11 C 2.201448 1.321481 5.662888 11.335462 2.085588 12 C 2.431634 3.599817 3.369516 10.035491 3.470106 13 C 3.293716 4.408996 2.965450 10.001891 4.286421 14 C 4.606332 5.891127 2.475606 10.044319 5.723871 15 C 5.734077 6.925270 3.169196 10.357341 6.776706 16 C 4.710668 6.426785 1.304369 8.888138 5.981740 17 C 6.028744 8.035907 2.305422 7.756031 7.344525 18 C 5.241278 7.365349 1.377538 6.858448 6.547149 19 C 8.243384 10.390230 6.482229 1.162473 9.104479 20 C 5.629718 7.866680 2.461138 5.389761 6.853440 21 C 6.546857 8.798551 3.730687 4.829848 7.727152 22 C 7.270021 9.520767 4.875022 3.508327 8.343039 23 C 7.189874 9.401010 5.085714 2.591209 8.169768 24 C 6.363005 8.532328 4.248309 3.508925 7.344382 25 C 5.530346 7.726343 2.867733 4.831033 6.645052 26 C 4.018420 4.363597 4.421631 11.335523 4.647808 27 C 4.390758 4.473065 5.177743 11.501337 4.770332 28 C 5.474868 5.047114 6.527004 12.814541 5.615803 29 C 6.166530 5.501614 7.202097 13.905511 6.288495 30 C 5.908076 5.408625 6.683597 13.778470 6.195518 31 C 4.902791 4.859096 5.358745 12.559739 5.424620 32 H 2.100200 2.150279 6.356478 9.657225 1.081898 33 H 3.230222 2.148906 6.155654 12.278843 3.145697 34 H 3.253205 5.037131 1.906145 8.155995 4.393937 35 H 5.082949 6.123602 3.320578 10.941043 6.138347 36 H 6.898648 8.925608 3.349417 7.712831 8.198735 37 H 6.919009 9.124575 4.072017 5.633688 8.123702 38 H 8.103363 10.335009 5.833623 3.490891 9.145159 39 H 6.619335 8.676082 4.888205 3.492345 7.480060 40 H 5.114910 7.205152 2.520740 5.645390 6.206199 41 H 4.182241 4.544546 4.920419 10.692759 4.576316 42 H 7.113809 6.226985 8.275437 14.906967 7.113151 43 H 6.704941 6.078254 7.445182 14.691913 6.964377 44 H 3.259528 3.955647 4.080148 10.965269 4.116267 45 H 2.520532 4.186045 2.760348 9.209028 3.749200 46 H 5.634722 6.959093 2.985593 9.629331 6.662570 47 H 6.634063 7.914750 3.468624 10.539991 7.738552 48 H 6.076986 6.932216 4.175832 11.318493 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519009 1.503241 2.479220 17 C 7.206921 4.782690 4.811653 3.912249 4.669284 18 C 6.669244 4.379711 4.263928 3.667474 4.342975 19 C 10.374120 8.959119 8.918850 8.913628 9.256477 20 C 7.385879 5.359529 5.276055 4.929758 5.473958 21 C 8.379148 6.405342 6.522891 6.142228 6.763212 22 C 9.258569 7.483815 7.588483 7.339788 7.878755 23 C 9.256350 7.670943 7.620078 7.537317 7.927659 24 C 8.367389 6.824723 6.587910 6.593402 6.867909 25 C 7.389786 5.626420 5.332744 5.231838 5.558183 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723696 3.582587 2.532686 3.619727 3.661337 28 C 4.385125 4.722756 3.806953 4.766762 4.653960 29 C 4.687404 5.081902 4.350867 5.121834 5.093160 30 C 4.351845 4.392866 3.848358 4.420316 4.634277 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396463 2.661603 1.921875 2.470296 3.062319 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125456 5.740526 5.870939 4.948539 5.668876 37 H 8.624973 6.561798 6.816876 6.309137 7.040349 38 H 10.098284 8.346837 8.551347 8.271067 8.857044 39 H 8.614466 7.279907 6.928129 7.069156 7.210632 40 H 6.836621 5.136304 4.614068 4.607215 4.787257 41 H 4.017973 3.823911 2.724596 3.859939 3.813279 42 H 5.519589 6.129900 5.434732 6.172666 6.057263 43 H 4.997297 5.073673 4.697669 5.095514 5.347455 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068390 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868283 7.230036 6.544863 10.512409 7.360062 28 C 6.122625 8.522813 7.897536 11.846699 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538872 30 C 5.869154 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852912 6.606900 11.480079 7.760468 32 H 6.767802 7.946081 7.060195 8.903331 7.156336 33 H 5.721309 7.616526 7.214026 11.287441 8.078930 34 H 2.423585 4.171094 3.155876 7.093494 3.768810 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183319 5.881611 4.632052 2.674487 3.407296 40 H 3.779749 4.033556 2.685834 4.591098 2.151776 41 H 4.885063 7.125892 6.264943 9.746823 6.893309 42 H 7.638030 10.050811 9.622253 13.915459 10.609268 43 H 6.515006 8.776603 8.662072 13.615028 9.866119 44 H 3.376882 5.133315 5.001522 9.872623 6.121882 45 H 2.554100 3.920882 3.531990 8.118965 4.475604 46 H 2.763860 4.791776 4.182564 8.565564 5.078198 47 H 2.689352 4.480404 4.393028 9.430162 5.579016 48 H 3.434340 5.703705 5.399249 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030056 9.070265 9.022087 7.912749 6.702726 27 C 8.693428 9.600047 9.352070 8.129128 7.045207 28 C 10.076189 10.982959 10.710592 9.465827 8.406496 29 C 10.839131 11.845550 11.699427 10.509320 9.368640 30 C 10.323083 11.429520 11.446309 10.350873 9.121087 31 C 8.969718 10.100058 10.178342 9.135321 7.873670 32 H 7.939402 8.388150 8.110541 7.338968 6.830648 33 H 9.098640 10.063154 10.119270 9.214176 8.156405 34 H 5.101226 5.995530 5.840261 4.722342 3.528225 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657040 7.382030 6.399433 42 H 11.916424 12.911794 12.736758 11.526076 10.407392 43 H 11.054632 12.213270 12.313020 11.263437 10.001014 44 H 7.088713 8.245802 8.555166 7.777014 6.541162 45 H 5.419258 6.517967 6.812321 6.091316 4.901660 46 H 6.433285 7.420270 7.299577 6.144511 4.914673 47 H 6.774052 7.930386 8.086415 7.124054 5.812614 48 H 7.826013 8.928279 8.927712 7.816118 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181787 7.195464 33 H 3.147772 3.670815 4.079412 4.070081 3.593723 34 H 3.193343 3.609399 4.993900 5.875525 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335492 9.140099 10.509889 11.159211 10.518709 38 H 10.049683 10.625034 12.010156 12.843367 12.381230 39 H 8.134248 8.165525 9.447835 10.583795 10.567409 40 H 5.881471 6.107341 7.446172 8.457385 8.301851 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438111 5.221123 47 H 4.004044 4.723081 5.635241 5.956355 5.402241 48 H 2.662849 3.187450 3.923813 4.232233 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025306 4.971951 0.000000 35 H 2.829409 7.117599 4.766682 3.474743 0.000000 36 H 7.850812 8.751251 8.539598 5.213685 5.205115 37 H 9.141927 8.402591 9.278411 5.631285 6.814873 38 H 11.035706 9.148383 10.906007 7.020169 8.938936 39 H 9.429355 7.385175 9.487171 5.010264 8.078596 40 H 7.113848 6.458702 7.565435 2.740201 5.624265 41 H 3.368889 5.262734 4.234564 3.170631 4.520337 42 H 3.389604 7.961772 4.837058 6.929715 6.060440 43 H 2.135748 7.984898 4.096723 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641735 2.557118 45 H 4.104362 4.598880 3.786525 2.554965 3.024757 46 H 4.246111 7.405609 6.244734 2.639684 3.062175 47 H 4.424435 8.587072 6.821992 3.871227 2.512315 48 H 3.062600 7.870495 5.725135 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801832 10.083020 7.316489 5.416428 42 H 11.087517 12.242341 13.914915 11.559034 9.475980 43 H 9.723341 11.167064 13.133751 11.532193 9.223514 44 H 6.023991 7.103753 9.055160 8.290384 6.096558 45 H 4.826036 5.525854 7.338674 6.660672 4.587090 46 H 5.803183 6.868340 8.444965 6.372326 4.036983 47 H 5.371106 6.958233 8.858571 7.544032 5.157559 48 H 6.700434 8.105758 9.917397 8.081609 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490526 6.393288 6.056408 4.762143 4.403924 47 H 4.891523 6.870333 5.982149 4.904016 4.822614 48 H 3.550590 5.129141 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615100776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000027 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000065 0.000000621 0.000000165 2 9 0.000000324 0.000001052 0.000000621 3 9 -0.000000305 0.000000510 -0.000000050 4 8 -0.000000130 0.000000038 -0.000000175 5 7 0.000000782 0.000000043 0.000000290 6 7 0.000000685 -0.000000587 0.000000434 7 7 0.000000712 -0.000000379 0.000000361 8 7 -0.000000269 0.000000141 0.000000015 9 7 -0.000000438 -0.000002035 -0.000001099 10 6 0.000000753 -0.000000846 0.000000397 11 6 0.000000769 0.000000027 0.000000590 12 6 0.000000462 0.000000039 0.000000384 13 6 0.000000105 0.000000370 0.000000170 14 6 -0.000000110 0.000000610 0.000000153 15 6 -0.000000543 0.000000725 -0.000000110 16 6 -0.000000117 0.000000299 -0.000000039 17 6 0.000000068 0.000000190 -0.000000033 18 6 -0.000000145 -0.000000333 -0.000000096 19 6 -0.000000347 -0.000001741 -0.000000899 20 6 -0.000000235 -0.000000485 -0.000000350 21 6 -0.000000091 -0.000000736 -0.000000442 22 6 -0.000000132 -0.000001078 -0.000000548 23 6 -0.000000408 -0.000001267 -0.000000777 24 6 -0.000000489 -0.000001128 -0.000000830 25 6 -0.000000352 -0.000000751 -0.000000502 26 6 0.000000051 0.000000553 0.000000214 27 6 -0.000000112 0.000000434 0.000000025 28 6 -0.000000169 0.000000613 0.000000181 29 6 -0.000000017 0.000000998 0.000000340 30 6 0.000000137 0.000001128 0.000000521 31 6 0.000000121 0.000000936 0.000000471 32 1 0.000000911 -0.000001001 0.000000283 33 1 0.000000862 0.000000218 0.000000765 34 1 -0.000000242 -0.000000084 -0.000000085 35 1 0.000000003 0.000000887 0.000000323 36 1 -0.000000007 0.000000120 0.000000048 37 1 0.000000040 -0.000000561 -0.000000189 38 1 -0.000000059 -0.000001254 -0.000000529 39 1 -0.000000584 -0.000001291 -0.000000898 40 1 -0.000000482 -0.000000623 -0.000000559 41 1 -0.000000261 0.000000174 -0.000000133 42 1 -0.000000037 0.000001144 0.000000406 43 1 0.000000246 0.000001396 0.000000717 44 1 0.000000579 0.000000412 0.000000561 45 1 0.000000445 0.000000039 0.000000370 46 1 -0.000000677 0.000000541 -0.000000299 47 1 -0.000000675 0.000000953 -0.000000132 48 1 -0.000000559 0.000000971 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000047 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= 2.59D-11 DEPred=-1.31D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00293 0.00323 0.00413 0.00658 Eigenvalues --- 0.00809 0.00958 0.01132 0.01377 0.01634 Eigenvalues --- 0.01806 0.01920 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02422 Eigenvalues --- 0.02497 0.02518 0.03249 0.04644 0.04677 Eigenvalues --- 0.04950 0.05136 0.05449 0.05552 0.05595 Eigenvalues --- 0.05806 0.05948 0.06719 0.06873 0.07255 Eigenvalues --- 0.07445 0.08570 0.08598 0.09803 0.12724 Eigenvalues --- 0.14970 0.15568 0.15766 0.15863 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16072 0.16159 0.16829 0.18333 Eigenvalues --- 0.18983 0.19431 0.20721 0.22017 0.22176 Eigenvalues --- 0.22423 0.22912 0.23275 0.23399 0.23978 Eigenvalues --- 0.24443 0.24689 0.24892 0.24914 0.25018 Eigenvalues --- 0.25129 0.25304 0.25801 0.26015 0.27499 Eigenvalues --- 0.27764 0.29482 0.29796 0.30667 0.31445 Eigenvalues --- 0.32829 0.33644 0.34455 0.34509 0.34551 Eigenvalues --- 0.34679 0.34745 0.34817 0.35333 0.35404 Eigenvalues --- 0.35419 0.35476 0.35492 0.35495 0.35616 Eigenvalues --- 0.35760 0.35894 0.35976 0.36568 0.36855 Eigenvalues --- 0.40286 0.40362 0.40975 0.41901 0.42445 Eigenvalues --- 0.43000 0.44497 0.45513 0.46013 0.46733 Eigenvalues --- 0.46881 0.46958 0.47569 0.47780 0.48106 Eigenvalues --- 0.48446 0.48887 0.49333 0.51442 0.52198 Eigenvalues --- 0.52760 0.53989 0.54562 0.56569 0.59611 Eigenvalues --- 0.62825 0.68256 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.57545558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78985719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 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0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.170121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976552 6.695305 2 9 0 -1.994933 10.815061 2.800228 3 9 0 2.386830 9.360413 -0.036205 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203957 5.090587 6 7 0 2.122271 10.931489 5.941105 7 7 0 2.691553 12.622701 4.553001 8 7 0 -0.489683 7.380874 6.490438 9 7 0 3.765475 4.212458 11.970508 10 6 0 3.042659 11.807041 5.579353 11 6 0 1.468289 12.209235 4.271959 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366030 7.118857 3.456108 16 6 0 -1.475978 7.894149 5.808419 17 6 0 -2.183956 7.277348 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980411 4.692536 11.260195 20 6 0 0.122899 6.437260 8.679397 21 6 0 -0.115364 6.360407 10.059266 22 6 0 0.815477 5.786779 10.908722 23 6 0 2.015184 5.282240 10.387342 24 6 0 2.268704 5.360251 9.011656 25 6 0 1.328083 5.933242 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185284 9.289561 1.978183 28 6 0 1.299775 9.720095 0.665689 29 6 0 0.335907 10.505879 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999940 11.861965 6.080451 33 1 0 0.813878 12.605663 3.508085 34 1 0 0.898240 7.980064 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733954 7.069982 8.957256 37 1 0 -1.029248 6.767119 10.479604 38 1 0 0.623766 5.734289 11.974972 39 1 0 3.197101 4.969615 8.608940 40 1 0 1.518947 5.987350 7.104986 41 1 0 1.958264 8.675605 2.423279 42 1 0 0.459448 10.823636 -0.974776 43 1 0 -1.569419 11.481994 0.371146 44 1 0 -0.941496 11.084443 4.839074 45 1 0 -0.251445 10.109594 6.148627 46 1 0 -0.485080 6.498886 3.638100 47 1 0 -2.260437 6.516989 3.635708 48 1 0 -1.365578 7.427190 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441302 3.879320 5.595374 2.844139 0.000000 6 N 5.930893 5.179772 6.185993 3.081552 1.348539 7 N 7.626720 5.320049 5.638810 4.495311 2.190268 8 N 2.553705 5.260900 7.402025 2.757637 4.374983 9 N 9.342828 12.683481 13.136333 9.004442 10.161499 10 C 7.211358 5.838227 6.160404 4.060329 2.081009 11 C 6.590723 4.012932 5.245930 3.808230 1.344537 12 C 4.083914 3.010026 5.825367 2.419676 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712556 3.806261 5.595067 2.957218 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519744 4.973229 5.919589 18 C 2.540648 6.346714 8.770318 4.068561 5.337433 19 C 8.183196 11.567645 12.237241 7.970467 9.162651 20 C 3.979691 7.629874 9.467413 4.744955 6.048057 21 C 4.695276 8.721832 10.824949 6.069140 7.046546 22 C 6.069271 9.946341 11.620302 6.955150 7.955146 23 C 6.759253 10.210654 11.199104 6.757366 7.996146 24 C 6.292592 9.301365 9.893383 5.599381 7.131759 25 C 4.977813 7.982410 8.956744 4.461400 6.108651 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648034 3.654773 28 C 7.588153 4.075574 1.343024 4.033114 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684556 3.675208 32 H 7.998600 6.913347 6.802452 4.783941 3.123112 33 H 6.772224 3.405399 5.056463 4.298940 2.134920 34 H 4.097112 4.775387 5.736800 0.977293 3.239776 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244361 10.599567 6.036984 6.843328 37 H 4.419136 8.734483 11.356803 6.573340 7.301463 38 H 6.765953 10.809614 12.669867 7.977463 8.806262 39 H 7.118197 9.740000 9.730066 5.786200 7.456144 40 H 4.921978 7.361052 7.945274 3.610321 5.606827 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146931 2.310669 6.149665 3.359328 2.072148 45 H 3.494177 3.840470 6.765641 2.719342 2.043445 46 H 4.204452 4.648768 5.471445 2.622217 5.176641 47 H 3.462244 4.386563 6.570014 3.939971 5.954553 48 H 4.608827 3.468110 4.877592 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176011 11.265208 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952236 0.000000 11 C 2.201448 1.321481 5.662894 11.335482 2.085588 12 C 2.431634 3.599816 3.369515 10.035493 3.470106 13 C 3.293712 4.409001 2.965451 10.001894 4.286421 14 C 4.606333 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169195 10.357340 6.776708 16 C 4.710672 6.426787 1.304369 8.888139 5.981745 17 C 6.028744 8.035899 2.305422 7.756029 7.344524 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243401 10.390256 6.482230 1.162473 9.104506 20 C 5.629727 7.866690 2.461138 5.389760 6.853452 21 C 6.546835 8.798526 3.730683 4.829849 7.727130 22 C 7.270005 9.520751 4.875019 3.508327 8.343025 23 C 7.189889 9.401031 5.085714 2.591209 8.169791 24 C 6.363051 8.532385 4.248313 3.508925 7.344441 25 C 5.530394 7.726397 2.867737 4.831033 6.645109 26 C 4.018410 4.363597 4.421632 11.335528 4.647800 27 C 4.390743 4.473070 5.177746 11.501344 4.770322 28 C 5.474851 5.047114 6.527007 12.814549 5.615788 29 C 6.166514 5.501607 7.202099 13.905518 6.288479 30 C 5.908063 5.408615 6.683598 13.778475 6.195504 31 C 4.902781 4.859089 5.358745 12.559742 5.424609 32 H 2.100201 2.150279 6.356491 9.657261 1.081898 33 H 3.230222 2.148906 6.155658 12.278860 3.145697 34 H 3.253207 5.037145 1.906146 8.155999 4.393946 35 H 5.082950 6.123599 3.320578 10.941044 6.138346 36 H 6.898646 8.925597 3.349417 7.712827 8.198732 37 H 6.918961 9.124518 4.072010 5.633689 8.123650 38 H 8.103329 10.334971 5.833620 3.490891 9.145124 39 H 6.619407 8.676172 4.888210 3.492345 7.480150 40 H 5.114990 7.205242 2.520749 5.645390 6.206291 41 H 4.182226 4.544557 4.920423 10.692767 4.576309 42 H 7.113792 6.226977 8.275439 14.906974 7.113134 43 H 6.704929 6.078240 7.445183 14.691917 6.964362 44 H 3.259530 3.955643 4.080142 10.965268 4.116266 45 H 2.520537 4.186044 2.760345 9.209026 3.749202 46 H 5.634721 6.959105 2.985592 9.629329 6.662575 47 H 6.634063 7.914755 3.468624 10.539989 7.738554 48 H 6.076982 6.932221 4.175831 11.318492 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669243 4.379704 4.263926 3.667474 4.342976 19 C 10.374137 8.959120 8.918853 8.913629 9.256477 20 C 7.385883 5.359524 5.276054 4.929758 5.473959 21 C 8.379120 6.405315 6.522877 6.142224 6.763217 22 C 9.258549 7.483793 7.588472 7.339785 7.878760 23 C 9.256363 7.670942 7.620080 7.537317 7.927659 24 C 8.367435 6.824743 6.587925 6.593406 6.867904 25 C 7.389831 5.626443 5.332761 5.231843 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994862 27 C 3.723707 3.582587 2.532686 3.619729 3.661342 28 C 4.385134 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130574 4.456891 5.211566 6.628144 7.627443 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396477 2.661601 1.921874 2.470295 3.062317 35 H 4.899377 2.735876 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624915 6.561751 6.816850 6.309128 7.040357 38 H 10.098244 8.346803 8.551329 8.271062 8.857051 39 H 8.614539 7.279944 6.928155 7.069164 7.210623 40 H 6.836699 5.136351 4.614102 4.607224 4.787245 41 H 4.017989 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172668 6.057268 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068403 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485247 3.716610 1.401805 26 C 3.860726 6.240635 5.749268 10.281207 6.755867 27 C 4.868285 7.230036 6.544864 10.512415 7.360064 28 C 6.122627 8.522814 7.897537 11.846706 8.739654 29 C 6.573671 8.983914 8.545678 12.898019 9.538874 30 C 5.869154 8.214589 7.958938 12.719736 9.088214 31 C 4.527861 6.852907 6.606898 11.480082 7.760467 32 H 6.767809 7.946084 7.060206 8.903365 7.156353 33 H 5.721306 7.616508 7.214020 11.287456 8.078930 34 H 2.423584 4.171092 3.155875 7.093498 3.768811 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685834 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746831 6.893313 42 H 7.638031 10.050810 9.622254 13.915465 10.609270 43 H 6.515006 8.776599 8.662070 13.615031 9.866119 44 H 3.376874 5.133296 5.001511 9.872620 6.121872 45 H 2.554098 3.920870 3.531981 8.118962 4.475597 46 H 2.763860 4.791782 4.182566 8.565563 5.078199 47 H 2.689353 4.480413 4.393032 9.430161 5.579018 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022090 7.912765 6.702743 27 C 8.693419 9.600040 9.352075 8.129147 7.045226 28 C 10.076180 10.982952 10.710598 9.465846 8.406514 29 C 10.839120 11.845541 11.699431 10.509337 9.368657 30 C 10.323071 11.429510 11.446312 10.350888 9.121102 31 C 8.969705 10.100047 10.178343 9.135335 7.873685 32 H 7.939385 8.388140 8.110570 7.339035 6.830711 33 H 9.098609 10.063131 10.119280 9.214218 8.156445 34 H 5.101215 5.995522 5.840264 4.722358 3.528244 35 H 6.800790 8.069979 8.397441 7.540845 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657047 7.382050 6.399453 42 H 11.916413 12.911786 12.736762 11.526093 10.407409 43 H 11.054618 12.213259 12.313022 11.263451 10.001028 44 H 7.088682 8.245776 8.555162 7.777030 6.541179 45 H 5.419227 6.517941 6.812317 6.091334 4.901681 46 H 6.433291 7.420275 7.299576 6.144503 4.914665 47 H 6.774065 7.930396 8.086415 7.124042 5.812602 48 H 7.826017 8.928282 8.927711 7.816114 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600728 6.418578 7.181766 7.195446 33 H 3.147787 3.670841 4.079438 4.070098 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210500 37 H 8.335467 9.140078 10.509868 11.159188 10.518684 38 H 10.049666 10.625020 12.010142 12.843352 12.381212 39 H 8.134275 8.165555 9.447865 10.583824 10.567435 40 H 5.881503 6.107376 7.446205 8.457415 8.301879 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438118 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662852 3.187454 3.923818 4.232239 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025315 4.971966 0.000000 35 H 2.829408 7.117599 4.766676 3.474742 0.000000 36 H 7.850807 8.751253 8.539575 5.213683 5.205115 37 H 9.141900 8.402543 9.278350 5.631264 6.814862 38 H 11.035688 9.148351 10.905966 7.020155 8.938929 39 H 9.429380 7.385276 9.487239 5.010290 8.078605 40 H 7.113876 6.458800 7.565506 2.740241 5.624275 41 H 3.368889 5.262721 4.234593 3.170633 4.520337 42 H 3.389604 7.961748 4.837074 6.929716 6.060440 43 H 2.135748 7.984879 4.096722 6.552637 4.572601 44 H 2.806358 5.153963 2.677122 3.641732 2.557113 45 H 4.104364 4.598883 3.786520 2.554961 3.024761 46 H 4.246115 7.405612 6.244751 2.639683 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870492 5.725148 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202914 8.801813 10.083008 7.316521 5.416465 42 H 11.087516 12.242319 13.914899 11.559063 9.476009 43 H 9.723336 11.167038 13.133733 11.532218 9.223541 44 H 6.023971 7.103701 9.055122 8.290416 6.096597 45 H 4.826022 5.525801 7.338636 6.660705 4.587135 46 H 5.803189 6.868350 8.444973 6.372314 4.036966 47 H 5.371117 6.958254 8.858587 7.544013 5.157533 48 H 6.700440 8.105764 9.917402 8.081603 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490533 6.393295 6.056413 4.762141 4.403923 47 H 4.891528 6.870338 5.982151 4.904012 4.822615 48 H 3.550593 5.129147 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612393766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000025 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2121 320. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000013 0.000000528 0.000000287 2 9 0.000000327 0.000001049 0.000000630 3 9 -0.000000289 0.000000483 -0.000000053 4 8 -0.000000078 -0.000000045 -0.000000102 5 7 0.000000500 -0.000000269 0.000000548 6 7 0.000000530 -0.000000377 0.000000127 7 7 0.000001174 -0.000000376 0.000000594 8 7 -0.000000155 -0.000000107 -0.000000244 9 7 -0.000000534 -0.000001972 -0.000001189 10 6 0.000000841 -0.000000660 0.000000335 11 6 0.000000724 -0.000000232 0.000000625 12 6 0.000000508 0.000000256 0.000000362 13 6 0.000000015 0.000000424 0.000000137 14 6 -0.000000196 0.000000528 0.000000067 15 6 -0.000000514 0.000000851 -0.000000071 16 6 -0.000000080 0.000000453 0.000000191 17 6 -0.000000153 0.000000130 0.000000010 18 6 -0.000000120 0.000000053 -0.000000228 19 6 -0.000000123 -0.000001863 -0.000000700 20 6 -0.000000195 -0.000000571 -0.000000381 21 6 -0.000000115 -0.000000711 -0.000000358 22 6 -0.000000324 -0.000001084 -0.000000504 23 6 -0.000000398 -0.000001274 -0.000000802 24 6 -0.000000399 -0.000001080 -0.000000881 25 6 -0.000000469 -0.000000692 -0.000000616 26 6 0.000000002 0.000000547 0.000000246 27 6 -0.000000153 0.000000410 0.000000096 28 6 -0.000000192 0.000000667 0.000000111 29 6 -0.000000000 0.000000975 0.000000362 30 6 0.000000136 0.000001114 0.000000567 31 6 0.000000140 0.000000911 0.000000454 32 1 0.000000862 -0.000001003 0.000000248 33 1 0.000000783 0.000000282 0.000000629 34 1 -0.000000073 -0.000000189 -0.000000105 35 1 -0.000000030 0.000000858 0.000000320 36 1 -0.000000051 0.000000099 -0.000000003 37 1 0.000000040 -0.000000623 -0.000000190 38 1 -0.000000077 -0.000001291 -0.000000514 39 1 -0.000000530 -0.000001262 -0.000000912 40 1 -0.000000440 -0.000000555 -0.000000568 41 1 -0.000000241 0.000000142 -0.000000115 42 1 -0.000000041 0.000001139 0.000000410 43 1 0.000000251 0.000001394 0.000000713 44 1 0.000000559 0.000000442 0.000000609 45 1 0.000000457 0.000000016 0.000000313 46 1 -0.000000657 0.000000534 -0.000000287 47 1 -0.000000658 0.000000973 -0.000000120 48 1 -0.000000550 0.000000977 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000595 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 0.000000062 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= 2.36D-11 DEPred=-1.17D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00303 0.00323 0.00417 0.00678 Eigenvalues --- 0.00805 0.00951 0.01115 0.01385 0.01633 Eigenvalues --- 0.01806 0.01919 0.02045 0.02072 0.02079 Eigenvalues --- 0.02139 0.02148 0.02181 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02296 0.02419 Eigenvalues --- 0.02497 0.02519 0.03245 0.04635 0.04679 Eigenvalues --- 0.04898 0.05126 0.05452 0.05554 0.05594 Eigenvalues --- 0.05779 0.05934 0.06722 0.06874 0.07252 Eigenvalues --- 0.07450 0.08559 0.08598 0.09790 0.12735 Eigenvalues --- 0.15040 0.15571 0.15765 0.15839 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16018 0.16072 0.16163 0.16852 0.18210 Eigenvalues --- 0.18950 0.19415 0.20738 0.21995 0.22071 Eigenvalues --- 0.22374 0.22912 0.23273 0.23396 0.23985 Eigenvalues --- 0.24440 0.24694 0.24891 0.24913 0.25020 Eigenvalues --- 0.25129 0.25311 0.25803 0.25988 0.27563 Eigenvalues --- 0.27771 0.29491 0.29812 0.30698 0.31453 Eigenvalues --- 0.32833 0.33647 0.34450 0.34509 0.34547 Eigenvalues --- 0.34657 0.34731 0.34816 0.35333 0.35406 Eigenvalues --- 0.35419 0.35476 0.35493 0.35494 0.35623 Eigenvalues --- 0.35758 0.35906 0.35977 0.36565 0.36856 Eigenvalues --- 0.40274 0.40362 0.41037 0.41910 0.42443 Eigenvalues --- 0.43007 0.44488 0.45517 0.45905 0.46723 Eigenvalues --- 0.46882 0.46958 0.47575 0.47782 0.48107 Eigenvalues --- 0.48473 0.48929 0.49287 0.51352 0.52190 Eigenvalues --- 0.52722 0.53987 0.54534 0.56579 0.59608 Eigenvalues --- 0.62898 0.68235 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.49105259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77230592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.862943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976549 6.695308 2 9 0 -1.994932 10.815072 2.800228 3 9 0 2.386812 9.360386 -0.036213 4 8 0 1.081047 8.426434 4.479428 5 7 0 1.111869 11.203954 5.090585 6 7 0 2.122268 10.931489 5.941123 7 7 0 2.691593 12.622666 4.552992 8 7 0 -0.489686 7.380887 6.490444 9 7 0 3.765486 4.212474 11.970505 10 6 0 3.042673 11.807022 5.579366 11 6 0 1.468328 12.209210 4.271942 12 6 0 -0.110362 10.433919 5.116123 13 6 0 -0.055275 9.193685 4.184160 14 6 0 -1.352878 8.342789 4.378982 15 6 0 -1.366044 7.118869 3.456115 16 6 0 -1.475982 7.894161 5.808426 17 6 0 -2.183963 7.277340 8.050468 18 6 0 -0.864675 7.031825 7.769174 19 6 0 2.980420 4.692549 11.260193 20 6 0 0.122897 6.437263 8.679398 21 6 0 -0.115394 6.360345 10.059259 22 6 0 0.815449 5.786718 10.908713 23 6 0 2.015190 5.282249 10.387341 24 6 0 2.268738 5.360325 9.011664 25 6 0 1.328113 5.933313 8.170925 26 6 0 0.068877 9.646685 2.734784 27 6 0 1.185273 9.289551 1.978180 28 6 0 1.299762 9.720078 0.665683 29 6 0 0.335896 10.505865 0.054364 30 6 0 -0.782589 10.869134 0.796868 31 6 0 -0.895174 10.438615 2.108432 32 1 0 3.999948 11.861943 6.080476 33 1 0 0.813933 12.605631 3.508049 34 1 0 0.898236 7.980070 5.329393 35 1 0 -2.211527 8.977207 4.142409 36 1 0 -2.733962 7.069969 8.957254 37 1 0 -1.029305 6.766999 10.479593 38 1 0 0.623715 5.734176 11.974956 39 1 0 3.197160 4.969744 8.608953 40 1 0 1.519000 5.987471 7.105002 41 1 0 1.958251 8.675592 2.423276 42 1 0 0.459436 10.823617 -0.974784 43 1 0 -1.569423 11.481992 0.371143 44 1 0 -0.941485 11.084462 4.839067 45 1 0 -0.251447 10.109610 6.148624 46 1 0 -0.485094 6.498896 3.638104 47 1 0 -2.260451 6.517004 3.635719 48 1 0 -1.365596 7.427201 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916186 0.000000 3 F 8.710037 5.418597 0.000000 4 O 4.634528 4.241103 4.792525 0.000000 5 N 5.441318 3.879327 5.595380 2.844131 0.000000 6 N 5.930896 5.179779 6.186023 3.081557 1.348539 7 N 7.626738 5.320065 5.638808 4.495289 2.190268 8 N 2.553705 5.260902 7.402020 2.757636 4.374977 9 N 9.342830 12.683481 13.136324 9.004438 10.161485 10 C 7.211365 5.838239 6.160430 4.060321 2.081010 11 C 6.590747 4.012945 5.245913 3.808205 1.344537 12 C 4.083933 3.010025 5.825368 2.419676 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002812 5.874923 2.437432 3.842867 15 C 3.712546 3.806259 5.595058 2.957220 5.049699 16 C 1.734644 4.224960 7.157569 2.930520 4.262276 17 C 1.713058 6.333743 9.519741 4.973232 5.919604 18 C 2.540648 6.346720 8.770315 4.068562 5.337436 19 C 8.183198 11.567646 12.237232 7.970464 9.162638 20 C 3.979691 7.629878 9.467408 4.744955 6.048056 21 C 4.695275 8.721857 10.824963 6.069160 7.046591 22 C 6.069270 9.946362 11.620313 6.955167 7.955182 23 C 6.759254 10.210655 11.199097 6.757363 7.996136 24 C 6.292595 9.301348 9.893356 5.599356 7.131704 25 C 4.977816 7.982392 8.956717 4.461372 6.108593 26 C 5.260835 2.372492 3.623977 2.357389 3.010436 27 C 6.418392 3.621696 2.346591 2.648033 3.654777 28 C 7.588153 4.075574 1.343024 4.033113 4.670862 29 C 7.835310 3.614989 2.350868 4.945753 5.143247 30 C 6.922378 2.342254 3.607692 4.795953 4.705007 31 C 5.602075 1.352690 4.066142 3.684555 3.675216 32 H 7.998601 6.913360 6.802491 4.783937 3.123112 33 H 6.772257 3.405413 5.056417 4.298908 2.134920 34 H 4.097115 4.775388 5.736798 0.977292 3.239768 35 H 2.843511 2.286069 6.225144 3.355290 4.111253 36 H 2.447739 7.244372 10.599565 6.036987 6.843346 37 H 4.419134 8.734528 11.356834 6.573377 7.301548 38 H 6.765952 10.809646 12.669888 7.977490 8.806323 39 H 7.118200 9.739967 9.730020 5.786158 7.456053 40 H 4.921983 7.361014 7.945225 3.610261 5.606722 41 H 6.555322 4.510779 2.588762 2.249295 3.771408 42 H 8.869010 4.502745 2.595523 5.990101 6.112204 43 H 7.364061 2.554662 4.507654 5.765365 5.435050 44 H 4.146961 2.310667 6.149662 3.359328 2.072149 45 H 3.494193 3.840465 6.765645 2.719344 2.043445 46 H 4.204442 4.648766 5.471432 2.622218 5.176637 47 H 3.462227 4.386563 6.570004 3.939972 5.954551 48 H 4.608818 3.468106 4.877583 3.358019 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430435 0.000000 9 N 9.175989 11.265170 7.627345 0.000000 10 C 1.320821 1.357194 5.735703 9.952199 0.000000 11 C 2.201448 1.321481 5.662885 11.335457 2.085588 12 C 2.431633 3.599817 3.369518 10.035494 3.470106 13 C 3.293718 4.408994 2.965450 10.001892 4.286422 14 C 4.606332 5.891126 2.475607 10.044320 5.723871 15 C 5.734078 6.925267 3.169197 10.357343 6.776706 16 C 4.710666 6.426784 1.304369 8.888139 5.981738 17 C 6.028746 8.035912 2.305422 7.756032 7.344527 18 C 5.241277 7.365349 1.377538 6.858449 6.547147 19 C 8.243380 10.390222 6.482230 1.162473 9.104471 20 C 5.629716 7.866678 2.461138 5.389761 6.853437 21 C 6.546873 8.798569 3.730689 4.829849 7.727168 22 C 7.270034 9.520782 4.875023 3.508328 8.343052 23 C 7.189871 9.401003 5.085714 2.591209 8.169761 24 C 6.362982 8.532300 4.248308 3.508926 7.344354 25 C 5.530323 7.726316 2.867730 4.831034 6.645024 26 C 4.018426 4.363597 4.421631 11.335524 4.647813 27 C 4.390767 4.473065 5.177742 11.501338 4.770339 28 C 5.474878 5.047116 6.527004 12.814542 5.615813 29 C 6.166539 5.501618 7.202097 13.905512 6.288505 30 C 5.908083 5.408630 6.683597 13.778471 6.195527 31 C 4.902796 4.859100 5.358745 12.559740 5.424626 32 H 2.100201 2.150279 6.356473 9.657214 1.081898 33 H 3.230222 2.148907 6.155652 12.278839 3.145697 34 H 3.253205 5.037124 1.906145 8.155996 4.393933 35 H 5.082949 6.123604 3.320578 10.941044 6.138347 36 H 6.898650 8.925616 3.349417 7.712833 8.198739 37 H 6.919039 9.124610 4.072021 5.633688 8.123734 38 H 8.103386 10.335035 5.833626 3.490891 9.145183 39 H 6.619299 8.676038 4.888202 3.492346 7.480015 40 H 5.114867 7.205105 2.520736 5.645390 6.206151 41 H 4.182251 4.544543 4.920418 10.692759 4.576322 42 H 7.113819 6.226990 8.275437 14.906967 7.113163 43 H 6.704947 6.078261 7.445183 14.691914 6.964385 44 H 3.259526 3.955649 4.080152 10.965273 4.116267 45 H 2.520529 4.186045 2.760349 9.209032 3.749198 46 H 5.634724 6.959088 2.985594 9.629333 6.662570 47 H 6.634063 7.914748 3.468625 10.539992 7.738551 48 H 6.076990 6.932215 4.175833 11.318496 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379713 1.552344 0.000000 14 C 4.787470 2.541663 1.563890 0.000000 15 C 5.883094 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965565 2.519010 1.503241 2.479219 17 C 7.206929 4.782697 4.811655 3.912249 4.669281 18 C 6.669247 4.379716 4.263929 3.667474 4.342973 19 C 10.374115 8.959122 8.918852 8.913629 9.256479 20 C 7.385880 5.359533 5.276056 4.929758 5.473957 21 C 8.379167 6.405359 6.522900 6.142231 6.763209 22 C 9.258584 7.483829 7.588491 7.339791 7.878753 23 C 9.256346 7.670946 7.620079 7.537318 7.927660 24 C 8.367367 6.824713 6.587904 6.593400 6.867913 25 C 7.389764 5.626409 5.332737 5.231837 5.558188 26 C 3.299674 2.514487 1.523586 2.534743 2.994857 27 C 3.723690 3.582588 2.532686 3.619726 3.661335 28 C 4.385121 4.722757 3.806953 4.766761 4.653957 29 C 4.687403 5.081902 4.350867 5.121833 5.093158 30 C 4.351846 4.392866 3.848358 4.420316 4.634275 31 C 3.660864 3.108402 2.562016 3.123680 3.613680 32 H 3.130574 4.456891 5.211569 6.628142 7.627443 33 H 1.081163 2.855968 3.585251 4.860598 5.904198 34 H 4.396456 2.661603 1.921875 2.470296 3.062319 35 H 4.899382 2.735876 2.167493 1.093495 2.153894 36 H 8.125466 5.740533 5.870942 4.948539 5.668872 37 H 8.625008 6.561827 6.816892 6.309142 7.040344 38 H 10.098310 8.346858 8.551359 8.271070 8.857040 39 H 8.614429 7.279889 6.928117 7.069154 7.210638 40 H 6.836580 5.136279 4.614051 4.607211 4.787266 41 H 4.017965 3.823912 2.724596 3.859938 3.813277 42 H 5.519589 6.129901 5.434732 6.172665 6.057260 43 H 4.997300 5.073673 4.697669 5.095514 5.347454 44 H 2.719170 1.091206 2.188449 2.810284 4.221224 45 H 3.299679 1.091393 2.176355 2.732479 4.175698 46 H 6.068384 4.220115 2.782950 2.168384 1.092501 47 H 6.834455 4.707091 3.511155 2.170166 1.092915 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719467 3.025739 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942204 3.762442 2.451184 2.423804 25 C 4.158037 3.762392 2.485247 3.716611 1.401805 26 C 3.860726 6.240640 5.749269 10.281204 6.755867 27 C 4.868283 7.230037 6.544863 10.512410 7.360062 28 C 6.122624 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983916 8.545678 12.898014 9.538873 30 C 5.869155 8.214594 7.958940 12.719733 9.088215 31 C 4.527863 6.852914 6.606902 11.480080 7.760469 32 H 6.767799 7.946081 7.060191 8.903320 7.156330 33 H 5.721311 7.616537 7.214029 11.287438 8.078931 34 H 2.423585 4.171095 3.155877 7.093495 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825952 2.737578 2.728298 4.581547 2.162637 38 H 6.862970 5.066164 4.646268 2.673935 3.406737 39 H 6.183318 5.881614 4.632053 2.674488 3.407296 40 H 3.779747 4.033559 2.685835 4.591099 2.151776 41 H 4.885062 7.125892 6.264943 9.746823 6.893308 42 H 7.638029 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776605 8.662074 13.615030 9.866121 44 H 3.376887 5.133325 5.001529 9.872627 6.121888 45 H 2.554102 3.920890 3.531996 8.118969 4.475610 46 H 2.763859 4.791773 4.182563 8.565566 5.078198 47 H 2.689351 4.480398 4.393026 9.430163 5.579014 48 H 3.434340 5.703702 5.399248 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030064 9.070272 9.022088 7.912742 6.702719 27 C 8.693436 9.600054 9.352070 8.129121 7.045199 28 C 10.076197 10.982966 10.710592 9.465820 8.406488 29 C 10.839139 11.845556 11.699427 10.509314 9.368633 30 C 10.323092 11.429527 11.446310 10.350866 9.121080 31 C 8.969727 10.100066 10.178343 9.135315 7.873663 32 H 7.939416 8.388161 8.110531 7.338936 6.830617 33 H 9.098659 10.063170 10.119268 9.214156 8.156385 34 H 5.101234 5.995537 5.840262 4.722336 3.528217 35 H 6.800798 8.069986 8.397441 7.540838 6.166302 36 H 2.928290 4.248911 5.272147 5.287045 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084233 41 H 8.244308 9.036273 8.657040 7.382022 6.399425 42 H 11.916431 12.911801 12.736758 11.526069 10.407385 43 H 11.054640 12.213278 12.313021 11.263432 10.001008 44 H 7.088732 8.245818 8.555171 7.777007 6.541154 45 H 5.419278 6.517984 6.812325 6.091308 4.901650 46 H 6.433281 7.420267 7.299579 6.144516 4.914679 47 H 6.774044 7.930380 8.086416 7.124060 5.812622 48 H 7.826011 8.928278 8.927713 7.816121 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617325 5.600753 6.418612 7.181800 7.195474 33 H 3.147763 3.670801 4.079398 4.070071 3.593718 34 H 3.193343 3.609399 4.993900 5.875525 5.631664 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294827 8.306288 9.593964 10.024513 9.210506 37 H 8.335506 9.140112 10.509902 11.159225 10.518724 38 H 10.049694 10.625045 12.010166 12.843378 12.381241 39 H 8.134236 8.165512 9.447821 10.583783 10.567397 40 H 5.881455 6.107325 7.446156 8.457370 8.301837 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985966 4.051048 45 H 3.459944 4.486565 5.711446 6.135307 5.431416 46 H 3.321362 3.651470 4.732548 5.438108 5.221121 47 H 4.004043 4.723078 5.635238 5.956353 5.402239 48 H 2.662847 3.187448 3.923810 4.232230 3.844711 31 32 33 34 35 31 C 0.000000 32 H 6.462602 0.000000 33 H 3.094501 4.161867 0.000000 34 H 4.431180 5.025303 4.971942 0.000000 35 H 2.829410 7.117599 4.766684 3.474743 0.000000 36 H 7.850814 8.751252 8.539611 5.213686 5.205115 37 H 9.141942 8.402622 9.278446 5.631298 6.814878 38 H 11.035718 9.148407 10.906034 7.020179 8.938939 39 H 9.429344 7.385125 9.487136 5.010252 8.078593 40 H 7.113834 6.458651 7.565397 2.740180 5.624261 41 H 3.368889 5.262744 4.234549 3.170631 4.520336 42 H 3.389604 7.961787 4.837049 6.929715 6.060440 43 H 2.135748 7.984907 4.096723 6.552637 4.572603 44 H 2.806355 5.153963 2.677136 3.641736 2.557119 45 H 4.104361 4.598877 3.786527 2.554966 3.024755 46 H 4.246110 7.405610 6.244725 2.639685 3.062175 47 H 4.424434 8.587072 6.821988 3.871227 2.512315 48 H 3.062599 7.870499 5.725128 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707958 2.456687 0.000000 39 H 6.301624 4.959074 4.305455 0.000000 40 H 4.763436 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801844 10.083031 7.316475 5.416410 42 H 11.087517 12.242355 13.914926 11.559022 9.475966 43 H 9.723343 11.167079 13.133763 11.532182 9.223502 44 H 6.024002 7.103783 9.055182 8.290368 6.096537 45 H 4.826044 5.525885 7.338697 6.660656 4.587066 46 H 5.803179 6.868334 8.444960 6.372334 4.036995 47 H 5.371100 6.958220 8.858561 7.544043 5.157575 48 H 6.700430 8.105755 9.917395 8.081614 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985940 4.529314 0.000000 45 H 4.562608 7.194310 6.082745 1.772408 0.000000 46 H 3.490523 6.393284 6.056406 4.762144 4.403925 47 H 4.891520 6.870330 5.982147 4.904018 4.822614 48 H 3.550588 5.129138 4.542107 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614421739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000040 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000587 0.000000183 2 9 0.000000323 0.000001047 0.000000613 3 9 -0.000000299 0.000000519 -0.000000061 4 8 -0.000000071 0.000000026 -0.000000342 5 7 0.000000668 0.000000072 0.000000167 6 7 0.000000840 -0.000000583 0.000000644 7 7 0.000000628 -0.000000461 0.000000375 8 7 -0.000000339 0.000000193 -0.000000102 9 7 -0.000000444 -0.000002028 -0.000001108 10 6 0.000000743 -0.000000854 0.000000298 11 6 0.000000866 0.000000166 0.000000632 12 6 0.000000443 -0.000000103 0.000000337 13 6 0.000000123 0.000000446 0.000000158 14 6 -0.000000124 0.000000549 0.000000177 15 6 -0.000000534 0.000000719 -0.000000089 16 6 -0.000000047 0.000000327 -0.000000106 17 6 0.000000017 0.000000258 -0.000000086 18 6 -0.000000154 -0.000000421 0.000000099 19 6 -0.000000450 -0.000001686 -0.000000989 20 6 -0.000000206 -0.000000487 -0.000000326 21 6 -0.000000097 -0.000000740 -0.000000515 22 6 0.000000036 -0.000001137 -0.000000597 23 6 -0.000000430 -0.000001264 -0.000000723 24 6 -0.000000522 -0.000001137 -0.000000739 25 6 -0.000000340 -0.000000749 -0.000000456 26 6 0.000000062 0.000000540 0.000000225 27 6 -0.000000078 0.000000430 -0.000000010 28 6 -0.000000221 0.000000615 0.000000237 29 6 0.000000011 0.000001000 0.000000327 30 6 0.000000162 0.000001122 0.000000484 31 6 0.000000070 0.000000963 0.000000488 32 1 0.000000878 -0.000001004 0.000000267 33 1 0.000000849 0.000000215 0.000000786 34 1 -0.000000292 -0.000000112 0.000000065 35 1 0.000000014 0.000000908 0.000000328 36 1 0.000000021 0.000000113 0.000000057 37 1 0.000000043 -0.000000542 -0.000000181 38 1 -0.000000048 -0.000001241 -0.000000542 39 1 -0.000000604 -0.000001301 -0.000000886 40 1 -0.000000495 -0.000000643 -0.000000580 41 1 -0.000000263 0.000000181 -0.000000131 42 1 -0.000000037 0.000001141 0.000000418 43 1 0.000000237 0.000001398 0.000000720 44 1 0.000000588 0.000000428 0.000000530 45 1 0.000000446 0.000000060 0.000000423 46 1 -0.000000682 0.000000549 -0.000000306 47 1 -0.000000682 0.000000946 -0.000000141 48 1 -0.000000559 0.000000978 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000075 Search for a local minimum. Step number 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= -5.23D-11 DEPred=-2.86D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00294 0.00323 0.00413 0.00659 Eigenvalues --- 0.00809 0.00959 0.01130 0.01382 0.01635 Eigenvalues --- 0.01806 0.01921 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02423 Eigenvalues --- 0.02497 0.02518 0.03250 0.04648 0.04678 Eigenvalues --- 0.04953 0.05138 0.05451 0.05552 0.05595 Eigenvalues --- 0.05808 0.05955 0.06723 0.06874 0.07271 Eigenvalues --- 0.07447 0.08571 0.08598 0.09806 0.12724 Eigenvalues --- 0.14961 0.15575 0.15773 0.15864 0.15960 Eigenvalues --- 0.15994 0.16000 0.16000 0.16005 0.16011 Eigenvalues --- 0.16018 0.16074 0.16160 0.16828 0.18342 Eigenvalues --- 0.18997 0.19421 0.20742 0.22017 0.22183 Eigenvalues --- 0.22418 0.22913 0.23273 0.23406 0.23978 Eigenvalues --- 0.24440 0.24687 0.24887 0.24913 0.25016 Eigenvalues --- 0.25128 0.25308 0.25801 0.26031 0.27474 Eigenvalues --- 0.27765 0.29489 0.29797 0.30665 0.31441 Eigenvalues --- 0.32830 0.33636 0.34455 0.34509 0.34550 Eigenvalues --- 0.34682 0.34733 0.34818 0.35334 0.35408 Eigenvalues --- 0.35419 0.35476 0.35492 0.35495 0.35623 Eigenvalues --- 0.35762 0.35901 0.35977 0.36573 0.36859 Eigenvalues --- 0.40289 0.40363 0.41028 0.41915 0.42446 Eigenvalues --- 0.42999 0.44499 0.45513 0.46001 0.46730 Eigenvalues --- 0.46866 0.46958 0.47568 0.47779 0.48106 Eigenvalues --- 0.48465 0.48893 0.49325 0.51396 0.52166 Eigenvalues --- 0.52750 0.53987 0.54545 0.56555 0.59608 Eigenvalues --- 0.62833 0.68265 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.88749545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80394474D-03 Quartic linear search produced a step of -0.15731. Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 -0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 -0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 -0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 -0.00000 0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 -0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 -0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 -0.00000 -0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 -0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 -0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11180 0.00000 0.00000 -0.00000 0.00000 2.11180 A5 2.25689 -0.00000 -0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 -0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 -0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 -0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 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1.88955 A39 1.98254 -0.00000 -0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 -0.00000 0.00000 2.14394 A41 2.15642 0.00000 -0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A44 2.24916 -0.00000 -0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 -0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 -0.00000 0.00000 -0.00000 2.11497 A49 2.09303 0.00000 -0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 -0.00000 0.00000 0.00000 2.10847 A52 2.09871 -0.00000 -0.00000 0.00000 0.00000 2.09871 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 -0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 -0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 -0.00000 0.00000 0.00000 2.10857 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 -0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 -0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 -0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 -0.00000 0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 -0.00000 0.00000 0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 -0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 -0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 -0.00000 -0.00000 -0.00000 -0.00000 1.27932 D6 -0.82539 0.00000 -0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 -0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 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1.01243 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 -0.00000 -0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 -0.00000 -0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 -0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 0.00000 -0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 -0.00000 -0.00000 -0.00000 -0.00000 -2.11154 D53 1.04537 -0.00000 -0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 -0.00000 -0.00000 1.00726 D55 3.10225 0.00000 0.00000 -0.00000 -0.00000 3.10225 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13042 0.00000 0.00000 -0.00000 -0.00000 -1.13042 D58 0.96457 0.00000 0.00000 -0.00000 -0.00000 0.96457 D59 3.05524 0.00000 0.00000 -0.00000 -0.00000 3.05524 D60 3.08693 -0.00000 0.00000 -0.00000 -0.00000 3.08693 D61 -1.10126 -0.00000 0.00000 -0.00000 -0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 -0.00000 -0.00000 0.98940 D63 2.36323 -0.00000 -0.00000 -0.00001 -0.00002 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D118 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 -0.00000 0.00000 0.00000 0.00082 D121 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.846688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976570 6.695314 2 9 0 -1.994936 10.815064 2.800224 3 9 0 2.386818 9.360395 -0.036211 4 8 0 1.081049 8.426435 4.479427 5 7 0 1.111864 11.203955 5.090586 6 7 0 2.122262 10.931493 5.941126 7 7 0 2.691584 12.622670 4.552994 8 7 0 -0.489685 7.380882 6.490442 9 7 0 3.765482 4.212460 11.970502 10 6 0 3.042665 11.807027 5.579369 11 6 0 1.468321 12.209211 4.271942 12 6 0 -0.110366 10.433917 5.116121 13 6 0 -0.055275 9.193683 4.184157 14 6 0 -1.352876 8.342784 4.378980 15 6 0 -1.366041 7.118863 3.456115 16 6 0 -1.475979 7.894160 5.808425 17 6 0 -2.183955 7.277363 8.050475 18 6 0 -0.864672 7.031830 7.769176 19 6 0 2.980417 4.692538 11.260191 20 6 0 0.122899 6.437265 8.679399 21 6 0 -0.115390 6.360348 10.059260 22 6 0 0.815452 5.786718 10.908713 23 6 0 2.015188 5.282242 10.387340 24 6 0 2.268734 5.360315 9.011663 25 6 0 1.328111 5.933307 8.170924 26 6 0 0.068878 9.646684 2.734781 27 6 0 1.185276 9.289555 1.978179 28 6 0 1.299765 9.720083 0.665683 29 6 0 0.335898 10.505867 0.054363 30 6 0 -0.782589 10.869131 0.796865 31 6 0 -0.895176 10.438611 2.108429 32 1 0 3.999939 11.861952 6.080481 33 1 0 0.813927 12.605630 3.508049 34 1 0 0.898237 7.980070 5.329391 35 1 0 -2.211525 8.977202 4.142407 36 1 0 -2.733952 7.070004 8.957266 37 1 0 -1.029298 6.767007 10.479596 38 1 0 0.623719 5.734179 11.974957 39 1 0 3.197153 4.969727 8.608951 40 1 0 1.518996 5.987462 7.105001 41 1 0 1.958256 8.675598 2.423276 42 1 0 0.459438 10.823620 -0.974785 43 1 0 -1.569425 11.481987 0.371139 44 1 0 -0.941489 11.084458 4.839063 45 1 0 -0.251451 10.109607 6.148621 46 1 0 -0.485090 6.498892 3.638104 47 1 0 -2.260447 6.516997 3.635720 48 1 0 -1.365593 7.427194 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441298 3.879330 5.595380 2.844132 0.000000 6 N 5.930876 5.179782 6.186024 3.081560 1.348539 7 N 7.626717 5.320067 5.638805 4.495290 2.190268 8 N 2.553705 5.260903 7.402024 2.757638 4.374980 9 N 9.342830 12.683485 13.136329 9.004442 10.161493 10 C 7.211345 5.838242 6.160429 4.060323 2.081009 11 C 6.590727 4.012948 5.245910 3.808205 1.344537 12 C 4.083914 3.010026 5.825367 2.419676 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874926 2.437432 3.842867 15 C 3.712555 3.806258 5.595066 2.957221 5.049701 16 C 1.734644 4.224958 7.157571 2.930519 4.262273 17 C 1.713058 6.333735 9.519742 4.973229 5.919586 18 C 2.540648 6.346719 8.770318 4.068562 5.337431 19 C 8.183198 11.567649 12.237237 7.970467 9.162646 20 C 3.979691 7.629879 9.467412 4.744956 6.048055 21 C 4.695274 8.721858 10.824966 6.069161 7.046589 22 C 6.069270 9.946363 11.620316 6.955168 7.955182 23 C 6.759255 10.210658 11.199101 6.757366 7.996142 24 C 6.292595 9.301352 9.893362 5.599361 7.131713 25 C 4.977817 7.982394 8.956722 4.461376 6.108599 26 C 5.260831 2.372493 3.623977 2.357390 3.010437 27 C 6.418391 3.621696 2.346591 2.648033 3.654777 28 C 7.588152 4.075574 1.343024 4.033114 4.670862 29 C 7.835308 3.614989 2.350868 4.945754 5.143247 30 C 6.922373 2.342254 3.607692 4.795954 4.705008 31 C 5.602069 1.352690 4.066142 3.684556 3.675217 32 H 7.998581 6.913363 6.802490 4.783939 3.123112 33 H 6.772237 3.405415 5.056414 4.298908 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239768 35 H 2.843508 2.286067 6.225146 3.355290 4.111252 36 H 2.447739 7.244362 10.599566 6.036984 6.843322 37 H 4.419134 8.734528 11.356836 6.573377 7.301542 38 H 6.765951 10.809647 12.669891 7.977491 8.806322 39 H 7.118201 9.739972 9.730028 5.786164 7.456066 40 H 4.921984 7.361017 7.945232 3.610267 5.606731 41 H 6.555322 4.510779 2.588762 2.249296 3.771408 42 H 8.869008 4.502745 2.595523 5.990102 6.112204 43 H 7.364055 2.554662 4.507654 5.765366 5.435052 44 H 4.146940 2.310669 6.149660 3.359328 2.072149 45 H 3.494171 3.840465 6.765644 2.719345 2.043445 46 H 4.204453 4.648765 5.471440 2.622219 5.176638 47 H 3.462243 4.386562 6.570013 3.939973 5.954552 48 H 4.608825 3.468105 4.877592 3.358020 5.253495 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430438 0.000000 9 N 9.176000 11.265182 7.627346 0.000000 10 C 1.320821 1.357194 5.735706 9.952211 0.000000 11 C 2.201448 1.321481 5.662888 11.335467 2.085588 12 C 2.431634 3.599816 3.369520 10.035500 3.470106 13 C 3.293720 4.408994 2.965453 10.001896 4.286422 14 C 4.606333 5.891126 2.475607 10.044321 5.723871 15 C 5.734081 6.925269 3.169194 10.357340 6.776708 16 C 4.710663 6.426780 1.304369 8.888139 5.981734 17 C 6.028726 8.035893 2.305422 7.756032 7.344507 18 C 5.241271 7.365343 1.377538 6.858449 6.547140 19 C 8.243389 10.390232 6.482230 1.162473 9.104481 20 C 5.629715 7.866677 2.461139 5.389761 6.853435 21 C 6.546869 8.798566 3.730690 4.829849 7.727164 22 C 7.270034 9.520781 4.875024 3.508328 8.343052 23 C 7.189877 9.401010 5.085714 2.591209 8.169768 24 C 6.362993 8.532311 4.248308 3.508925 7.344366 25 C 5.530330 7.726322 2.867730 4.831033 6.645032 26 C 4.018429 4.363598 4.421633 11.335529 4.647814 27 C 4.390769 4.473064 5.177745 11.501343 4.770339 28 C 5.474880 5.047114 6.527007 12.814547 5.615812 29 C 6.166541 5.501617 7.202100 13.905517 6.288505 30 C 5.908085 5.408631 6.683599 13.778476 6.195528 31 C 4.902798 4.859101 5.358748 12.559745 5.424628 32 H 2.100200 2.150279 6.356476 9.657228 1.081898 33 H 3.230222 2.148906 6.155654 12.278848 3.145697 34 H 3.253207 5.037124 1.906146 8.156000 4.393935 35 H 5.082948 6.123602 3.320579 10.941045 6.138346 36 H 6.898624 8.925589 3.349417 7.712833 8.198712 37 H 6.919031 9.124602 4.072023 5.633687 8.123726 38 H 8.103384 10.335033 5.833627 3.490891 9.145181 39 H 6.619316 8.676054 4.888202 3.492346 7.480034 40 H 5.114879 7.205116 2.520735 5.645390 6.206163 41 H 4.182252 4.544541 4.920422 10.692764 4.576322 42 H 7.113820 6.226989 8.275439 14.906972 7.113163 43 H 6.704949 6.078262 7.445185 14.691919 6.964387 44 H 3.259526 3.955649 4.080154 10.965279 4.116266 45 H 2.520529 4.186045 2.760351 9.209039 3.749199 46 H 5.634727 6.959091 2.985592 9.629329 6.662572 47 H 6.634064 7.914749 3.468621 10.539986 7.738552 48 H 6.076993 6.932218 4.175831 11.318493 6.976727 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379713 1.552343 0.000000 14 C 4.787470 2.541661 1.563891 0.000000 15 C 5.883096 3.914322 2.559889 1.532917 0.000000 16 C 5.445121 2.965560 2.519009 1.503241 2.479220 17 C 7.206911 4.782681 4.811650 3.912249 4.669288 18 C 6.669241 4.379711 4.263929 3.667475 4.342975 19 C 10.374124 8.959128 8.918856 8.913630 9.256476 20 C 7.385879 5.359532 5.276058 4.929759 5.473957 21 C 8.379164 6.405358 6.522901 6.142232 6.763209 22 C 9.258584 7.483830 7.588493 7.339791 7.878752 23 C 9.256352 7.670950 7.620083 7.537318 7.927658 24 C 8.367377 6.824719 6.587908 6.593401 6.867910 25 C 7.389769 5.626413 5.332740 5.231837 5.558185 26 C 3.299675 2.514487 1.523586 2.534744 2.994860 27 C 3.723689 3.582587 2.532686 3.619728 3.661340 28 C 4.385120 4.722756 3.806953 4.766763 4.653963 29 C 4.687402 5.081902 4.350867 5.121835 5.093163 30 C 4.351847 4.392866 3.848358 4.420317 4.634278 31 C 3.660865 3.108402 2.562017 3.123681 3.613682 32 H 3.130574 4.456891 5.211570 6.628142 7.627445 33 H 1.081163 2.855968 3.585250 4.860598 5.904199 34 H 4.396456 2.661602 1.921874 2.470294 3.062318 35 H 4.899381 2.735875 2.167492 1.093495 2.153895 36 H 8.125442 5.740514 5.870936 4.948539 5.668882 37 H 8.625002 6.561823 6.816892 6.309143 7.040346 38 H 10.098308 8.346858 8.551360 8.271071 8.857040 39 H 8.614443 7.279897 6.928123 7.069154 7.210633 40 H 6.836589 5.136285 4.614056 4.607210 4.787262 41 H 4.017963 3.823911 2.724596 3.859940 3.813283 42 H 5.519588 6.129901 5.434732 6.172668 6.057266 43 H 4.997301 5.073673 4.697669 5.095515 5.347457 44 H 2.719169 1.091206 2.188448 2.810282 4.221223 45 H 3.299679 1.091393 2.176355 2.732477 4.175697 46 H 6.068386 4.220115 2.782951 2.168384 1.092501 47 H 6.834456 4.707090 3.511156 2.170166 1.092915 48 H 5.862925 4.236878 2.827184 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607143 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719468 3.025738 2.501359 3.715891 1.402396 22 C 5.975358 4.403179 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942205 3.762442 2.451184 2.423804 25 C 4.158037 3.762393 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749270 10.281208 6.755869 27 C 4.868284 7.230036 6.544864 10.512414 7.360065 28 C 6.122626 8.522813 7.897538 11.846704 8.739654 29 C 6.573671 8.983914 8.545680 12.898018 9.538875 30 C 5.869155 8.214590 7.958941 12.719737 9.088217 31 C 4.527862 6.852909 6.606901 11.480084 7.760470 32 H 6.767796 7.946061 7.060184 8.903332 7.156329 33 H 5.721307 7.616519 7.214024 11.287445 8.078930 34 H 2.423583 4.171091 3.155876 7.093499 3.768813 35 H 2.118874 4.261832 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825954 2.737576 2.728298 4.581546 2.162637 38 H 6.862971 5.066163 4.646268 2.673935 3.406737 39 H 6.183318 5.881615 4.632053 2.674488 3.407296 40 H 3.779747 4.033561 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746828 6.893312 42 H 7.638031 10.050811 9.622255 13.915464 10.609271 43 H 6.515007 8.776601 8.662074 13.615034 9.866122 44 H 3.376883 5.133309 5.001525 9.872632 6.121887 45 H 2.554096 3.920870 3.531989 8.118975 4.475608 46 H 2.763861 4.791782 4.182566 8.565563 5.078198 47 H 2.689352 4.480410 4.393028 9.430157 5.579013 48 H 3.434340 5.703708 5.399250 10.233841 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030065 9.070274 9.022091 7.912747 6.702722 27 C 8.693438 9.600056 9.352075 8.129127 7.045204 28 C 10.076199 10.982968 10.710596 9.465825 8.406493 29 C 10.839140 11.845559 11.699431 10.509319 9.368637 30 C 10.323093 11.429529 11.446314 10.350871 9.121084 31 C 8.969728 10.100068 10.178346 9.135319 7.873666 32 H 7.939412 8.388161 8.110539 7.338950 6.830626 33 H 9.098657 10.063170 10.119273 9.214164 8.156390 34 H 5.101235 5.995538 5.840266 4.722341 3.528221 35 H 6.800799 8.069987 8.397442 7.540839 6.166302 36 H 2.928287 4.248910 5.272147 5.287046 4.290777 37 H 1.085026 2.132653 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244310 9.036276 8.657045 7.382028 6.399430 42 H 11.916433 12.911803 12.736762 11.526074 10.407389 43 H 11.054641 12.213280 12.313025 11.263436 10.001011 44 H 7.088731 8.245819 8.555175 7.777013 6.541157 45 H 5.419276 6.517985 6.812330 6.091314 4.901653 46 H 6.433282 7.420266 7.299576 6.144512 4.914676 47 H 6.774044 7.930378 8.086411 7.124054 5.812617 48 H 7.826012 8.928278 8.927711 7.816118 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617327 5.600754 6.418612 7.181801 7.195476 33 H 3.147762 3.670799 4.079396 4.070070 3.593719 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039765 4.996863 5.053542 4.100476 36 H 7.294823 8.306287 9.593963 10.024511 9.210501 37 H 8.335507 9.140113 10.509904 11.159226 10.518725 38 H 10.049696 10.625046 12.010168 12.843380 12.381243 39 H 8.134242 8.165519 9.447829 10.583790 10.567403 40 H 5.881460 6.107331 7.446163 8.457376 8.301842 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741539 3.991173 4.929690 4.985965 4.051047 45 H 3.459944 4.486565 5.711446 6.135307 5.431416 46 H 3.321365 3.651475 4.732554 5.438113 5.221124 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187455 3.923817 4.232237 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462604 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025305 4.971941 0.000000 35 H 2.829410 7.117598 4.766683 3.474741 0.000000 36 H 7.850808 8.751225 8.539588 5.213683 5.205113 37 H 9.141942 8.402613 9.278441 5.631298 6.814880 38 H 11.035720 9.148405 10.906033 7.020180 8.938940 39 H 9.429350 7.385146 9.487148 5.010259 8.078593 40 H 7.113838 6.458665 7.565404 2.740186 5.624260 41 H 3.368889 5.262744 4.234546 3.170632 4.520337 42 H 3.389604 7.961787 4.837047 6.929716 6.060442 43 H 2.135748 7.984909 4.096724 6.552636 4.572603 44 H 2.806355 5.153962 2.677135 3.641735 2.557117 45 H 4.104362 4.598878 3.786527 2.554965 3.024753 46 H 4.246112 7.405613 6.244727 2.639685 3.062176 47 H 4.424437 8.587073 6.821989 3.871226 2.512316 48 H 3.062602 7.870503 5.725131 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707955 2.456686 0.000000 39 H 6.301626 4.959074 4.305455 0.000000 40 H 4.763439 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801846 10.083033 7.316483 5.416417 42 H 11.087515 12.242356 13.914928 11.559028 9.475971 43 H 9.723337 11.167080 13.133764 11.532187 9.223506 44 H 6.023981 7.103780 9.055183 8.290376 6.096542 45 H 4.826020 5.525881 7.338697 6.660665 4.587072 46 H 5.803191 6.868337 8.444960 6.372329 4.036991 47 H 5.371114 6.958223 8.858560 7.544035 5.157568 48 H 6.700438 8.105757 9.917394 8.081611 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985939 4.529313 0.000000 45 H 4.562608 7.194310 6.082745 1.772408 0.000000 46 H 3.490530 6.393290 6.056409 4.762144 4.403924 47 H 4.891526 6.870337 5.982151 4.904017 4.822611 48 H 3.550595 5.129145 4.542110 4.412100 4.736097 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614796587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000007 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2367 2298. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000036 0.000000588 0.000000249 2 9 0.000000331 0.000001061 0.000000639 3 9 -0.000000295 0.000000485 -0.000000050 4 8 -0.000000151 -0.000000030 -0.000000110 5 7 0.000000597 -0.000000254 0.000000420 6 7 0.000000587 -0.000000486 0.000000153 7 7 0.000001031 -0.000000366 0.000000514 8 7 -0.000000114 0.000000051 -0.000000141 9 7 -0.000000403 -0.000002053 -0.000001066 10 6 0.000000842 -0.000000704 0.000000352 11 6 0.000000710 -0.000000071 0.000000691 12 6 0.000000450 0.000000240 0.000000404 13 6 0.000000092 0.000000361 0.000000187 14 6 -0.000000193 0.000000583 0.000000089 15 6 -0.000000501 0.000000828 -0.000000081 16 6 -0.000000109 0.000000413 0.000000115 17 6 -0.000000147 0.000000060 -0.000000047 18 6 -0.000000146 -0.000000028 -0.000000194 19 6 -0.000000575 -0.000001595 -0.000001120 20 6 -0.000000214 -0.000000561 -0.000000369 21 6 -0.000000074 -0.000000630 -0.000000290 22 6 -0.000000040 -0.000001200 -0.000000559 23 6 -0.000000292 -0.000001337 -0.000000668 24 6 -0.000000430 -0.000001119 -0.000000649 25 6 -0.000000394 -0.000000860 -0.000000608 26 6 0.000000007 0.000000556 0.000000240 27 6 -0.000000141 0.000000436 0.000000073 28 6 -0.000000171 0.000000650 0.000000131 29 6 -0.000000019 0.000000984 0.000000364 30 6 0.000000138 0.000001128 0.000000546 31 6 0.000000148 0.000000888 0.000000455 32 1 0.000000886 -0.000001009 0.000000260 33 1 0.000000806 0.000000246 0.000000683 34 1 -0.000000110 -0.000000162 -0.000000117 35 1 -0.000000031 0.000000837 0.000000299 36 1 -0.000000035 0.000000072 0.000000008 37 1 0.000000041 -0.000000570 -0.000000201 38 1 -0.000000086 -0.000001248 -0.000000563 39 1 -0.000000599 -0.000001261 -0.000000919 40 1 -0.000000475 -0.000000565 -0.000000584 41 1 -0.000000248 0.000000145 -0.000000122 42 1 -0.000000038 0.000001141 0.000000404 43 1 0.000000250 0.000001396 0.000000720 44 1 0.000000550 0.000000391 0.000000582 45 1 0.000000465 0.000000091 0.000000333 46 1 -0.000000656 0.000000527 -0.000000284 47 1 -0.000000664 0.000000972 -0.000000125 48 1 -0.000000548 0.000000979 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000035 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= 2.86D-11 DEPred=-3.85D-12 R=-7.45D+00 Trust test=-7.45D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00292 0.00323 0.00414 0.00671 Eigenvalues --- 0.00811 0.00952 0.01124 0.01386 0.01634 Eigenvalues --- 0.01806 0.01921 0.02048 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02420 Eigenvalues --- 0.02497 0.02520 0.03245 0.04642 0.04679 Eigenvalues --- 0.04925 0.05131 0.05453 0.05553 0.05595 Eigenvalues --- 0.05808 0.05940 0.06725 0.06878 0.07266 Eigenvalues --- 0.07444 0.08577 0.08599 0.09809 0.12734 Eigenvalues --- 0.15008 0.15577 0.15770 0.15850 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16074 0.16163 0.16849 0.18280 Eigenvalues --- 0.18970 0.19420 0.20722 0.22011 0.22110 Eigenvalues --- 0.22381 0.22914 0.23269 0.23396 0.23981 Eigenvalues --- 0.24439 0.24691 0.24882 0.24917 0.25015 Eigenvalues --- 0.25125 0.25312 0.25803 0.26008 0.27512 Eigenvalues --- 0.27768 0.29500 0.29812 0.30685 0.31442 Eigenvalues --- 0.32833 0.33638 0.34452 0.34509 0.34547 Eigenvalues --- 0.34664 0.34729 0.34817 0.35334 0.35407 Eigenvalues --- 0.35419 0.35476 0.35493 0.35495 0.35629 Eigenvalues --- 0.35761 0.35911 0.35977 0.36572 0.36858 Eigenvalues --- 0.40279 0.40355 0.40992 0.41915 0.42448 Eigenvalues --- 0.43005 0.44498 0.45514 0.46034 0.46733 Eigenvalues --- 0.46866 0.46958 0.47571 0.47782 0.48106 Eigenvalues --- 0.48479 0.48934 0.49342 0.51363 0.52149 Eigenvalues --- 0.52696 0.53988 0.54526 0.56568 0.59611 Eigenvalues --- 0.62893 0.68256 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.16625095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78119500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00001 -0.00001 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00001 -0.00001 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56103 0.00000 0.00000 0.00001 0.00001 -1.56102 D15 2.57658 0.00000 0.00000 0.00001 0.00001 2.57659 D16 0.53643 0.00000 0.00000 0.00001 0.00001 0.53645 D17 1.54050 0.00000 0.00000 0.00001 0.00001 1.54051 D18 -0.60508 0.00000 0.00000 0.00001 0.00001 -0.60506 D19 -2.64522 0.00000 0.00000 0.00001 0.00001 -2.64521 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 0.92728 0.00000 0.00000 0.00001 0.00001 0.92729 D31 3.04346 0.00000 0.00000 0.00001 0.00001 3.04347 D32 -1.12614 0.00000 0.00000 0.00001 0.00001 -1.12614 D33 3.05566 0.00000 0.00000 0.00001 0.00001 3.05566 D34 -1.11135 0.00000 0.00000 0.00001 0.00001 -1.11134 D35 1.00223 0.00000 0.00000 0.00001 0.00001 1.00224 D36 -1.13919 0.00000 0.00000 0.00001 0.00001 -1.13918 D37 0.97699 0.00000 0.00000 0.00001 0.00001 0.97700 D38 3.09057 0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 0.00000 0.00000 0.00000 0.00000 -1.05419 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02810 0.00000 0.00000 0.00000 0.00000 1.02810 D45 1.01243 -0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D47 -1.07807 0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 0.00000 0.00000 -0.01194 D49 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 D51 -1.05699 -0.00000 0.00000 0.00000 0.00000 -1.05699 D52 -2.11154 0.00000 0.00000 0.00000 0.00000 -2.11154 D53 1.04537 0.00000 0.00000 0.00000 0.00000 1.04537 D54 1.00726 0.00000 0.00000 -0.00000 -0.00000 1.00726 D55 3.10225 0.00000 0.00000 -0.00000 -0.00000 3.10225 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13042 0.00000 0.00000 -0.00000 -0.00000 -1.13042 D58 0.96457 0.00000 0.00000 0.00000 0.00000 0.96457 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 0.00000 0.00000 -0.00000 -0.00000 3.08693 D61 -1.10126 0.00000 0.00000 -0.00000 -0.00000 -1.10126 D62 0.98940 0.00000 0.00000 -0.00000 -0.00000 0.98940 D63 2.36321 0.00000 0.00000 0.00002 0.00002 2.36323 D64 -0.80573 0.00000 0.00000 0.00001 0.00001 -0.80571 D65 -1.77100 0.00000 0.00000 0.00002 0.00002 -1.77098 D66 1.34325 -0.00000 0.00000 0.00001 0.00001 1.34326 D67 0.30248 0.00000 0.00000 0.00002 0.00002 0.30250 D68 -2.86646 -0.00000 0.00000 0.00001 0.00001 -2.86644 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D71 3.10468 -0.00000 0.00000 -0.00001 -0.00001 3.10468 D72 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D73 2.87564 -0.00000 0.00000 -0.00004 -0.00004 2.87560 D74 -0.26703 -0.00000 0.00000 -0.00004 -0.00004 -0.26707 D75 -0.28156 -0.00000 0.00000 -0.00005 -0.00005 -0.28161 D76 2.85895 -0.00000 0.00000 -0.00004 -0.00004 2.85890 D77 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D78 -0.02909 0.00000 0.00000 -0.00000 -0.00000 -0.02909 D79 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D80 3.11358 -0.00000 0.00000 -0.00000 -0.00000 3.11357 D81 -3.13385 -0.00000 0.00000 0.00000 0.00000 -3.13385 D82 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D83 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D84 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 0.00000 0.00000 0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D89 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D90 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13303 -0.00000 0.00000 -0.00000 -0.00000 -3.13303 D99 3.13780 0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.265960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976535 6.695300 2 9 0 -1.994931 10.815071 2.800232 3 9 0 2.386818 9.360401 -0.036210 4 8 0 1.081048 8.426427 4.479425 5 7 0 1.111866 11.203950 5.090590 6 7 0 2.122275 10.931479 5.941113 7 7 0 2.691577 12.622676 4.552998 8 7 0 -0.489686 7.380881 6.490440 9 7 0 3.765485 4.212486 11.970511 10 6 0 3.042672 11.807020 5.579358 11 6 0 1.468311 12.209218 4.271956 12 6 0 -0.110362 10.433910 5.116128 13 6 0 -0.055274 9.193680 4.184159 14 6 0 -1.352877 8.342782 4.378977 15 6 0 -1.366041 7.118865 3.456107 16 6 0 -1.475982 7.894151 5.808420 17 6 0 -2.183965 7.277330 8.050462 18 6 0 -0.864676 7.031818 7.769169 19 6 0 2.980419 4.692558 11.260198 20 6 0 0.122897 6.437262 8.679396 21 6 0 -0.115378 6.360382 10.059261 22 6 0 0.815465 5.786759 10.908718 23 6 0 2.015189 5.282255 10.387343 24 6 0 2.268721 5.360292 9.011661 25 6 0 1.328097 5.933277 8.170920 26 6 0 0.068879 9.646686 2.734785 27 6 0 1.185276 9.289556 1.978181 28 6 0 1.299766 9.720089 0.665687 29 6 0 0.335901 10.505878 0.054370 30 6 0 -0.782585 10.869142 0.796873 31 6 0 -0.895172 10.438617 2.108435 32 1 0 3.999951 11.861939 6.080459 33 1 0 0.813907 12.605647 3.508076 34 1 0 0.898237 7.980063 5.329390 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733964 7.069954 8.957247 37 1 0 -1.029276 6.767066 10.479596 38 1 0 0.623744 5.734249 11.974965 39 1 0 3.197131 4.969683 8.608950 40 1 0 1.518971 5.987405 7.104993 41 1 0 1.958255 8.675596 2.423275 42 1 0 0.459442 10.823634 -0.974777 43 1 0 -1.569419 11.482002 0.371150 44 1 0 -0.941488 11.084450 4.839076 45 1 0 -0.251443 10.109596 6.148628 46 1 0 -0.485091 6.498892 3.638095 47 1 0 -2.260448 6.516999 3.635708 48 1 0 -1.365591 7.427200 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634529 4.241103 4.792526 0.000000 5 N 5.441320 3.879323 5.595377 2.844136 0.000000 6 N 5.930905 5.179775 6.186005 3.081554 1.348539 7 N 7.626739 5.320055 5.638807 4.495300 2.190268 8 N 2.553705 5.260899 7.402022 2.757635 4.374975 9 N 9.342829 12.683475 13.136327 9.004436 10.161476 10 C 7.211373 5.838231 6.160413 4.060324 2.081009 11 C 6.590744 4.012937 5.245923 3.808219 1.344537 12 C 4.083932 3.010026 5.825368 2.419677 1.444803 13 C 4.031227 2.882089 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874924 2.437432 3.842867 15 C 3.712546 3.806260 5.595061 2.957218 5.049700 16 C 1.734644 4.224958 7.157570 2.930520 4.262277 17 C 1.713058 6.333740 9.519742 4.973232 5.919602 18 C 2.540648 6.346716 8.770317 4.068561 5.337433 19 C 8.183196 11.567640 12.237236 7.970462 9.162630 20 C 3.979691 7.629874 9.467411 4.744954 6.048050 21 C 4.695275 8.721839 10.824955 6.069148 7.046558 22 C 6.069271 9.946345 11.620306 6.955155 7.955151 23 C 6.759253 10.210650 11.199100 6.757362 7.996129 24 C 6.292593 9.301354 9.893371 5.599368 7.131722 25 C 4.977814 7.982400 8.956732 4.461386 6.108616 26 C 5.260836 2.372492 3.623977 2.357390 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670858 29 C 7.835311 3.614989 2.350868 4.945754 5.143242 30 C 6.922377 2.342254 3.607692 4.795954 4.705001 31 C 5.602075 1.352690 4.066142 3.684555 3.675211 32 H 7.998612 6.913352 6.802465 4.783937 3.123112 33 H 6.772248 3.405404 5.056444 4.298926 2.134920 34 H 4.097116 4.775388 5.736800 0.977293 3.239770 35 H 2.843512 2.286068 6.225144 3.355290 4.111252 36 H 2.447740 7.244370 10.599566 6.036987 6.843345 37 H 4.419135 8.734498 11.356815 6.573355 7.301494 38 H 6.765953 10.809622 12.669875 7.977473 8.806278 39 H 7.118198 9.739983 9.730046 5.786178 7.456090 40 H 4.921980 7.361035 7.945253 3.610293 5.606773 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869010 4.502745 2.595523 5.990102 6.112198 43 H 7.364060 2.554662 4.507654 5.765366 5.435044 44 H 4.146955 2.310668 6.149664 3.359328 2.072149 45 H 3.494196 3.840468 6.765643 2.719344 2.043445 46 H 4.204442 4.648767 5.471436 2.622216 5.176638 47 H 3.462227 4.386564 6.570007 3.939971 5.954552 48 H 4.608817 3.468107 4.877586 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430438 0.000000 9 N 9.175982 11.265170 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952198 0.000000 11 C 2.201448 1.321481 5.662885 11.335453 2.085588 12 C 2.431634 3.599816 3.369511 10.035481 3.470106 13 C 3.293714 4.408996 2.965448 10.001888 4.286419 14 C 4.606332 5.891127 2.475607 10.044320 5.723871 15 C 5.734076 6.925270 3.169199 10.357349 6.776705 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028752 8.035912 2.305422 7.756030 7.344534 18 C 5.241280 7.365350 1.377538 6.858448 6.547151 19 C 8.243374 10.390222 6.482229 1.162473 9.104470 20 C 5.629715 7.866678 2.461138 5.389760 6.853439 21 C 6.546844 8.798537 3.730685 4.829848 7.727139 22 C 7.270006 9.520752 4.875020 3.508327 8.343025 23 C 7.189866 9.401003 5.085714 2.591209 8.169761 24 C 6.363006 8.532333 4.248311 3.508925 7.344386 25 C 5.530351 7.726351 2.867735 4.831033 6.645060 26 C 4.018416 4.363595 4.421630 11.335522 4.647804 27 C 4.390753 4.473065 5.177743 11.501338 4.770326 28 C 5.474862 5.047112 6.527005 12.814543 5.615796 29 C 6.166524 5.501609 7.202097 13.905512 6.288487 30 C 5.908071 5.408619 6.683596 13.778468 6.195511 31 C 4.902787 4.859091 5.358744 12.559736 5.424615 32 H 2.100201 2.150279 6.356478 9.657215 1.081898 33 H 3.230222 2.148906 6.155650 12.278834 3.145697 34 H 3.253203 5.037133 1.906144 8.155994 4.393937 35 H 5.082949 6.123600 3.320578 10.941042 6.138346 36 H 6.898659 8.925616 3.349417 7.712829 8.198746 37 H 6.918991 9.124553 4.072013 5.633688 8.123683 38 H 8.103343 10.334987 5.833621 3.490891 9.145138 39 H 6.619342 8.676095 4.888208 3.492345 7.480071 40 H 5.114926 7.205172 2.520745 5.645390 6.206218 41 H 4.182236 4.544549 4.920420 10.692761 4.576312 42 H 7.113802 6.226980 8.275437 14.906968 7.113143 43 H 6.704936 6.078246 7.445181 14.691911 6.964370 44 H 3.259529 3.955647 4.080141 10.965257 4.116267 45 H 2.520534 4.186045 2.760341 9.209015 3.749201 46 H 5.634721 6.959094 2.985598 9.629341 6.662569 47 H 6.634063 7.914750 3.468629 10.540000 7.738551 48 H 6.076984 6.932216 4.175835 11.318501 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552344 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965562 2.519010 1.503241 2.479220 17 C 7.206924 4.782692 4.811654 3.912249 4.669283 18 C 6.669243 4.379708 4.263927 3.667474 4.342977 19 C 10.374111 8.959109 8.918848 8.913629 9.256484 20 C 7.385875 5.359523 5.276053 4.929758 5.473962 21 C 8.379133 6.405328 6.522884 6.142226 6.763216 22 C 9.258553 7.483800 7.588477 7.339787 7.878761 23 C 9.256342 7.670934 7.620075 7.537318 7.927666 24 C 8.367393 6.824721 6.587912 6.593404 6.867915 25 C 7.389792 5.626421 5.332748 5.231841 5.558188 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723699 3.582588 2.532686 3.619727 3.661337 28 C 4.385128 4.722757 3.806953 4.766762 4.653960 29 C 4.687404 5.081902 4.350867 5.121834 5.093161 30 C 4.351843 4.392866 3.848359 4.420316 4.634277 31 C 3.660861 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211565 6.628142 7.627440 33 H 1.081163 2.855967 3.585260 4.860601 5.904206 34 H 4.396465 2.661600 1.921874 2.470296 3.062320 35 H 4.899379 2.735876 2.167493 1.093495 2.153895 36 H 8.125460 5.740529 5.870941 4.948540 5.668874 37 H 8.624950 6.561778 6.816866 6.309132 7.040353 38 H 10.098261 8.346818 8.551338 8.271065 8.857050 39 H 8.614477 7.279910 6.928135 7.069161 7.210638 40 H 6.836639 5.136314 4.614078 4.607220 4.787261 41 H 4.017979 3.823911 2.724596 3.859939 3.813279 42 H 5.519589 6.129901 5.434732 6.172666 6.057263 43 H 4.997293 5.073673 4.697669 5.095515 5.347456 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732481 4.175700 46 H 6.068392 4.220114 2.782949 2.168384 1.092501 47 H 6.834458 4.707091 3.511155 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719464 3.025742 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158040 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749268 10.281201 6.755865 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122625 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983916 8.545678 12.898013 9.538872 30 C 5.869154 8.214592 7.958939 12.719731 9.088213 31 C 4.527862 6.852912 6.606899 11.480077 7.760466 32 H 6.767806 7.946091 7.060199 8.903323 7.156336 33 H 5.721308 7.616526 7.214023 11.287433 8.078925 34 H 2.423586 4.171095 3.155876 7.093493 3.768809 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825946 2.737585 2.728296 4.581547 2.162636 38 H 6.862966 5.066167 4.646267 2.673935 3.406736 39 H 6.183322 5.881609 4.632052 2.674487 3.407296 40 H 3.779753 4.033553 2.685834 4.591098 2.151776 41 H 4.885064 7.125894 6.264944 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776603 8.662072 13.615026 9.866118 44 H 3.376880 5.133314 5.001517 9.872611 6.121874 45 H 2.554101 3.920886 3.531986 8.118952 4.475596 46 H 2.763860 4.791776 4.182567 8.565573 5.078204 47 H 2.689352 4.480402 4.393031 9.430170 5.579021 48 H 3.434340 5.703703 5.399251 10.233848 6.521422 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030050 9.070259 9.022085 7.912752 6.702730 27 C 8.693425 9.600044 9.352071 8.129134 7.045213 28 C 10.076186 10.982956 10.710594 9.465833 8.406502 29 C 10.839126 11.845545 11.699427 10.509326 9.368646 30 C 10.323077 11.429514 11.446308 10.350876 9.121091 31 C 8.969711 10.100051 10.178339 9.135324 7.873674 32 H 7.939392 8.388137 8.110535 7.338973 6.830657 33 H 9.098623 10.063138 10.119263 9.214180 8.156411 34 H 5.101222 5.995526 5.840260 4.722346 3.528229 35 H 6.800792 8.069980 8.397440 7.540842 6.166306 36 H 2.928296 4.248915 5.272143 5.287037 4.290767 37 H 1.085026 2.132655 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036265 8.657043 7.382036 6.399440 42 H 11.916419 12.911790 12.736758 11.526081 10.407398 43 H 11.054625 12.213263 12.313018 11.263440 10.001018 44 H 7.088697 8.245785 8.555155 7.777011 6.541161 45 H 5.419242 6.517950 6.812309 6.091312 4.901659 46 H 6.433292 7.420279 7.299586 6.144518 4.914679 47 H 6.774060 7.930395 8.086423 7.124059 5.812618 48 H 7.826017 8.928285 8.927718 7.816124 6.534656 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617313 5.600735 6.418589 7.181777 7.195455 33 H 3.147777 3.670824 4.079422 4.070087 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210505 37 H 8.335482 9.140091 10.509881 11.159201 10.518698 38 H 10.049675 10.625028 12.010150 12.843360 12.381221 39 H 8.134256 8.165535 9.447845 10.583805 10.567417 40 H 5.881481 6.107353 7.446184 8.457396 8.301861 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651472 4.732551 5.438111 5.221123 47 H 4.004044 4.723080 5.635241 5.956356 5.402242 48 H 2.662849 3.187450 3.923813 4.232234 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462589 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025305 4.971954 0.000000 35 H 2.829409 7.117598 4.766679 3.474743 0.000000 36 H 7.850813 8.751265 8.539599 5.213686 5.205116 37 H 9.141915 8.402574 9.278386 5.631278 6.814866 38 H 11.035697 9.148364 10.905984 7.020163 8.938931 39 H 9.429362 7.385186 9.487182 5.010270 8.078600 40 H 7.113858 6.458721 7.565452 2.740212 5.624270 41 H 3.368889 5.262728 4.234575 3.170632 4.520336 42 H 3.389604 7.961761 4.837064 6.929716 6.060440 43 H 2.135748 7.984889 4.096721 6.552637 4.572602 44 H 2.806357 5.153964 2.677127 3.641732 2.557116 45 H 4.104363 4.598881 3.786523 2.554961 3.024759 46 H 4.246111 7.405607 6.244738 2.639686 3.062175 47 H 4.424436 8.587071 6.821993 3.871228 2.512316 48 H 3.062601 7.870492 5.725139 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305483 0.000000 38 H 4.707965 2.456688 0.000000 39 H 6.301614 4.959074 4.305455 0.000000 40 H 4.763425 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801826 10.083017 7.316500 5.416440 42 H 11.087518 12.242332 13.914908 11.559044 9.475991 43 H 9.723342 11.167052 13.133741 11.532200 9.223524 44 H 6.023992 7.103730 9.055138 8.290386 6.096566 45 H 4.826041 5.525832 7.338653 6.660673 4.587098 46 H 5.803181 6.868347 8.444974 6.372333 4.036987 47 H 5.371103 6.958241 8.858582 7.544036 5.157559 48 H 6.700432 8.105761 9.917403 8.081616 5.697164 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490525 6.393288 6.056408 4.762142 4.403924 47 H 4.891522 6.870334 5.982150 4.904015 4.822616 48 H 3.550589 5.129142 4.542110 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615436092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000042 -0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000612 0.000000211 2 9 0.000000287 0.000001059 0.000000643 3 9 -0.000000312 0.000000510 -0.000000034 4 8 -0.000000113 -0.000000033 -0.000000023 5 7 0.000000621 -0.000000112 0.000000432 6 7 0.000000648 -0.000000533 0.000000251 7 7 0.000000971 -0.000000455 0.000000630 8 7 -0.000000260 0.000000091 -0.000000218 9 7 -0.000000490 -0.000002007 -0.000001144 10 6 0.000000811 -0.000000625 0.000000310 11 6 0.000000795 -0.000000056 0.000000510 12 6 0.000000439 0.000000136 0.000000430 13 6 -0.000000012 0.000000324 0.000000124 14 6 -0.000000145 0.000000678 0.000000148 15 6 -0.000000517 0.000000745 -0.000000099 16 6 -0.000000018 0.000000267 0.000000031 17 6 -0.000000093 0.000000153 0.000000072 18 6 -0.000000171 -0.000000169 -0.000000170 19 6 -0.000000304 -0.000001758 -0.000000858 20 6 -0.000000194 -0.000000546 -0.000000332 21 6 -0.000000107 -0.000000731 -0.000000330 22 6 -0.000000243 -0.000001073 -0.000000552 23 6 -0.000000301 -0.000001329 -0.000000750 24 6 -0.000000437 -0.000001120 -0.000000792 25 6 -0.000000382 -0.000000713 -0.000000592 26 6 0.000000022 0.000000575 0.000000234 27 6 -0.000000156 0.000000438 0.000000071 28 6 -0.000000145 0.000000626 0.000000128 29 6 -0.000000032 0.000000987 0.000000360 30 6 0.000000138 0.000001118 0.000000508 31 6 0.000000216 0.000000898 0.000000492 32 1 0.000000849 -0.000001012 0.000000263 33 1 0.000000790 0.000000253 0.000000664 34 1 -0.000000146 -0.000000059 -0.000000205 35 1 -0.000000016 0.000000850 0.000000326 36 1 -0.000000023 0.000000135 0.000000029 37 1 0.000000038 -0.000000582 -0.000000193 38 1 -0.000000078 -0.000001265 -0.000000523 39 1 -0.000000562 -0.000001281 -0.000000928 40 1 -0.000000466 -0.000000590 -0.000000569 41 1 -0.000000234 0.000000162 -0.000000129 42 1 -0.000000040 0.000001145 0.000000410 43 1 0.000000246 0.000001394 0.000000714 44 1 0.000000592 0.000000434 0.000000555 45 1 0.000000441 -0.000000015 0.000000354 46 1 -0.000000689 0.000000537 -0.000000300 47 1 -0.000000666 0.000000970 -0.000000123 48 1 -0.000000556 0.000000970 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000022 Search for a local minimum. Step number 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= -1.09D-11 DEPred=-1.27D-11 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00298 0.00323 0.00414 0.00669 Eigenvalues --- 0.00807 0.00956 0.01124 0.01383 0.01634 Eigenvalues --- 0.01806 0.01921 0.02046 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02421 Eigenvalues --- 0.02498 0.02519 0.03248 0.04647 0.04680 Eigenvalues --- 0.04926 0.05133 0.05454 0.05553 0.05595 Eigenvalues --- 0.05798 0.05940 0.06727 0.06875 0.07266 Eigenvalues --- 0.07447 0.08566 0.08598 0.09802 0.12732 Eigenvalues --- 0.15001 0.15575 0.15772 0.15846 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16075 0.16161 0.16840 0.18285 Eigenvalues --- 0.18983 0.19410 0.20757 0.22012 0.22138 Eigenvalues --- 0.22388 0.22916 0.23272 0.23400 0.23980 Eigenvalues --- 0.24444 0.24689 0.24880 0.24912 0.25013 Eigenvalues --- 0.25126 0.25318 0.25803 0.26013 0.27495 Eigenvalues --- 0.27773 0.29498 0.29806 0.30679 0.31442 Eigenvalues --- 0.32838 0.33634 0.34452 0.34508 0.34549 Eigenvalues --- 0.34665 0.34719 0.34817 0.35334 0.35409 Eigenvalues --- 0.35419 0.35475 0.35492 0.35494 0.35631 Eigenvalues --- 0.35759 0.35920 0.35978 0.36572 0.36856 Eigenvalues --- 0.40285 0.40361 0.41000 0.41917 0.42448 Eigenvalues --- 0.43005 0.44495 0.45514 0.45985 0.46733 Eigenvalues --- 0.46866 0.46959 0.47568 0.47777 0.48107 Eigenvalues --- 0.48491 0.48932 0.49302 0.51330 0.52137 Eigenvalues --- 0.52683 0.53987 0.54510 0.56559 0.59609 Eigenvalues --- 0.62908 0.68239 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.51940877D-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= 1.77028647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.093202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976556 6.695309 2 9 0 -1.994934 10.815064 2.800226 3 9 0 2.386823 9.360401 -0.036208 4 8 0 1.081050 8.426432 4.479428 5 7 0 1.111862 11.203957 5.090586 6 7 0 2.122269 10.931491 5.941114 7 7 0 2.691572 12.622684 4.552995 8 7 0 -0.489685 7.380881 6.490442 9 7 0 3.765480 4.212461 11.970504 10 6 0 3.042665 11.807032 5.579359 11 6 0 1.468308 12.209223 4.271950 12 6 0 -0.110365 10.433914 5.116124 13 6 0 -0.055273 9.193682 4.184159 14 6 0 -1.352875 8.342783 4.378979 15 6 0 -1.366037 7.118863 3.456113 16 6 0 -1.475979 7.894156 5.808423 17 6 0 -2.183958 7.277349 8.050470 18 6 0 -0.864673 7.031825 7.769173 19 6 0 2.980415 4.692539 11.260193 20 6 0 0.122898 6.437262 8.679398 21 6 0 -0.115379 6.360373 10.059263 22 6 0 0.815462 5.786744 10.908717 23 6 0 2.015187 5.282242 10.387341 24 6 0 2.268721 5.360288 9.011660 25 6 0 1.328099 5.933279 8.170920 26 6 0 0.068880 9.646684 2.734784 27 6 0 1.185279 9.289557 1.978182 28 6 0 1.299769 9.720086 0.665687 29 6 0 0.335902 10.505871 0.054366 30 6 0 -0.782586 10.869133 0.796868 31 6 0 -0.895173 10.438612 2.108431 32 1 0 3.999943 11.861956 6.080463 33 1 0 0.813905 12.605648 3.508067 34 1 0 0.898238 7.980068 5.329393 35 1 0 -2.211524 8.977200 4.142405 36 1 0 -2.733956 7.069983 8.957258 37 1 0 -1.029277 6.767055 10.479599 38 1 0 0.623739 5.734226 11.974963 39 1 0 3.197131 4.969681 8.608946 40 1 0 1.518975 5.987414 7.104994 41 1 0 1.958259 8.675600 2.423279 42 1 0 0.459443 10.823625 -0.974781 43 1 0 -1.569422 11.481990 0.371142 44 1 0 -0.941491 11.084453 4.839068 45 1 0 -0.251448 10.109604 6.148625 46 1 0 -0.485087 6.498891 3.638103 47 1 0 -2.260444 6.516996 3.635715 48 1 0 -1.365587 7.427195 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441306 3.879325 5.595376 2.844135 0.000000 6 N 5.930891 5.179777 6.186007 3.081555 1.348539 7 N 7.626725 5.320058 5.638808 4.495300 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374981 9 N 9.342829 12.683483 13.136328 9.004440 10.161495 10 C 7.211358 5.838234 6.160416 4.060325 2.081009 11 C 6.590732 4.012940 5.245920 3.808218 1.344537 12 C 4.083920 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712553 3.806259 5.595065 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930519 4.262276 17 C 1.713058 6.333737 9.519743 4.973229 5.919594 18 C 2.540648 6.346718 8.770317 4.068561 5.337434 19 C 8.183197 11.567647 12.237236 7.970466 9.162647 20 C 3.979691 7.629877 9.467411 4.744955 6.048057 21 C 4.695275 8.721847 10.824957 6.069151 7.046572 22 C 6.069271 9.946354 11.620308 6.955160 7.955168 23 C 6.759254 10.210656 11.199100 6.757365 7.996144 24 C 6.292594 9.301357 9.893369 5.599368 7.131732 25 C 4.977815 7.982401 8.956729 4.461385 6.108622 26 C 5.260833 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143243 30 C 6.922375 2.342254 3.607692 4.795954 4.705003 31 C 5.602071 1.352690 4.066142 3.684555 3.675213 32 H 7.998597 6.913355 6.802470 4.783939 3.123112 33 H 6.772237 3.405408 5.056440 4.298924 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239772 35 H 2.843510 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244365 10.599567 6.036985 6.843333 37 H 4.419135 8.734509 11.356820 6.573360 7.301509 38 H 6.765952 10.809633 12.669879 7.977478 8.806297 39 H 7.118199 9.739983 9.730041 5.786178 7.456098 40 H 4.921981 7.361031 7.945248 3.610289 5.606773 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112199 43 H 7.364057 2.554662 4.507654 5.765366 5.435047 44 H 4.146943 2.310669 6.149662 3.359328 2.072148 45 H 3.494181 3.840467 6.765643 2.719344 2.043445 46 H 4.204449 4.648766 5.471440 2.622218 5.176639 47 H 3.462239 4.386562 6.570011 3.939971 5.954552 48 H 4.608824 3.468106 4.877590 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430443 0.000000 9 N 9.176004 11.265193 7.627345 0.000000 10 C 1.320821 1.357194 5.735711 9.952222 0.000000 11 C 2.201448 1.321481 5.662891 11.335473 2.085588 12 C 2.431634 3.599816 3.369517 10.035496 3.470106 13 C 3.293715 4.408997 2.965451 10.001894 4.286421 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734077 6.925272 3.169195 10.357340 6.776707 16 C 4.710669 6.426785 1.304369 8.888139 5.981740 17 C 6.028742 8.035903 2.305422 7.756031 7.344522 18 C 5.241280 7.365350 1.377538 6.858448 6.547151 19 C 8.243394 10.390243 6.482230 1.162473 9.104492 20 C 5.629722 7.866685 2.461139 5.389761 6.853445 21 C 6.546857 8.798551 3.730687 4.829849 7.727152 22 C 7.270023 9.520770 4.875022 3.508328 8.343042 23 C 7.189882 9.401020 5.085714 2.591209 8.169779 24 C 6.363018 8.532343 4.248310 3.508925 7.344398 25 C 5.530358 7.726356 2.867733 4.831033 6.645066 26 C 4.018418 4.363597 4.421632 11.335527 4.647807 27 C 4.390755 4.473066 5.177744 11.501341 4.770329 28 C 5.474864 5.047114 6.527006 12.814545 5.615799 29 C 6.166527 5.501613 7.202098 13.905515 6.288492 30 C 5.908074 5.408623 6.683598 13.778474 6.195516 31 C 4.902789 4.859095 5.358746 12.559742 5.424618 32 H 2.100200 2.150279 6.356482 9.657242 1.081898 33 H 3.230222 2.148906 6.155656 12.278853 3.145697 34 H 3.253206 5.037134 1.906145 8.155998 4.393939 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898644 8.925602 3.349417 7.712830 8.198731 37 H 6.919004 9.124568 4.072017 5.633688 8.123696 38 H 8.103363 10.335008 5.833623 3.490891 9.145159 39 H 6.619353 8.676104 4.888206 3.492345 7.480082 40 H 5.114926 7.205171 2.520741 5.645390 6.206219 41 H 4.182237 4.544548 4.920421 10.692763 4.576313 42 H 7.113805 6.226984 8.275438 14.906971 7.113148 43 H 6.704939 6.078252 7.445183 14.691917 6.964375 44 H 3.259528 3.955646 4.080148 10.965273 4.116266 45 H 2.520534 4.186045 2.760348 9.209032 3.749201 46 H 5.634723 6.959097 2.985592 9.629329 6.662572 47 H 6.634063 7.914751 3.468623 10.539988 7.738552 48 H 6.076986 6.932218 4.175831 11.318492 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206916 4.782685 4.811652 3.912250 4.669286 18 C 6.669244 4.379710 4.263928 3.667474 4.342975 19 C 10.374129 8.959124 8.918853 8.913629 9.256476 20 C 7.385882 5.359530 5.276056 4.929758 5.473958 21 C 8.379147 6.405340 6.522890 6.142228 6.763212 22 C 9.258570 7.483814 7.588483 7.339788 7.878755 23 C 9.256357 7.670946 7.620081 7.537318 7.927658 24 C 8.367402 6.824729 6.587914 6.593403 6.867907 25 C 7.389797 5.626426 5.332749 5.231839 5.558182 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723698 3.582587 2.532686 3.619728 3.661340 28 C 4.385127 4.722756 3.806953 4.766763 4.653963 29 C 4.687405 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628143 7.627443 33 H 1.081163 2.855967 3.585259 4.860601 5.904207 34 H 4.396466 2.661602 1.921875 2.470295 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125449 5.740520 5.870938 4.948540 5.668879 37 H 8.624966 6.561793 6.816874 6.309136 7.040350 38 H 10.098282 8.346835 8.551346 8.271067 8.857044 39 H 8.614484 7.279916 6.928135 7.069158 7.210629 40 H 6.836638 5.136313 4.614075 4.607216 4.787254 41 H 4.017976 3.823910 2.724596 3.859940 3.813282 42 H 5.519590 6.129901 5.434732 6.172667 6.057265 43 H 4.997296 5.073673 4.697669 5.095514 5.347456 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175699 46 H 6.068394 4.220115 2.782951 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281206 6.755867 27 C 4.868284 7.230037 6.544864 10.512413 7.360063 28 C 6.122626 8.522814 7.897537 11.846703 8.739653 29 C 6.573670 8.983915 8.545679 12.898016 9.538874 30 C 5.869154 8.214591 7.958939 12.719735 9.088215 31 C 4.527862 6.852910 6.606900 11.480082 7.760468 32 H 6.767803 7.946079 7.060198 8.903346 7.156342 33 H 5.721308 7.616520 7.214025 11.287450 8.078932 34 H 2.423584 4.171092 3.155876 7.093497 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603770 2.939244 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622254 13.915463 10.609270 43 H 6.515006 8.776601 8.662072 13.615031 9.866120 44 H 3.376881 5.133310 5.001521 9.872627 6.121882 45 H 2.554099 3.920877 3.531989 8.118969 4.475605 46 H 2.763860 4.791779 4.182564 8.565562 5.078198 47 H 2.689352 4.480408 4.393029 9.430159 5.579015 48 H 3.434340 5.703706 5.399249 10.233840 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070265 9.022089 7.912753 6.702730 27 C 8.693428 9.600048 9.352073 8.129133 7.045212 28 C 10.076189 10.982960 10.710595 9.465832 8.406500 29 C 10.839131 11.845550 11.699430 10.509325 9.368644 30 C 10.323083 11.429520 11.446312 10.350877 9.121090 31 C 8.969717 10.100058 10.178344 9.135325 7.873673 32 H 7.939404 8.388155 8.110554 7.338986 6.830663 33 H 9.098637 10.063154 10.119277 9.214188 8.156415 34 H 5.101225 5.995530 5.840264 4.722347 3.528230 35 H 6.800795 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248913 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036268 8.657044 7.382035 6.399438 42 H 11.916424 12.911794 12.736761 11.526080 10.407396 43 H 11.054631 12.213270 12.313022 11.263441 10.001017 44 H 7.088711 8.245801 8.555169 7.777020 6.541167 45 H 5.419256 6.517966 6.812324 6.091323 4.901666 46 H 6.433285 7.420270 7.299576 6.144508 4.914671 47 H 6.774053 7.930386 8.086413 7.124050 5.812611 48 H 7.826013 8.928279 8.927711 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617317 5.600739 6.418594 7.181782 7.195461 33 H 3.147776 3.670821 4.079418 4.070086 3.593726 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335489 9.140097 10.509887 11.159209 10.518707 38 H 10.049682 10.625034 12.010156 12.843367 12.381229 39 H 8.134255 8.165532 9.447842 10.583802 10.567415 40 H 5.881477 6.107348 7.446179 8.457391 8.301856 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651476 4.732554 5.438113 5.221124 47 H 4.004045 4.723083 5.635244 5.956357 5.402242 48 H 2.662850 3.187453 3.923816 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462593 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025308 4.971954 0.000000 35 H 2.829409 7.117598 4.766680 3.474742 0.000000 36 H 7.850810 8.751248 8.539589 5.213684 5.205115 37 H 9.141924 8.402587 9.278402 5.631282 6.814872 38 H 11.035705 9.148385 10.906004 7.020168 8.938935 39 H 9.429361 7.385200 9.487188 5.010271 8.078598 40 H 7.113854 6.458723 7.565450 2.740209 5.624267 41 H 3.368889 5.262730 4.234571 3.170632 4.520337 42 H 3.389604 7.961767 4.837063 6.929716 6.060441 43 H 2.135748 7.984894 4.096724 6.552636 4.572602 44 H 2.806356 5.153963 2.677128 3.641734 2.557116 45 H 4.104363 4.598881 3.786523 2.554963 3.024757 46 H 4.246112 7.405611 6.244739 2.639684 3.062175 47 H 4.424436 8.587073 6.821993 3.871227 2.512315 48 H 3.062601 7.870495 5.725139 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801830 10.083020 7.316497 5.416436 42 H 11.087517 12.242339 13.914914 11.559041 9.475986 43 H 9.723339 11.167061 13.133750 11.532199 9.223520 44 H 6.023984 7.103747 9.055157 8.290392 6.096566 45 H 4.826030 5.525847 7.338671 6.660682 4.587100 46 H 5.803186 6.868342 8.444965 6.372322 4.036980 47 H 5.371111 6.958236 8.858572 7.544026 5.157554 48 H 6.700436 8.105759 9.917397 8.081607 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490530 6.393290 6.056409 4.762142 4.403924 47 H 4.891526 6.870335 5.982149 4.904015 4.822614 48 H 3.550593 5.129144 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613246090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000019 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 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 0.000000031 0.000000535 0.000000187 2 9 0.000000302 0.000001069 0.000000643 3 9 -0.000000282 0.000000482 -0.000000066 4 8 -0.000000133 -0.000000032 -0.000000085 5 7 0.000000515 -0.000000170 0.000000422 6 7 0.000000705 -0.000000533 0.000000315 7 7 0.000000972 -0.000000474 0.000000615 8 7 -0.000000231 0.000000085 -0.000000349 9 7 -0.000000458 -0.000002011 -0.000001115 10 6 0.000000815 -0.000000605 0.000000242 11 6 0.000000823 0.000000005 0.000000559 12 6 0.000000361 0.000000137 0.000000360 13 6 0.000000045 0.000000363 0.000000112 14 6 -0.000000166 0.000000596 0.000000192 15 6 -0.000000515 0.000000800 -0.000000078 16 6 -0.000000087 0.000000410 0.000000112 17 6 -0.000000187 0.000000148 -0.000000006 18 6 -0.000000158 -0.000000093 -0.000000098 19 6 -0.000000440 -0.000001683 -0.000000996 20 6 -0.000000145 -0.000000576 -0.000000309 21 6 -0.000000107 -0.000000740 -0.000000275 22 6 -0.000000114 -0.000001112 -0.000000571 23 6 -0.000000321 -0.000001317 -0.000000684 24 6 -0.000000447 -0.000001139 -0.000000715 25 6 -0.000000356 -0.000000756 -0.000000617 26 6 0.000000030 0.000000555 0.000000239 27 6 -0.000000195 0.000000434 0.000000103 28 6 -0.000000181 0.000000651 0.000000150 29 6 0.000000011 0.000000986 0.000000336 30 6 0.000000112 0.000001147 0.000000547 31 6 0.000000223 0.000000851 0.000000479 32 1 0.000000862 -0.000001031 0.000000256 33 1 0.000000805 0.000000239 0.000000708 34 1 -0.000000098 -0.000000128 -0.000000151 35 1 0.000000001 0.000000846 0.000000325 36 1 -0.000000031 0.000000094 0.000000028 37 1 0.000000050 -0.000000571 -0.000000205 38 1 -0.000000067 -0.000001240 -0.000000550 39 1 -0.000000581 -0.000001280 -0.000000923 40 1 -0.000000479 -0.000000598 -0.000000582 41 1 -0.000000253 0.000000147 -0.000000136 42 1 -0.000000040 0.000001145 0.000000405 43 1 0.000000245 0.000001406 0.000000712 44 1 0.000000577 0.000000426 0.000000614 45 1 0.000000479 0.000000057 0.000000326 46 1 -0.000000679 0.000000539 -0.000000301 47 1 -0.000000657 0.000000966 -0.000000133 48 1 -0.000000555 0.000000969 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000030 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= -6.37D-12 DEPred=-2.09D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00294 0.00323 0.00413 0.00669 Eigenvalues --- 0.00817 0.00952 0.01127 0.01382 0.01635 Eigenvalues --- 0.01807 0.01923 0.02050 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02296 0.02420 Eigenvalues --- 0.02497 0.02524 0.03246 0.04643 0.04678 Eigenvalues --- 0.04936 0.05134 0.05454 0.05553 0.05595 Eigenvalues --- 0.05809 0.05940 0.06728 0.06869 0.07266 Eigenvalues --- 0.07444 0.08571 0.08600 0.09821 0.12731 Eigenvalues --- 0.14991 0.15575 0.15772 0.15840 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16076 0.16160 0.16853 0.18284 Eigenvalues --- 0.18959 0.19402 0.20722 0.22017 0.22145 Eigenvalues --- 0.22397 0.22919 0.23265 0.23398 0.23980 Eigenvalues --- 0.24440 0.24686 0.24879 0.24915 0.25012 Eigenvalues --- 0.25128 0.25317 0.25803 0.26007 0.27483 Eigenvalues --- 0.27765 0.29502 0.29801 0.30672 0.31442 Eigenvalues --- 0.32838 0.33630 0.34452 0.34508 0.34550 Eigenvalues --- 0.34657 0.34716 0.34818 0.35334 0.35409 Eigenvalues --- 0.35419 0.35474 0.35493 0.35494 0.35632 Eigenvalues --- 0.35759 0.35921 0.35976 0.36576 0.36843 Eigenvalues --- 0.40292 0.40364 0.40980 0.41916 0.42453 Eigenvalues --- 0.43012 0.44479 0.45516 0.45992 0.46747 Eigenvalues --- 0.46859 0.46959 0.47562 0.47777 0.48107 Eigenvalues --- 0.48496 0.48930 0.49270 0.51304 0.52122 Eigenvalues --- 0.52660 0.53989 0.54502 0.56550 0.59598 Eigenvalues --- 0.62934 0.68218 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.56401935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81573297D-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 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.342873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976524 6.695294 2 9 0 -1.994930 10.815073 2.800236 3 9 0 2.386819 9.360408 -0.036209 4 8 0 1.081047 8.426421 4.479422 5 7 0 1.111865 11.203944 5.090594 6 7 0 2.122276 10.931468 5.941113 7 7 0 2.691574 12.622675 4.553009 8 7 0 -0.489687 7.380876 6.490436 9 7 0 3.765489 4.212503 11.970515 10 6 0 3.042671 11.807012 5.579362 11 6 0 1.468307 12.209218 4.271966 12 6 0 -0.110363 10.433903 5.116130 13 6 0 -0.055274 9.193675 4.184158 14 6 0 -1.352878 8.342778 4.378973 15 6 0 -1.366042 7.118863 3.456101 16 6 0 -1.475984 7.894144 5.808415 17 6 0 -2.183967 7.277321 8.050457 18 6 0 -0.864677 7.031813 7.769165 19 6 0 2.980422 4.692571 11.260201 20 6 0 0.122897 6.437261 8.679393 21 6 0 -0.115370 6.360404 10.059262 22 6 0 0.815475 5.786786 10.908720 23 6 0 2.015191 5.282263 10.387344 24 6 0 2.268714 5.360278 9.011659 25 6 0 1.328089 5.933259 8.170916 26 6 0 0.068879 9.646686 2.734785 27 6 0 1.185276 9.289558 1.978181 28 6 0 1.299768 9.720095 0.665688 29 6 0 0.335904 10.505887 0.054373 30 6 0 -0.782583 10.869150 0.796877 31 6 0 -0.895171 10.438620 2.108438 32 1 0 3.999952 11.861929 6.080461 33 1 0 0.813901 12.605652 3.508091 34 1 0 0.898237 7.980058 5.329387 35 1 0 -2.211526 8.977197 4.142402 36 1 0 -2.733966 7.069943 8.957241 37 1 0 -1.029260 6.767104 10.479597 38 1 0 0.623761 5.734293 11.974969 39 1 0 3.197118 4.969655 8.608947 40 1 0 1.518957 5.987371 7.104987 41 1 0 1.958254 8.675595 2.423273 42 1 0 0.459445 10.823647 -0.974773 43 1 0 -1.569416 11.482012 0.371156 44 1 0 -0.941489 11.084444 4.839080 45 1 0 -0.251444 10.109587 6.148629 46 1 0 -0.485093 6.498889 3.638088 47 1 0 -2.260450 6.516997 3.635699 48 1 0 -1.365591 7.427200 2.407758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916186 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634529 4.241103 4.792525 0.000000 5 N 5.441321 3.879321 5.595377 2.844137 0.000000 6 N 5.930908 5.179773 6.186000 3.081552 1.348539 7 N 7.626740 5.320052 5.638810 4.495304 2.190268 8 N 2.553705 5.260897 7.402022 2.757634 4.374972 9 N 9.342828 12.683469 13.136328 9.004434 10.161461 10 C 7.211375 5.838228 6.160410 4.060324 2.081009 11 C 6.590745 4.012934 5.245928 3.808223 1.344537 12 C 4.083933 3.010025 5.825368 2.419677 1.444803 13 C 4.031227 2.882089 4.878844 1.402528 2.494999 14 C 2.845483 3.002813 5.874925 2.437432 3.842868 15 C 3.712545 3.806262 5.595062 2.957218 5.049701 16 C 1.734644 4.224959 7.157570 2.930520 4.262277 17 C 1.713058 6.333739 9.519743 4.973232 5.919600 18 C 2.540648 6.346714 8.770317 4.068560 5.337428 19 C 8.183196 11.567634 12.237236 7.970459 9.162616 20 C 3.979691 7.629870 9.467410 4.744952 6.048042 21 C 4.695276 8.721828 10.824949 6.069140 7.046535 22 C 6.069271 9.946335 11.620301 6.955148 7.955127 23 C 6.759253 10.210645 11.199100 6.757359 7.996116 24 C 6.292592 9.301356 9.893377 5.599372 7.131724 25 C 4.977814 7.982404 8.956738 4.461392 6.108622 26 C 5.260836 2.372492 3.623977 2.357389 3.010433 27 C 6.418394 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670858 29 C 7.835311 3.614989 2.350868 4.945753 5.143240 30 C 6.922378 2.342254 3.607692 4.795954 4.704999 31 C 5.602075 1.352690 4.066142 3.684555 3.675210 32 H 7.998615 6.913349 6.802460 4.783936 3.123112 33 H 6.772247 3.405402 5.056455 4.298932 2.134920 34 H 4.097118 4.775388 5.736800 0.977293 3.239769 35 H 2.843512 2.286069 6.225144 3.355290 4.111252 36 H 2.447741 7.244369 10.599567 6.036988 6.843342 37 H 4.419136 8.734481 11.356804 6.573342 7.301460 38 H 6.765953 10.809607 12.669866 7.977462 8.806246 39 H 7.118197 9.739989 9.730058 5.786187 7.456101 40 H 4.921978 7.361045 7.945266 3.610308 5.606794 41 H 6.555324 4.510779 2.588762 2.249295 3.771409 42 H 8.869011 4.502745 2.595523 5.990101 6.112197 43 H 7.364061 2.554662 4.507654 5.765365 5.435042 44 H 4.146955 2.310668 6.149665 3.359328 2.072148 45 H 3.494198 3.840468 6.765643 2.719343 2.043445 46 H 4.204441 4.648769 5.471437 2.622216 5.176639 47 H 3.462226 4.386566 6.570008 3.939971 5.954553 48 H 4.608817 3.468110 4.877586 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441938 6.430435 0.000000 9 N 9.175965 11.265154 7.627345 0.000000 10 C 1.320821 1.357194 5.735703 9.952179 0.000000 11 C 2.201448 1.321481 5.662883 11.335439 2.085588 12 C 2.431634 3.599816 3.369507 10.035469 3.470106 13 C 3.293712 4.408998 2.965446 10.001884 4.286419 14 C 4.606332 5.891129 2.475606 10.044320 5.723871 15 C 5.734075 6.925273 3.169202 10.357355 6.776705 16 C 4.710671 6.426787 1.304369 8.888138 5.981743 17 C 6.028752 8.035910 2.305422 7.756030 7.344532 18 C 5.241276 7.365346 1.377538 6.858447 6.547147 19 C 8.243357 10.390207 6.482229 1.162473 9.104453 20 C 5.629706 7.866670 2.461139 5.389760 6.853430 21 C 6.546819 8.798511 3.730683 4.829848 7.727113 22 C 7.269980 9.520725 4.875019 3.508327 8.342996 23 C 7.189851 9.400990 5.085714 2.591209 8.169747 24 C 6.363007 8.532337 4.248313 3.508925 7.344389 25 C 5.530357 7.726359 2.867738 4.831033 6.645067 26 C 4.018413 4.363596 4.421629 11.335518 4.647802 27 C 4.390749 4.473068 5.177742 11.501337 4.770325 28 C 5.474857 5.047114 6.527004 12.814542 5.615793 29 C 6.166519 5.501609 7.202097 13.905510 6.288483 30 C 5.908067 5.408617 6.683595 13.778465 6.195508 31 C 4.902783 4.859090 5.358743 12.559732 5.424612 32 H 2.100200 2.150279 6.356475 9.657195 1.081898 33 H 3.230222 2.148906 6.155648 12.278822 3.145697 34 H 3.253199 5.037134 1.906144 8.155991 4.393935 35 H 5.082949 6.123601 3.320577 10.941041 6.138346 36 H 6.898658 8.925613 3.349417 7.712827 8.198745 37 H 6.918955 9.124514 4.072009 5.633688 8.123645 38 H 8.103308 10.334948 5.833619 3.490891 9.145099 39 H 6.619353 8.676112 4.888211 3.492345 7.480086 40 H 5.114948 7.205199 2.520750 5.645390 6.206244 41 H 4.182232 4.544554 4.920419 10.692761 4.576312 42 H 7.113797 6.226979 8.275437 14.906966 7.113139 43 H 6.704932 6.078243 7.445181 14.691907 6.964366 44 H 3.259529 3.955646 4.080137 10.965244 4.116267 45 H 2.520535 4.186045 2.760336 9.209001 3.749202 46 H 5.634719 6.959098 2.985601 9.629349 6.662570 47 H 6.634062 7.914752 3.468632 10.540009 7.738552 48 H 6.076982 6.932218 4.175837 11.318507 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379721 1.552344 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883102 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965562 2.519010 1.503240 2.479220 17 C 7.206921 4.782689 4.811653 3.912250 4.669285 18 C 6.669238 4.379703 4.263925 3.667474 4.342979 19 C 10.374098 8.959098 8.918843 8.913629 9.256490 20 C 7.385867 5.359515 5.276050 4.929758 5.473966 21 C 8.379108 6.405308 6.522874 6.142224 6.763223 22 C 9.258528 7.483781 7.588467 7.339785 7.878768 23 C 9.256330 7.670923 7.620072 7.537318 7.927671 24 C 8.367397 6.824721 6.587915 6.593407 6.867919 25 C 7.389800 5.626425 5.332752 5.231844 5.558191 26 C 3.299681 2.514486 1.523586 2.534743 2.994860 27 C 3.723705 3.582588 2.532686 3.619727 3.661337 28 C 4.385132 4.722756 3.806953 4.766762 4.653961 29 C 4.687405 5.081902 4.350867 5.121835 5.093162 30 C 4.351842 4.392865 3.848359 4.420317 4.634279 31 C 3.660861 3.108401 2.562017 3.123681 3.613683 32 H 3.130573 4.456891 5.211564 6.628142 7.627439 33 H 1.081163 2.855967 3.585264 4.860603 5.904211 34 H 4.396467 2.661599 1.921875 2.470298 3.062322 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125457 5.740527 5.870941 4.948540 5.668876 37 H 8.624913 6.561750 6.816850 6.309127 7.040359 38 H 10.098227 8.346793 8.551325 8.271061 8.857058 39 H 8.614491 7.279917 6.928142 7.069165 7.210641 40 H 6.836663 5.136329 4.614091 4.607225 4.787260 41 H 4.017985 3.823912 2.724596 3.859938 3.813278 42 H 5.519590 6.129900 5.434732 6.172667 6.057265 43 H 4.997291 5.073672 4.697669 5.095516 5.347459 44 H 2.719164 1.091206 2.188448 2.810280 4.221222 45 H 3.299676 1.091393 2.176355 2.732481 4.175700 46 H 6.068397 4.220114 2.782950 2.168384 1.092501 47 H 6.834461 4.707091 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749266 10.281198 6.755863 27 C 4.868284 7.230037 6.544862 10.512408 7.360061 28 C 6.122625 8.522814 7.897536 11.846700 8.739651 29 C 6.573671 8.983916 8.545677 12.898011 9.538871 30 C 5.869155 8.214592 7.958938 12.719727 9.088212 31 C 4.527862 6.852912 6.606898 11.480072 7.760464 32 H 6.767806 7.946091 7.060195 8.903304 7.156327 33 H 5.721309 7.616522 7.214018 11.287421 8.078917 34 H 2.423587 4.171096 3.155876 7.093491 3.768808 35 H 2.118874 4.261834 4.330350 9.796806 5.699570 36 H 3.489546 1.080631 2.215224 6.603768 2.939243 37 H 4.825942 2.737588 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183324 5.881607 4.632052 2.674487 3.407296 40 H 3.779756 4.033550 2.685834 4.591099 2.151776 41 H 4.885064 7.125894 6.264944 9.746825 6.893310 42 H 7.638031 10.050812 9.622253 13.915458 10.609268 43 H 6.515007 8.776603 8.662070 13.615022 9.866116 44 H 3.376879 5.133311 5.001511 9.872599 6.121865 45 H 2.554101 3.920883 3.531979 8.118939 4.475586 46 H 2.763860 4.791777 4.182570 8.565581 5.078209 47 H 2.689352 4.480405 4.393035 9.430180 5.579028 48 H 3.434340 5.703705 5.399253 10.233854 6.521425 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030041 9.070251 9.022082 7.912756 6.702735 27 C 8.693417 9.600037 9.352070 8.129139 7.045219 28 C 10.076179 10.982949 10.710592 9.465839 8.406508 29 C 10.839118 11.845538 11.699425 10.509331 9.368651 30 C 10.323068 11.429505 11.446305 10.350880 9.121096 31 C 8.969701 10.100042 10.178336 9.135327 7.873678 32 H 7.939364 8.388107 8.110519 7.338976 6.830664 33 H 9.098600 10.063114 10.119252 9.214184 8.156418 34 H 5.101215 5.995519 5.840258 4.722349 3.528235 35 H 6.800787 8.069977 8.397439 7.540844 6.166309 36 H 2.928300 4.248917 5.272142 5.287034 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036259 8.657042 7.382042 6.399446 42 H 11.916412 12.911783 12.736757 11.526087 10.407404 43 H 11.054615 12.213254 12.313014 11.263444 10.001023 44 H 7.088676 8.245765 8.555144 7.777011 6.541164 45 H 5.419219 6.517928 6.812297 6.091311 4.901661 46 H 6.433300 7.420287 7.299593 6.144523 4.914682 47 H 6.774072 7.930407 8.086432 7.124063 5.812620 48 H 7.826022 8.928290 8.927723 7.816128 6.534659 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600732 6.418584 7.181771 7.195450 33 H 3.147783 3.670834 4.079431 4.070093 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053541 4.100475 36 H 7.294827 8.306289 9.593965 10.024514 9.210505 37 H 8.335467 9.140078 10.509869 11.159187 10.518683 38 H 10.049662 10.625018 12.010140 12.843348 12.381208 39 H 8.134265 8.165545 9.447856 10.583815 10.567425 40 H 5.881494 6.107367 7.446197 8.457409 8.301873 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991177 4.929694 4.985969 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651474 4.732553 5.438114 5.221126 47 H 4.004045 4.723081 5.635242 5.956357 5.402244 48 H 2.662850 3.187450 3.923813 4.232236 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431180 5.025303 4.971957 0.000000 35 H 2.829409 7.117598 4.766680 3.474744 0.000000 36 H 7.850813 8.751265 8.539594 5.213687 5.205116 37 H 9.141899 8.402536 9.278350 5.631266 6.814859 38 H 11.035683 9.148323 10.905951 7.020154 8.938926 39 H 9.429370 7.385202 9.487197 5.010278 8.078604 40 H 7.113870 6.458748 7.565475 2.740228 5.624275 41 H 3.368889 5.262725 4.234586 3.170632 4.520335 42 H 3.389604 7.961755 4.837070 6.929716 6.060440 43 H 2.135748 7.984884 4.096721 6.552637 4.572603 44 H 2.806357 5.153964 2.677125 3.641731 2.557116 45 H 4.104363 4.598882 3.786522 2.554959 3.024760 46 H 4.246113 7.405607 6.244745 2.639688 3.062175 47 H 4.424437 8.587071 6.821997 3.871231 2.512316 48 H 3.062603 7.870490 5.725144 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305494 0.000000 38 H 4.707970 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801814 10.083007 7.316511 5.416455 42 H 11.087518 12.242318 13.914896 11.559055 9.476004 43 H 9.723342 11.167036 13.133727 11.532209 9.223536 44 H 6.023989 7.103700 9.055111 8.290392 6.096579 45 H 4.826039 5.525800 7.338625 6.660678 4.587112 46 H 5.803182 6.868355 8.444984 6.372336 4.036986 47 H 5.371106 6.958255 8.858596 7.544037 5.157555 48 H 6.700434 8.105765 9.917409 8.081620 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985943 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490525 6.393290 6.056411 4.762142 4.403924 47 H 4.891522 6.870335 5.982152 4.904015 4.822616 48 H 3.550588 5.129144 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724287 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9617482717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000041 -0.000003 -0.000001 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000103 0.000000635 0.000000230 2 9 0.000000345 0.000001025 0.000000624 3 9 -0.000000328 0.000000510 -0.000000016 4 8 -0.000000045 -0.000000007 -0.000000141 5 7 0.000000805 0.000000046 0.000000330 6 7 0.000000565 -0.000000573 0.000000296 7 7 0.000000789 -0.000000337 0.000000381 8 7 -0.000000055 -0.000000120 0.000000217 9 7 -0.000000404 -0.000002064 -0.000001075 10 6 0.000000802 -0.000000802 0.000000457 11 6 0.000000717 -0.000000148 0.000000574 12 6 0.000000509 0.000000183 0.000000413 13 6 0.000000026 0.000000341 0.000000227 14 6 -0.000000117 0.000000559 0.000000018 15 6 -0.000000545 0.000000787 -0.000000115 16 6 -0.000000231 0.000000421 0.000000022 17 6 0.000000165 0.000000164 -0.000000044 18 6 -0.000000135 -0.000000194 -0.000000150 19 6 -0.000000427 -0.000001678 -0.000000952 20 6 -0.000000293 -0.000000471 -0.000000514 21 6 -0.000000082 -0.000000701 -0.000000450 22 6 -0.000000159 -0.000001134 -0.000000535 23 6 -0.000000317 -0.000001318 -0.000000843 24 6 -0.000000456 -0.000001096 -0.000000729 25 6 -0.000000431 -0.000000719 -0.000000472 26 6 0.000000002 0.000000558 0.000000241 27 6 -0.000000026 0.000000402 -0.000000015 28 6 -0.000000163 0.000000641 0.000000117 29 6 -0.000000042 0.000000975 0.000000387 30 6 0.000000171 0.000001095 0.000000530 31 6 0.000000010 0.000001023 0.000000427 32 1 0.000000920 -0.000000990 0.000000294 33 1 0.000000864 0.000000229 0.000000723 34 1 -0.000000234 -0.000000103 -0.000000105 35 1 -0.000000037 0.000000903 0.000000306 36 1 -0.000000041 0.000000125 0.000000005 37 1 0.000000012 -0.000000593 -0.000000171 38 1 -0.000000087 -0.000001274 -0.000000525 39 1 -0.000000588 -0.000001267 -0.000000913 40 1 -0.000000448 -0.000000589 -0.000000571 41 1 -0.000000241 0.000000167 -0.000000113 42 1 -0.000000042 0.000001141 0.000000417 43 1 0.000000259 0.000001377 0.000000727 44 1 0.000000554 0.000000429 0.000000549 45 1 0.000000423 -0.000000035 0.000000375 46 1 -0.000000642 0.000000523 -0.000000279 47 1 -0.000000671 0.000000974 -0.000000111 48 1 -0.000000552 0.000000981 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000044 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= -6.37D-12 DEPred=-7.34D-12 R= 8.67D-01 Trust test= 8.67D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00298 0.00323 0.00414 0.00669 Eigenvalues --- 0.00808 0.00957 0.01120 0.01383 0.01634 Eigenvalues --- 0.01806 0.01921 0.02047 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02421 Eigenvalues --- 0.02498 0.02521 0.03249 0.04650 0.04679 Eigenvalues --- 0.04925 0.05133 0.05454 0.05553 0.05595 Eigenvalues --- 0.05788 0.05941 0.06730 0.06878 0.07271 Eigenvalues --- 0.07446 0.08567 0.08599 0.09797 0.12734 Eigenvalues --- 0.15002 0.15575 0.15768 0.15842 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16077 0.16159 0.16844 0.18294 Eigenvalues --- 0.19001 0.19409 0.20758 0.22008 0.22119 Eigenvalues --- 0.22382 0.22918 0.23284 0.23402 0.23984 Eigenvalues --- 0.24436 0.24691 0.24873 0.24915 0.25011 Eigenvalues --- 0.25128 0.25320 0.25804 0.26019 0.27479 Eigenvalues --- 0.27782 0.29504 0.29804 0.30679 0.31432 Eigenvalues --- 0.32863 0.33627 0.34454 0.34508 0.34547 Eigenvalues --- 0.34676 0.34718 0.34816 0.35334 0.35411 Eigenvalues --- 0.35419 0.35473 0.35493 0.35495 0.35647 Eigenvalues --- 0.35771 0.35923 0.35982 0.36568 0.36860 Eigenvalues --- 0.40293 0.40358 0.40982 0.41919 0.42444 Eigenvalues --- 0.42994 0.44503 0.45511 0.45996 0.46741 Eigenvalues --- 0.46889 0.46956 0.47562 0.47808 0.48107 Eigenvalues --- 0.48498 0.48950 0.49310 0.51267 0.52100 Eigenvalues --- 0.52652 0.53986 0.54492 0.56551 0.59609 Eigenvalues --- 0.62867 0.68219 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.31649946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77189951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000022 0.000004 NO Predicted change in Energy=-7.561101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976559 6.695310 2 9 0 -1.994934 10.815063 2.800226 3 9 0 2.386823 9.360401 -0.036208 4 8 0 1.081051 8.426433 4.479429 5 7 0 1.111861 11.203959 5.090584 6 7 0 2.122270 10.931494 5.941111 7 7 0 2.691568 12.622690 4.552993 8 7 0 -0.489684 7.380881 6.490443 9 7 0 3.765476 4.212455 11.970504 10 6 0 3.042664 11.807038 5.579355 11 6 0 1.468304 12.209227 4.271948 12 6 0 -0.110364 10.433915 5.116124 13 6 0 -0.055272 9.193682 4.184159 14 6 0 -1.352873 8.342783 4.378980 15 6 0 -1.366034 7.118862 3.456115 16 6 0 -1.475978 7.894157 5.808425 17 6 0 -2.183957 7.277351 8.050471 18 6 0 -0.864672 7.031826 7.769174 19 6 0 2.980412 4.692533 11.260193 20 6 0 0.122898 6.437262 8.679398 21 6 0 -0.115379 6.360374 10.059263 22 6 0 0.815462 5.786743 10.908718 23 6 0 2.015185 5.282239 10.387341 24 6 0 2.268719 5.360284 9.011660 25 6 0 1.328097 5.933276 8.170921 26 6 0 0.068881 9.646684 2.734784 27 6 0 1.185280 9.289557 1.978182 28 6 0 1.299770 9.720086 0.665686 29 6 0 0.335902 10.505870 0.054366 30 6 0 -0.782586 10.869132 0.796868 31 6 0 -0.895173 10.438611 2.108431 32 1 0 3.999942 11.861962 6.080458 33 1 0 0.813900 12.605651 3.508066 34 1 0 0.898239 7.980070 5.329393 35 1 0 -2.211523 8.977199 4.142405 36 1 0 -2.733955 7.069985 8.957259 37 1 0 -1.029276 6.767057 10.479600 38 1 0 0.623739 5.734226 11.974964 39 1 0 3.197128 4.969675 8.608946 40 1 0 1.518973 5.987410 7.104995 41 1 0 1.958261 8.675601 2.423279 42 1 0 0.459442 10.823623 -0.974781 43 1 0 -1.569423 11.481988 0.371142 44 1 0 -0.941491 11.084453 4.839069 45 1 0 -0.251446 10.109604 6.148625 46 1 0 -0.485084 6.498891 3.638106 47 1 0 -2.260441 6.516995 3.635717 48 1 0 -1.365584 7.427193 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441305 3.879324 5.595376 2.844136 0.000000 6 N 5.930891 5.179776 6.186005 3.081555 1.348539 7 N 7.626724 5.320056 5.638808 4.495302 2.190268 8 N 2.553706 5.260901 7.402024 2.757637 4.374983 9 N 9.342829 12.683484 13.136330 9.004442 10.161501 10 C 7.211358 5.838233 6.160414 4.060326 2.081009 11 C 6.590730 4.012938 5.245922 3.808220 1.344537 12 C 4.083919 3.010026 5.825367 2.419676 1.444803 13 C 4.031221 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002811 5.874926 2.437432 3.842867 15 C 3.712553 3.806259 5.595065 2.957219 5.049701 16 C 1.734644 4.224957 7.157571 2.930519 4.262276 17 C 1.713058 6.333736 9.519743 4.973230 5.919595 18 C 2.540648 6.346717 8.770318 4.068562 5.337436 19 C 8.183197 11.567648 12.237238 7.970467 9.162654 20 C 3.979691 7.629877 9.467412 4.744956 6.048061 21 C 4.695275 8.721847 10.824958 6.069152 7.046575 22 C 6.069271 9.946354 11.620309 6.955160 7.955172 23 C 6.759254 10.210657 11.199102 6.757366 7.996149 24 C 6.292593 9.301358 9.893371 5.599370 7.131739 25 C 4.977815 7.982402 8.956731 4.461387 6.108628 26 C 5.260832 2.372493 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648034 3.654774 28 C 7.588152 4.075574 1.343024 4.033114 4.670857 29 C 7.835308 3.614989 2.350868 4.945754 5.143242 30 C 6.922373 2.342254 3.607692 4.795954 4.705002 31 C 5.602070 1.352690 4.066142 3.684556 3.675212 32 H 7.998597 6.913353 6.802467 4.783940 3.123112 33 H 6.772234 3.405405 5.056443 4.298927 2.134920 34 H 4.097112 4.775387 5.736800 0.977293 3.239773 35 H 2.843510 2.286066 6.225145 3.355290 4.111251 36 H 2.447740 7.244364 10.599567 6.036985 6.843334 37 H 4.419136 8.734508 11.356821 6.573360 7.301511 38 H 6.765953 10.809633 12.669880 7.977478 8.806301 39 H 7.118199 9.739985 9.730044 5.786180 7.456106 40 H 4.921981 7.361033 7.945250 3.610292 5.606779 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112198 43 H 7.364055 2.554662 4.507654 5.765366 5.435045 44 H 4.146940 2.310669 6.149663 3.359328 2.072148 45 H 3.494180 3.840468 6.765643 2.719343 2.043445 46 H 4.204449 4.648767 5.471441 2.622217 5.176640 47 H 3.462240 4.386562 6.570011 3.939971 5.954552 48 H 4.608824 3.468107 4.877589 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441950 6.430446 0.000000 9 N 9.176013 11.265204 7.627345 0.000000 10 C 1.320821 1.357194 5.735714 9.952233 0.000000 11 C 2.201448 1.321481 5.662893 11.335481 2.085588 12 C 2.431634 3.599816 3.369518 10.035499 3.470106 13 C 3.293715 4.408998 2.965452 10.001896 4.286421 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734077 6.925272 3.169194 10.357337 6.776707 16 C 4.710670 6.426785 1.304369 8.888139 5.981741 17 C 6.028744 8.035904 2.305422 7.756031 7.344525 18 C 5.241284 7.365353 1.377538 6.858448 6.547155 19 C 8.243402 10.390253 6.482229 1.162473 9.104503 20 C 5.629728 7.866690 2.461138 5.389761 6.853451 21 C 6.546862 8.798555 3.730686 4.829848 7.727158 22 C 7.270029 9.520776 4.875021 3.508327 8.343050 23 C 7.189890 9.401029 5.085714 2.591209 8.169789 24 C 6.363026 8.532354 4.248310 3.508925 7.344409 25 C 5.530366 7.726365 2.867733 4.831033 6.645075 26 C 4.018417 4.363597 4.421632 11.335528 4.647805 27 C 4.390753 4.473067 5.177745 11.501343 4.770328 28 C 5.474862 5.047114 6.527006 12.814547 5.615798 29 C 6.166525 5.501612 7.202099 13.905517 6.288489 30 C 5.908072 5.408621 6.683598 13.778475 6.195514 31 C 4.902788 4.859094 5.358746 12.559744 5.424616 32 H 2.100201 2.150279 6.356486 9.657256 1.081898 33 H 3.230222 2.148906 6.155657 12.278860 3.145697 34 H 3.253207 5.037137 1.906146 8.155999 4.393942 35 H 5.082949 6.123601 3.320579 10.941044 6.138346 36 H 6.898647 8.925603 3.349417 7.712830 8.198734 37 H 6.919007 9.124571 4.072016 5.633688 8.123700 38 H 8.103368 10.335014 5.833623 3.490891 9.145166 39 H 6.619363 8.676116 4.888206 3.492345 7.480095 40 H 5.114935 7.205180 2.520741 5.645390 6.206228 41 H 4.182235 4.544549 4.920422 10.692765 4.576313 42 H 7.113803 6.226982 8.275439 14.906973 7.113146 43 H 6.704937 6.078249 7.445183 14.691918 6.964372 44 H 3.259528 3.955646 4.080148 10.965276 4.116266 45 H 2.520534 4.186045 2.760349 9.209035 3.749201 46 H 5.634722 6.959098 2.985591 9.629326 6.662573 47 H 6.634063 7.914752 3.468622 10.539984 7.738553 48 H 6.076985 6.932218 4.175831 11.318490 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206916 4.782685 4.811652 3.912249 4.669286 18 C 6.669246 4.379711 4.263928 3.667474 4.342974 19 C 10.374137 8.959127 8.918855 8.913629 9.256474 20 C 7.385886 5.359531 5.276057 4.929758 5.473956 21 C 8.379150 6.405341 6.522890 6.142228 6.763211 22 C 9.258575 7.483816 7.588484 7.339788 7.878754 23 C 9.256364 7.670949 7.620082 7.537318 7.927656 24 C 8.367410 6.824733 6.587916 6.593403 6.867905 25 C 7.389804 5.626429 5.332750 5.231839 5.558179 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723699 3.582587 2.532686 3.619728 3.661340 28 C 4.385128 4.722756 3.806953 4.766763 4.653963 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628143 7.627443 33 H 1.081163 2.855967 3.585260 4.860601 5.904207 34 H 4.396468 2.661602 1.921874 2.470294 3.062317 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125449 5.740520 5.870938 4.948539 5.668879 37 H 8.624967 6.561793 6.816874 6.309136 7.040349 38 H 10.098286 8.346836 8.551347 8.271067 8.857043 39 H 8.614494 7.279920 6.928137 7.069158 7.210626 40 H 6.836645 5.136317 4.614077 4.607216 4.787252 41 H 4.017978 3.823911 2.724596 3.859940 3.813283 42 H 5.519590 6.129901 5.434732 6.172667 6.057265 43 H 4.997294 5.073673 4.697669 5.095514 5.347456 44 H 2.719165 1.091206 2.188448 2.810280 4.221221 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068395 4.220115 2.782951 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281208 6.755868 27 C 4.868284 7.230037 6.544864 10.512414 7.360064 28 C 6.122626 8.522814 7.897537 11.846705 8.739654 29 C 6.573670 8.983915 8.545679 12.898018 9.538874 30 C 5.869154 8.214590 7.958939 12.719737 9.088216 31 C 4.527862 6.852910 6.606900 11.480083 7.760469 32 H 6.767805 7.946082 7.060202 8.903359 7.156349 33 H 5.721307 7.616519 7.214026 11.287456 8.078935 34 H 2.423584 4.171092 3.155876 7.093499 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033555 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264946 9.746829 6.893312 42 H 7.638030 10.050810 9.622254 13.915464 10.609270 43 H 6.515006 8.776601 8.662072 13.615033 9.866121 44 H 3.376879 5.133308 5.001520 9.872629 6.121882 45 H 2.554099 3.920877 3.531989 8.118971 4.475606 46 H 2.763860 4.791778 4.182563 8.565559 5.078196 47 H 2.689353 4.480407 4.393028 9.430156 5.579013 48 H 3.434340 5.703706 5.399248 10.233838 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030055 9.070266 9.022091 7.912755 6.702732 27 C 8.693429 9.600049 9.352075 8.129135 7.045213 28 C 10.076190 10.982961 10.710597 9.465834 8.406502 29 C 10.839131 11.845551 11.699431 10.509327 9.368646 30 C 10.323083 11.429521 11.446313 10.350878 9.121092 31 C 8.969718 10.100059 10.178345 9.135326 7.873675 32 H 7.939410 8.388164 8.110565 7.338998 6.830674 33 H 9.098639 10.063158 10.119282 9.214195 8.156420 34 H 5.101226 5.995531 5.840265 4.722349 3.528232 35 H 6.800795 8.069984 8.397442 7.540842 6.166305 36 H 2.928294 4.248913 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244302 9.036269 8.657046 7.382038 6.399441 42 H 11.916424 12.911795 12.736762 11.526082 10.407397 43 H 11.054631 12.213271 12.313023 11.263443 10.001018 44 H 7.088711 8.245802 8.555171 7.777023 6.541169 45 H 5.419257 6.517968 6.812327 6.091326 4.901669 46 H 6.433283 7.420267 7.299573 6.144505 4.914667 47 H 6.774052 7.930384 8.086410 7.124047 5.812608 48 H 7.826012 8.928278 8.927709 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617316 5.600737 6.418591 7.181780 7.195458 33 H 3.147777 3.670823 4.079421 4.070087 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024511 9.210502 37 H 8.335489 9.140097 10.509888 11.159209 10.518706 38 H 10.049683 10.625034 12.010156 12.843367 12.381230 39 H 8.134257 8.165535 9.447844 10.583804 10.567417 40 H 5.881479 6.107351 7.446181 8.457393 8.301858 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321366 3.651477 4.732556 5.438115 5.221125 47 H 4.004045 4.723083 5.635244 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025311 4.971956 0.000000 35 H 2.829408 7.117599 4.766679 3.474742 0.000000 36 H 7.850809 8.751252 8.539588 5.213684 5.205115 37 H 9.141923 8.402591 9.278403 5.631282 6.814872 38 H 11.035706 9.148393 10.906007 7.020169 8.938936 39 H 9.429363 7.385214 9.487196 5.010273 8.078598 40 H 7.113855 6.458734 7.565456 2.740212 5.624267 41 H 3.368889 5.262729 4.234574 3.170633 4.520337 42 H 3.389604 7.961764 4.837064 6.929716 6.060440 43 H 2.135748 7.984892 4.096723 6.552636 4.572601 44 H 2.806357 5.153963 2.677127 3.641733 2.557115 45 H 4.104363 4.598881 3.786523 2.554963 3.024758 46 H 4.246113 7.405611 6.244741 2.639683 3.062176 47 H 4.424435 8.587073 6.821993 3.871226 2.512315 48 H 3.062602 7.870495 5.725140 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801831 10.083022 7.316500 5.416439 42 H 11.087516 12.242339 13.914915 11.559043 9.475988 43 H 9.723338 11.167061 13.133751 11.532201 9.223521 44 H 6.023983 7.103746 9.055157 8.290396 6.096568 45 H 4.826030 5.525847 7.338673 6.660685 4.587103 46 H 5.803185 6.868340 8.444963 6.372318 4.036976 47 H 5.371110 6.958235 8.858570 7.544022 5.157550 48 H 6.700436 8.105759 9.917396 8.081604 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490531 6.393291 6.056410 4.762142 4.403924 47 H 4.891526 6.870335 5.982149 4.904014 4.822614 48 H 3.550592 5.129144 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612150995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000044 0.000004 -0.000000 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3167 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3479. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3142 761. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000040 0.000000533 0.000000215 2 9 0.000000335 0.000001059 0.000000619 3 9 -0.000000292 0.000000494 -0.000000061 4 8 -0.000000106 0.000000001 -0.000000133 5 7 0.000000497 -0.000000213 0.000000445 6 7 0.000000666 -0.000000469 0.000000280 7 7 0.000000989 -0.000000419 0.000000555 8 7 -0.000000254 0.000000051 -0.000000292 9 7 -0.000000510 -0.000001978 -0.000001162 10 6 0.000000823 -0.000000673 0.000000291 11 6 0.000000832 -0.000000040 0.000000640 12 6 0.000000446 0.000000147 0.000000341 13 6 0.000000017 0.000000393 0.000000097 14 6 -0.000000152 0.000000617 0.000000162 15 6 -0.000000523 0.000000789 -0.000000053 16 6 -0.000000122 0.000000355 0.000000038 17 6 -0.000000167 0.000000124 0.000000007 18 6 -0.000000127 -0.000000083 -0.000000123 19 6 -0.000000141 -0.000001868 -0.000000726 20 6 -0.000000186 -0.000000549 -0.000000299 21 6 -0.000000115 -0.000000732 -0.000000386 22 6 -0.000000259 -0.000001041 -0.000000503 23 6 -0.000000451 -0.000001238 -0.000000775 24 6 -0.000000438 -0.000001131 -0.000000925 25 6 -0.000000417 -0.000000728 -0.000000594 26 6 0.000000043 0.000000556 0.000000219 27 6 -0.000000179 0.000000422 0.000000098 28 6 -0.000000176 0.000000638 0.000000147 29 6 0.000000012 0.000000996 0.000000343 30 6 0.000000130 0.000001128 0.000000552 31 6 0.000000148 0.000000890 0.000000487 32 1 0.000000860 -0.000001018 0.000000240 33 1 0.000000792 0.000000258 0.000000693 34 1 -0.000000088 -0.000000180 -0.000000086 35 1 -0.000000001 0.000000853 0.000000336 36 1 -0.000000022 0.000000113 0.000000036 37 1 0.000000075 -0.000000565 -0.000000195 38 1 -0.000000045 -0.000001244 -0.000000513 39 1 -0.000000552 -0.000001303 -0.000000905 40 1 -0.000000477 -0.000000607 -0.000000571 41 1 -0.000000259 0.000000146 -0.000000125 42 1 -0.000000036 0.000001144 0.000000402 43 1 0.000000244 0.000001405 0.000000711 44 1 0.000000565 0.000000427 0.000000603 45 1 0.000000475 0.000000057 0.000000340 46 1 -0.000000678 0.000000543 -0.000000300 47 1 -0.000000662 0.000000960 -0.000000133 48 1 -0.000000554 0.000000979 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000042 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= -2.91D-11 DEPred=-7.56D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00292 0.00323 0.00412 0.00663 Eigenvalues --- 0.00814 0.00956 0.01130 0.01382 0.01634 Eigenvalues --- 0.01807 0.01923 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02296 0.02421 Eigenvalues --- 0.02497 0.02530 0.03248 0.04645 0.04678 Eigenvalues --- 0.04951 0.05134 0.05453 0.05552 0.05595 Eigenvalues --- 0.05817 0.05948 0.06731 0.06872 0.07271 Eigenvalues --- 0.07442 0.08571 0.08601 0.09820 0.12732 Eigenvalues --- 0.14979 0.15572 0.15771 0.15855 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16077 0.16159 0.16846 0.18313 Eigenvalues --- 0.18967 0.19399 0.20711 0.22019 0.22181 Eigenvalues --- 0.22428 0.22915 0.23265 0.23398 0.23983 Eigenvalues --- 0.24444 0.24692 0.24870 0.24915 0.25011 Eigenvalues --- 0.25127 0.25320 0.25804 0.26031 0.27462 Eigenvalues --- 0.27768 0.29505 0.29799 0.30667 0.31437 Eigenvalues --- 0.32832 0.33624 0.34455 0.34508 0.34547 Eigenvalues --- 0.34671 0.34714 0.34817 0.35334 0.35412 Eigenvalues --- 0.35419 0.35472 0.35493 0.35494 0.35643 Eigenvalues --- 0.35767 0.35924 0.35980 0.36574 0.36856 Eigenvalues --- 0.40296 0.40356 0.41052 0.41929 0.42447 Eigenvalues --- 0.43006 0.44504 0.45517 0.45971 0.46741 Eigenvalues --- 0.46865 0.46957 0.47565 0.47807 0.48107 Eigenvalues --- 0.48504 0.48928 0.49311 0.51295 0.52083 Eigenvalues --- 0.52628 0.53985 0.54484 0.56548 0.59594 Eigenvalues --- 0.62896 0.68230 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.30168787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80897965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 -0.00001 -0.00001 1.27931 D6 -0.82539 0.00000 0.00000 -0.00001 -0.00001 -0.82540 D7 -2.92467 -0.00000 0.00000 -0.00001 -0.00001 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 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0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.379338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976528 6.695294 2 9 0 -1.994930 10.815069 2.800234 3 9 0 2.386825 9.360415 -0.036206 4 8 0 1.081048 8.426421 4.479422 5 7 0 1.111860 11.203946 5.090594 6 7 0 2.122274 10.931471 5.941110 7 7 0 2.691561 12.622687 4.553012 8 7 0 -0.489687 7.380871 6.490434 9 7 0 3.765486 4.212494 11.970514 10 6 0 3.042665 11.807020 5.579361 11 6 0 1.468296 12.209226 4.271970 12 6 0 -0.110365 10.433901 5.116131 13 6 0 -0.055274 9.193674 4.184158 14 6 0 -1.352876 8.342774 4.378971 15 6 0 -1.366037 7.118859 3.456099 16 6 0 -1.475983 7.894141 5.808414 17 6 0 -2.183964 7.277326 8.050458 18 6 0 -0.864676 7.031814 7.769165 19 6 0 2.980420 4.692564 11.260200 20 6 0 0.122898 6.437260 8.679393 21 6 0 -0.115360 6.360422 10.059264 22 6 0 0.815484 5.786803 10.908722 23 6 0 2.015189 5.282259 10.387343 24 6 0 2.268704 5.360255 9.011656 25 6 0 1.328080 5.933238 8.170912 26 6 0 0.068881 9.646685 2.734786 27 6 0 1.185280 9.289561 1.978182 28 6 0 1.299772 9.720099 0.665690 29 6 0 0.335907 10.505889 0.054374 30 6 0 -0.782581 10.869149 0.796877 31 6 0 -0.895170 10.438619 2.108437 32 1 0 3.999946 11.861939 6.080459 33 1 0 0.813886 12.605660 3.508098 34 1 0 0.898238 7.980056 5.329387 35 1 0 -2.211525 8.977193 4.142399 36 1 0 -2.733962 7.069952 8.957244 37 1 0 -1.029242 6.767140 10.479600 38 1 0 0.623778 5.734325 11.974974 39 1 0 3.197100 4.969615 8.608941 40 1 0 1.518940 5.987335 7.104982 41 1 0 1.958258 8.675599 2.423275 42 1 0 0.459450 10.823650 -0.974771 43 1 0 -1.569415 11.482010 0.371155 44 1 0 -0.941493 11.084440 4.839081 45 1 0 -0.251445 10.109583 6.148629 46 1 0 -0.485088 6.498886 3.638088 47 1 0 -2.260445 6.516992 3.635696 48 1 0 -1.365585 7.427196 2.407757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792525 0.000000 5 N 5.441314 3.879320 5.595375 2.844138 0.000000 6 N 5.930904 5.179771 6.185993 3.081551 1.348539 7 N 7.626732 5.320049 5.638812 4.495310 2.190268 8 N 2.553706 5.260898 7.402023 2.757635 4.374975 9 N 9.342828 12.683471 13.136328 9.004435 10.161468 10 C 7.211370 5.838226 6.160405 4.060327 2.081009 11 C 6.590736 4.012932 5.245932 3.808229 1.344537 12 C 4.083926 3.010025 5.825367 2.419677 1.444803 13 C 4.031225 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002813 5.874925 2.437432 3.842868 15 C 3.712549 3.806262 5.595064 2.957218 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262277 17 C 1.713058 6.333736 9.519743 4.973230 5.919594 18 C 2.540648 6.346713 8.770317 4.068560 5.337427 19 C 8.183196 11.567635 12.237237 7.970460 9.162622 20 C 3.979691 7.629870 9.467411 4.744952 6.048042 21 C 4.695276 8.721822 10.824943 6.069133 7.046522 22 C 6.069271 9.946329 11.620296 6.955143 7.955118 23 C 6.759252 10.210645 11.199101 6.757360 7.996120 24 C 6.292591 9.301362 9.893383 5.599379 7.131742 25 C 4.977812 7.982409 8.956745 4.461400 6.108640 26 C 5.260834 2.372493 3.623977 2.357389 3.010432 27 C 6.418393 3.621696 2.346591 2.648033 3.654774 28 C 7.588154 4.075574 1.343024 4.033113 4.670855 29 C 7.835310 3.614989 2.350868 4.945753 5.143238 30 C 6.922376 2.342254 3.607692 4.795954 4.704997 31 C 5.602073 1.352690 4.066142 3.684555 3.675208 32 H 7.998611 6.913346 6.802453 4.783938 3.123112 33 H 6.772236 3.405399 5.056465 4.298939 2.134920 34 H 4.097116 4.775389 5.736799 0.977293 3.239773 35 H 2.843511 2.286068 6.225144 3.355290 4.111252 36 H 2.447741 7.244366 10.599567 6.036986 6.843335 37 H 4.419137 8.734469 11.356794 6.573331 7.301435 38 H 6.765954 10.809599 12.669858 7.977454 8.806229 39 H 7.118196 9.739999 9.730068 5.786199 7.456130 40 H 4.921976 7.361056 7.945279 3.610326 5.606826 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869010 4.502745 2.595523 5.990101 6.112194 43 H 7.364059 2.554662 4.507654 5.765365 5.435040 44 H 4.146945 2.310668 6.149665 3.359328 2.072148 45 H 3.494190 3.840469 6.765642 2.719343 2.043445 46 H 4.204445 4.648770 5.471441 2.622216 5.176641 47 H 3.462233 4.386565 6.570011 3.939971 5.954553 48 H 4.608821 3.468111 4.877589 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430441 0.000000 9 N 9.175974 11.265167 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952193 0.000000 11 C 2.201448 1.321481 5.662887 11.335448 2.085588 12 C 2.431634 3.599816 3.369508 10.035472 3.470106 13 C 3.293711 4.409000 2.965447 10.001885 4.286420 14 C 4.606332 5.891130 2.475606 10.044320 5.723873 15 C 5.734074 6.925276 3.169200 10.357353 6.776707 16 C 4.710673 6.426788 1.304369 8.888138 5.981745 17 C 6.028748 8.035904 2.305422 7.756029 7.344528 18 C 5.241276 7.365346 1.377538 6.858447 6.547148 19 C 8.243366 10.390218 6.482229 1.162473 9.104465 20 C 5.629709 7.866673 2.461138 5.389760 6.853434 21 C 6.546807 8.798498 3.730681 4.829849 7.727100 22 C 7.269971 9.520716 4.875018 3.508328 8.342988 23 C 7.189858 9.400999 5.085714 2.591209 8.169756 24 C 6.363029 8.532363 4.248314 3.508925 7.344416 25 C 5.530379 7.726384 2.867739 4.831033 6.645093 26 C 4.018409 4.363598 4.421629 11.335520 4.647800 27 C 4.390743 4.473071 5.177743 11.501338 4.770322 28 C 5.474851 5.047115 6.527005 12.814543 5.615789 29 C 6.166513 5.501607 7.202097 13.905511 6.288478 30 C 5.908062 5.408614 6.683596 13.778466 6.195503 31 C 4.902780 4.859088 5.358743 12.559733 5.424609 32 H 2.100201 2.150279 6.356481 9.657211 1.081898 33 H 3.230222 2.148906 6.155651 12.278829 3.145697 34 H 3.253202 5.037141 1.906145 8.155992 4.393941 35 H 5.082950 6.123600 3.320578 10.941042 6.138346 36 H 6.898653 8.925604 3.349417 7.712826 8.198739 37 H 6.918930 9.124486 4.072006 5.633689 8.123618 38 H 8.103291 10.334929 5.833618 3.490891 9.145081 39 H 6.619388 8.676153 4.888212 3.492345 7.480128 40 H 5.114986 7.205240 2.520753 5.645391 6.206287 41 H 4.182227 4.544559 4.920420 10.692762 4.576310 42 H 7.113791 6.226977 8.275438 14.906967 7.113133 43 H 6.704928 6.078239 7.445181 14.691908 6.964361 44 H 3.259530 3.955644 4.080136 10.965246 4.116267 45 H 2.520537 4.186044 2.760337 9.209003 3.749202 46 H 5.634719 6.959104 2.985598 9.629345 6.662573 47 H 6.634062 7.914754 3.468631 10.540007 7.738553 48 H 6.076980 6.932220 4.175835 11.318504 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379723 1.552344 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965560 2.519009 1.503241 2.479220 17 C 7.206914 4.782682 4.811651 3.912250 4.669288 18 C 6.669237 4.379700 4.263923 3.667474 4.342980 19 C 10.374106 8.959100 8.918844 8.913629 9.256488 20 C 7.385869 5.359513 5.276049 4.929758 5.473966 21 C 8.379095 6.405296 6.522867 6.142222 6.763224 22 C 9.258518 7.483771 7.588462 7.339783 7.878769 23 C 9.256336 7.670924 7.620072 7.537317 7.927669 24 C 8.367417 6.824732 6.587921 6.593408 6.867914 25 C 7.389820 5.626436 5.332759 5.231846 5.558186 26 C 3.299684 2.514486 1.523586 2.534743 2.994861 27 C 3.723709 3.582587 2.532686 3.619728 3.661339 28 C 4.385135 4.722756 3.806953 4.766763 4.653963 29 C 4.687406 5.081901 4.350867 5.121835 5.093164 30 C 4.351842 4.392865 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211565 6.628144 7.627441 33 H 1.081163 2.855967 3.585268 4.860604 5.904215 34 H 4.396473 2.661600 1.921875 2.470297 3.062321 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125447 5.740519 5.870938 4.948540 5.668880 37 H 8.624886 6.561728 6.816838 6.309123 7.040363 38 H 10.098208 8.346778 8.551316 8.271059 8.857060 39 H 8.614525 7.279936 6.928153 7.069167 7.210634 40 H 6.836698 5.136352 4.614105 4.607228 4.787252 41 H 4.017991 3.823911 2.724596 3.859939 3.813280 42 H 5.519591 6.129900 5.434732 6.172668 6.057267 43 H 4.997288 5.073672 4.697669 5.095516 5.347460 44 H 2.719162 1.091206 2.188448 2.810278 4.221221 45 H 3.299675 1.091393 2.176355 2.732481 4.175700 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719461 3.025745 2.501359 3.715892 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541121 4.942197 3.762441 2.451183 2.423804 25 C 4.158042 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240637 5.749266 10.281199 6.755863 27 C 4.868284 7.230036 6.544862 10.512409 7.360061 28 C 6.122626 8.522814 7.897536 11.846701 8.739651 29 C 6.573671 8.983915 8.545677 12.898012 9.538871 30 C 5.869155 8.214591 7.958937 12.719728 9.088211 31 C 4.527862 6.852909 6.606897 11.480074 7.760463 32 H 6.767809 7.946088 7.060198 8.903319 7.156333 33 H 5.721308 7.616513 7.214015 11.287428 8.078917 34 H 2.423587 4.171094 3.155875 7.093492 3.768808 35 H 2.118874 4.261834 4.330350 9.796806 5.699570 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825940 2.737591 2.728295 4.581548 2.162636 38 H 6.862963 5.066171 4.646267 2.673935 3.406736 39 H 6.183325 5.881605 4.632052 2.674487 3.407296 40 H 3.779757 4.033547 2.685833 4.591099 2.151776 41 H 4.885064 7.125893 6.264944 9.746826 6.893310 42 H 7.638031 10.050811 9.622252 13.915459 10.609268 43 H 6.515007 8.776601 8.662069 13.615023 9.866115 44 H 3.376876 5.133302 5.001507 9.872600 6.121862 45 H 2.554100 3.920875 3.531976 8.118940 4.475584 46 H 2.763860 4.791780 4.182570 8.565578 5.078208 47 H 2.689353 4.480411 4.393037 9.430178 5.579028 48 H 3.434340 5.703708 5.399253 10.233852 6.521424 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030034 9.070245 9.022083 7.912762 6.702742 27 C 8.693411 9.600032 9.352070 8.129145 7.045226 28 C 10.076173 10.982945 10.710593 9.465845 8.406514 29 C 10.839112 11.845533 11.699426 10.509336 9.368657 30 C 10.323062 11.429500 11.446305 10.350886 9.121102 31 C 8.969695 10.100037 10.178336 9.135333 7.873684 32 H 7.939353 8.388100 8.110531 7.339007 6.830693 33 H 9.098586 10.063104 10.119256 9.214203 8.156436 34 H 5.101209 5.995514 5.840258 4.722355 3.528243 35 H 6.800785 8.069975 8.397439 7.540845 6.166310 36 H 2.928303 4.248918 5.272141 5.287031 4.290760 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244286 9.036254 8.657042 7.382049 6.399453 42 H 11.916406 12.911778 12.736757 11.526092 10.407410 43 H 11.054609 12.213249 12.313015 11.263449 10.001028 44 H 7.088663 8.245755 8.555144 7.777020 6.541173 45 H 5.419205 6.517918 6.812297 6.091321 4.901672 46 H 6.433302 7.420288 7.299590 6.144516 4.914675 47 H 6.774077 7.930411 8.086430 7.124056 5.812613 48 H 7.826023 8.928290 8.927721 7.816123 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600728 6.418578 7.181765 7.195445 33 H 3.147789 3.670843 4.079440 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053541 4.100475 36 H 7.294825 8.306288 9.593965 10.024512 9.210503 37 H 8.335455 9.140067 10.509858 11.159177 10.518671 38 H 10.049654 10.625009 12.010132 12.843340 12.381199 39 H 8.134275 8.165556 9.447867 10.583826 10.567436 40 H 5.881507 6.107380 7.446210 8.457421 8.301884 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651477 4.732556 5.438117 5.221128 47 H 4.004045 4.723082 5.635244 5.956359 5.402244 48 H 2.662850 3.187451 3.923815 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025308 4.971964 0.000000 35 H 2.829409 7.117599 4.766679 3.474744 0.000000 36 H 7.850810 8.751260 8.539583 5.213685 5.205116 37 H 9.141887 8.402509 9.278323 5.631256 6.814855 38 H 11.035675 9.148305 10.905933 7.020147 8.938923 39 H 9.429380 7.385250 9.487227 5.010289 8.078607 40 H 7.113881 6.458793 7.565507 2.740245 5.624279 41 H 3.368889 5.262722 4.234596 3.170632 4.520336 42 H 3.389604 7.961747 4.837075 6.929716 6.060440 43 H 2.135748 7.984878 4.096721 6.552637 4.572603 44 H 2.806358 5.153964 2.677122 3.641732 2.557115 45 H 4.104363 4.598883 3.786520 2.554960 3.024761 46 H 4.246115 7.405609 6.244751 2.639687 3.062175 47 H 4.424438 8.587073 6.821999 3.871230 2.512315 48 H 3.062604 7.870490 5.725149 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305501 0.000000 38 H 4.707973 2.456689 0.000000 39 H 6.301605 4.959075 4.305455 0.000000 40 H 4.763414 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801804 10.082999 7.316523 5.416469 42 H 11.087517 12.242308 13.914888 11.559065 9.476015 43 H 9.723340 11.167025 13.133719 11.532218 9.223546 44 H 6.023979 7.103678 9.055096 8.290408 6.096598 45 H 4.826030 5.525776 7.338609 6.660695 4.587134 46 H 5.803186 6.868359 8.444986 6.372327 4.036974 47 H 5.371113 6.958266 8.858603 7.544026 5.157541 48 H 6.700437 8.105767 9.917410 8.081614 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490529 6.393294 6.056413 4.762141 4.403924 47 H 4.891524 6.870337 5.982153 4.904013 4.822616 48 H 3.550589 5.129146 4.542115 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616854250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000053 -0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2650 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000027 0.000000587 0.000000269 2 9 0.000000324 0.000001030 0.000000634 3 9 -0.000000300 0.000000494 -0.000000043 4 8 -0.000000088 -0.000000030 -0.000000113 5 7 0.000000667 -0.000000030 0.000000381 6 7 0.000000628 -0.000000527 0.000000332 7 7 0.000000908 -0.000000388 0.000000471 8 7 -0.000000092 -0.000000019 -0.000000044 9 7 -0.000000432 -0.000002048 -0.000001099 10 6 0.000000789 -0.000000754 0.000000379 11 6 0.000000720 -0.000000124 0.000000536 12 6 0.000000486 0.000000147 0.000000376 13 6 0.000000094 0.000000386 0.000000202 14 6 -0.000000160 0.000000461 0.000000064 15 6 -0.000000533 0.000000822 -0.000000116 16 6 -0.000000170 0.000000476 0.000000098 17 6 -0.000000019 0.000000214 -0.000000004 18 6 -0.000000169 -0.000000175 -0.000000169 19 6 -0.000000529 -0.000001608 -0.000001052 20 6 -0.000000206 -0.000000537 -0.000000431 21 6 -0.000000085 -0.000000707 -0.000000373 22 6 -0.000000105 -0.000001167 -0.000000566 23 6 -0.000000261 -0.000001361 -0.000000730 24 6 -0.000000439 -0.000001095 -0.000000654 25 6 -0.000000407 -0.000000719 -0.000000539 26 6 0.000000020 0.000000543 0.000000235 27 6 -0.000000094 0.000000421 0.000000035 28 6 -0.000000205 0.000000670 0.000000121 29 6 -0.000000008 0.000000959 0.000000364 30 6 0.000000156 0.000001112 0.000000531 31 6 0.000000105 0.000000959 0.000000454 32 1 0.000000881 -0.000001002 0.000000278 33 1 0.000000840 0.000000248 0.000000702 34 1 -0.000000208 -0.000000091 -0.000000126 35 1 -0.000000024 0.000000884 0.000000314 36 1 -0.000000047 0.000000104 0.000000001 37 1 0.000000014 -0.000000606 -0.000000180 38 1 -0.000000093 -0.000001276 -0.000000546 39 1 -0.000000584 -0.000001261 -0.000000920 40 1 -0.000000446 -0.000000584 -0.000000568 41 1 -0.000000253 0.000000168 -0.000000116 42 1 -0.000000045 0.000001140 0.000000417 43 1 0.000000247 0.000001388 0.000000714 44 1 0.000000579 0.000000432 0.000000587 45 1 0.000000441 -0.000000001 0.000000348 46 1 -0.000000655 0.000000534 -0.000000288 47 1 -0.000000661 0.000000971 -0.000000122 48 1 -0.000000552 0.000000963 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000592 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 0.000000035 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= 3.18D-11 DEPred=-1.38D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00299 0.00323 0.00414 0.00667 Eigenvalues --- 0.00808 0.00957 0.01121 0.01386 0.01634 Eigenvalues --- 0.01806 0.01922 0.02048 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02421 Eigenvalues --- 0.02498 0.02526 0.03248 0.04649 0.04679 Eigenvalues --- 0.04926 0.05132 0.05454 0.05553 0.05595 Eigenvalues --- 0.05785 0.05942 0.06733 0.06878 0.07270 Eigenvalues --- 0.07444 0.08562 0.08601 0.09805 0.12738 Eigenvalues --- 0.15020 0.15571 0.15767 0.15846 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16077 0.16159 0.16851 0.18293 Eigenvalues --- 0.18993 0.19399 0.20742 0.22011 0.22115 Eigenvalues --- 0.22389 0.22913 0.23282 0.23400 0.23989 Eigenvalues --- 0.24426 0.24693 0.24868 0.24915 0.25011 Eigenvalues --- 0.25127 0.25324 0.25805 0.26022 0.27478 Eigenvalues --- 0.27786 0.29507 0.29807 0.30674 0.31431 Eigenvalues --- 0.32859 0.33629 0.34453 0.34508 0.34546 Eigenvalues --- 0.34666 0.34711 0.34816 0.35334 0.35414 Eigenvalues --- 0.35419 0.35474 0.35492 0.35495 0.35650 Eigenvalues --- 0.35774 0.35930 0.35983 0.36572 0.36866 Eigenvalues --- 0.40300 0.40350 0.41013 0.41928 0.42445 Eigenvalues --- 0.42998 0.44502 0.45513 0.45977 0.46740 Eigenvalues --- 0.46864 0.46957 0.47567 0.47812 0.48106 Eigenvalues --- 0.48505 0.48967 0.49304 0.51215 0.52064 Eigenvalues --- 0.52611 0.53980 0.54476 0.56557 0.59611 Eigenvalues --- 0.62869 0.68212 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.86560135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75815060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.300792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976556 6.695309 2 9 0 -1.994933 10.815064 2.800227 3 9 0 2.386822 9.360400 -0.036208 4 8 0 1.081050 8.426433 4.479429 5 7 0 1.111861 11.203958 5.090585 6 7 0 2.122269 10.931493 5.941112 7 7 0 2.691570 12.622687 4.552994 8 7 0 -0.489684 7.380881 6.490442 9 7 0 3.765478 4.212458 11.970505 10 6 0 3.042664 11.807035 5.579357 11 6 0 1.468306 12.209225 4.271949 12 6 0 -0.110365 10.433915 5.116124 13 6 0 -0.055273 9.193682 4.184159 14 6 0 -1.352874 8.342783 4.378979 15 6 0 -1.366035 7.118862 3.456114 16 6 0 -1.475979 7.894157 5.808424 17 6 0 -2.183958 7.277349 8.050470 18 6 0 -0.864673 7.031825 7.769174 19 6 0 2.980414 4.692536 11.260193 20 6 0 0.122898 6.437262 8.679398 21 6 0 -0.115378 6.360375 10.059263 22 6 0 0.815463 5.786746 10.908717 23 6 0 2.015186 5.282241 10.387341 24 6 0 2.268719 5.360284 9.011660 25 6 0 1.328097 5.933276 8.170920 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185279 9.289557 1.978182 28 6 0 1.299769 9.720087 0.665686 29 6 0 0.335902 10.505870 0.054366 30 6 0 -0.782586 10.869133 0.796868 31 6 0 -0.895173 10.438612 2.108431 32 1 0 3.999942 11.861959 6.080461 33 1 0 0.813902 12.605649 3.508066 34 1 0 0.898239 7.980069 5.329393 35 1 0 -2.211523 8.977199 4.142404 36 1 0 -2.733956 7.069982 8.957257 37 1 0 -1.029275 6.767059 10.479600 38 1 0 0.623741 5.734229 11.974964 39 1 0 3.197128 4.969675 8.608946 40 1 0 1.518972 5.987409 7.104994 41 1 0 1.958260 8.675600 2.423278 42 1 0 0.459442 10.823624 -0.974781 43 1 0 -1.569422 11.481989 0.371143 44 1 0 -0.941491 11.084453 4.839069 45 1 0 -0.251446 10.109604 6.148625 46 1 0 -0.485084 6.498891 3.638105 47 1 0 -2.260441 6.516995 3.635716 48 1 0 -1.365584 7.427193 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441306 3.879324 5.595376 2.844136 0.000000 6 N 5.930891 5.179776 6.186006 3.081555 1.348539 7 N 7.626725 5.320057 5.638808 4.495301 2.190268 8 N 2.553706 5.260901 7.402023 2.757637 4.374982 9 N 9.342829 12.683483 13.136329 9.004441 10.161498 10 C 7.211359 5.838233 6.160415 4.060325 2.081009 11 C 6.590731 4.012939 5.245921 3.808218 1.344537 12 C 4.083920 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874925 2.437432 3.842867 15 C 3.712553 3.806259 5.595064 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333736 9.519743 4.973230 5.919595 18 C 2.540648 6.346717 8.770317 4.068562 5.337436 19 C 8.183197 11.567647 12.237237 7.970466 9.162651 20 C 3.979691 7.629877 9.467411 4.744955 6.048060 21 C 4.695275 8.721846 10.824957 6.069151 7.046572 22 C 6.069271 9.946353 11.620308 6.955159 7.955169 23 C 6.759253 10.210656 11.199101 6.757365 7.996147 24 C 6.292593 9.301358 9.893371 5.599370 7.131737 25 C 4.977815 7.982402 8.956731 4.461387 6.108626 26 C 5.260832 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648034 3.654774 28 C 7.588152 4.075574 1.343024 4.033114 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922374 2.342254 3.607692 4.795954 4.705002 31 C 5.602070 1.352690 4.066142 3.684555 3.675212 32 H 7.998597 6.913354 6.802469 4.783939 3.123112 33 H 6.772236 3.405406 5.056441 4.298925 2.134920 34 H 4.097112 4.775387 5.736800 0.977293 3.239772 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244365 10.599567 6.036985 6.843335 37 H 4.419136 8.734507 11.356820 6.573359 7.301508 38 H 6.765953 10.809632 12.669878 7.977477 8.806297 39 H 7.118199 9.739984 9.730044 5.786180 7.456104 40 H 4.921980 7.361033 7.945250 3.610292 5.606779 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112198 43 H 7.364056 2.554662 4.507654 5.765366 5.435045 44 H 4.146942 2.310669 6.149663 3.359328 2.072148 45 H 3.494181 3.840468 6.765643 2.719343 2.043445 46 H 4.204449 4.648767 5.471440 2.622217 5.176639 47 H 3.462239 4.386563 6.570010 3.939971 5.954552 48 H 4.608824 3.468108 4.877589 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430444 0.000000 9 N 9.176008 11.265198 7.627345 0.000000 10 C 1.320821 1.357194 5.735713 9.952227 0.000000 11 C 2.201448 1.321481 5.662891 11.335477 2.085588 12 C 2.431634 3.599816 3.369517 10.035497 3.470106 13 C 3.293715 4.408997 2.965451 10.001895 4.286421 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734076 6.925272 3.169194 10.357338 6.776707 16 C 4.710669 6.426785 1.304369 8.888139 5.981741 17 C 6.028744 8.035904 2.305422 7.756031 7.344524 18 C 5.241282 7.365352 1.377538 6.858448 6.547153 19 C 8.243398 10.390248 6.482229 1.162473 9.104497 20 C 5.629725 7.866688 2.461138 5.389761 6.853449 21 C 6.546858 8.798552 3.730686 4.829849 7.727153 22 C 7.270025 9.520772 4.875021 3.508328 8.343045 23 C 7.189886 9.401024 5.085714 2.591209 8.169784 24 C 6.363024 8.532350 4.248310 3.508925 7.344405 25 C 5.530364 7.726362 2.867733 4.831033 6.645073 26 C 4.018417 4.363597 4.421632 11.335527 4.647806 27 C 4.390754 4.473066 5.177745 11.501342 4.770329 28 C 5.474863 5.047114 6.527006 12.814546 5.615799 29 C 6.166526 5.501612 7.202098 13.905516 6.288491 30 C 5.908072 5.408622 6.683598 13.778474 6.195514 31 C 4.902788 4.859094 5.358746 12.559743 5.424617 32 H 2.100200 2.150279 6.356484 9.657249 1.081898 33 H 3.230222 2.148906 6.155656 12.278856 3.145697 34 H 3.253206 5.037136 1.906146 8.155999 4.393940 35 H 5.082949 6.123601 3.320579 10.941044 6.138346 36 H 6.898647 8.925604 3.349417 7.712830 8.198734 37 H 6.919004 9.124567 4.072016 5.633688 8.123696 38 H 8.103363 10.335009 5.833623 3.490891 9.145160 39 H 6.619360 8.676113 4.888206 3.492345 7.480091 40 H 5.114934 7.205179 2.520742 5.645390 6.206227 41 H 4.182237 4.544549 4.920421 10.692764 4.576314 42 H 7.113804 6.226983 8.275438 14.906972 7.113147 43 H 6.704938 6.078250 7.445183 14.691917 6.964373 44 H 3.259528 3.955646 4.080148 10.965274 4.116266 45 H 2.520533 4.186045 2.760348 9.209033 3.749201 46 H 5.634722 6.959097 2.985591 9.629327 6.662572 47 H 6.634063 7.914751 3.468623 10.539986 7.738552 48 H 6.076985 6.932218 4.175831 11.318490 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563890 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669246 4.379711 4.263928 3.667474 4.342974 19 C 10.374133 8.959125 8.918854 8.913629 9.256475 20 C 7.385885 5.359531 5.276056 4.929758 5.473956 21 C 8.379147 6.405340 6.522889 6.142228 6.763211 22 C 9.258571 7.483814 7.588483 7.339788 7.878754 23 C 9.256361 7.670948 7.620081 7.537317 7.927657 24 C 8.367407 6.824732 6.587916 6.593403 6.867905 25 C 7.389802 5.626429 5.332750 5.231839 5.558179 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723699 3.582587 2.532686 3.619728 3.661339 28 C 4.385128 4.722756 3.806953 4.766762 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585259 4.860601 5.904207 34 H 4.396467 2.661602 1.921874 2.470295 3.062317 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125450 5.740521 5.870938 4.948539 5.668878 37 H 8.624964 6.561791 6.816873 6.309136 7.040350 38 H 10.098282 8.346834 8.551345 8.271066 8.857043 39 H 8.614491 7.279920 6.928137 7.069158 7.210627 40 H 6.836644 5.136317 4.614077 4.607216 4.787252 41 H 4.017977 3.823911 2.724596 3.859940 3.813281 42 H 5.519590 6.129900 5.434732 6.172667 6.057265 43 H 4.997295 5.073673 4.697669 5.095514 5.347457 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068394 4.220115 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511155 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281207 6.755868 27 C 4.868284 7.230037 6.544864 10.512414 7.360064 28 C 6.122626 8.522814 7.897537 11.846704 8.739653 29 C 6.573670 8.983915 8.545679 12.898017 9.538874 30 C 5.869154 8.214591 7.958939 12.719736 9.088216 31 C 4.527862 6.852910 6.606900 11.480083 7.760469 32 H 6.767804 7.946081 7.060200 8.903353 7.156346 33 H 5.721308 7.616520 7.214026 11.287453 8.078933 34 H 2.423584 4.171093 3.155876 7.093498 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699571 36 H 3.489545 1.080631 2.215225 6.603770 2.939245 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033555 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638030 10.050811 9.622254 13.915464 10.609270 43 H 6.515006 8.776601 8.662072 13.615032 9.866120 44 H 3.376879 5.133309 5.001520 9.872627 6.121882 45 H 2.554099 3.920878 3.531989 8.118970 4.475606 46 H 2.763860 4.791778 4.182563 8.565560 5.078196 47 H 2.689353 4.480407 4.393028 9.430157 5.579014 48 H 3.434340 5.703706 5.399248 10.233838 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030055 9.070265 9.022090 7.912755 6.702731 27 C 8.693428 9.600048 9.352074 8.129135 7.045213 28 C 10.076189 10.982960 10.710596 9.465834 8.406502 29 C 10.839130 11.845550 11.699430 10.509326 9.368645 30 C 10.323082 11.429520 11.446312 10.350878 9.121092 31 C 8.969717 10.100058 10.178344 9.135326 7.873675 32 H 7.939406 8.388158 8.110559 7.338994 6.830671 33 H 9.098637 10.063155 10.119279 9.214192 8.156419 34 H 5.101225 5.995530 5.840264 4.722348 3.528231 35 H 6.800795 8.069983 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036268 8.657045 7.382037 6.399440 42 H 11.916423 12.911794 12.736761 11.526082 10.407397 43 H 11.054630 12.213270 12.313023 11.263442 10.001018 44 H 7.088709 8.245800 8.555170 7.777022 6.541169 45 H 5.419255 6.517966 6.812325 6.091325 4.901668 46 H 6.433284 7.420268 7.299573 6.144505 4.914668 47 H 6.774052 7.930385 8.086411 7.124047 5.812608 48 H 7.826012 8.928278 8.927709 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617316 5.600738 6.418593 7.181781 7.195459 33 H 3.147776 3.670822 4.079419 4.070086 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210502 37 H 8.335488 9.140096 10.509887 11.159208 10.518705 38 H 10.049682 10.625033 12.010155 12.843366 12.381228 39 H 8.134257 8.165534 9.447844 10.583804 10.567417 40 H 5.881479 6.107351 7.446181 8.457393 8.301858 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929692 4.985968 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321366 3.651476 4.732555 5.438114 5.221125 47 H 4.004045 4.723083 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025310 4.971955 0.000000 35 H 2.829409 7.117599 4.766680 3.474742 0.000000 36 H 7.850810 8.751251 8.539590 5.213684 5.205115 37 H 9.141922 8.402587 9.278401 5.631282 6.814872 38 H 11.035705 9.148387 10.906004 7.020168 8.938935 39 H 9.429363 7.385210 9.487194 5.010273 8.078598 40 H 7.113856 6.458732 7.565455 2.740212 5.624267 41 H 3.368889 5.262731 4.234572 3.170632 4.520337 42 H 3.389604 7.961766 4.837062 6.929716 6.060440 43 H 2.135748 7.984893 4.096723 6.552636 4.572601 44 H 2.806357 5.153963 2.677128 3.641734 2.557116 45 H 4.104363 4.598880 3.786524 2.554963 3.024758 46 H 4.246113 7.405610 6.244739 2.639683 3.062175 47 H 4.424436 8.587073 6.821993 3.871226 2.512315 48 H 3.062602 7.870494 5.725139 3.737172 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305477 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801830 10.083020 7.316499 5.416439 42 H 11.087516 12.242338 13.914914 11.559043 9.475988 43 H 9.723339 11.167060 13.133749 11.532200 9.223521 44 H 6.023984 7.103744 9.055155 8.290395 6.096569 45 H 4.826031 5.525846 7.338670 6.660684 4.587103 46 H 5.803184 6.868341 8.444964 6.372319 4.036976 47 H 5.371109 6.958236 8.858571 7.544023 5.157550 48 H 6.700435 8.105759 9.917396 8.081604 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490530 6.393291 6.056410 4.762142 4.403923 47 H 4.891525 6.870335 5.982149 4.904015 4.822614 48 H 3.550591 5.129143 4.542111 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612870669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000052 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2867 33. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000138 0.000000544 0.000000155 2 9 0.000000347 0.000001055 0.000000607 3 9 -0.000000313 0.000000508 -0.000000041 4 8 -0.000000061 0.000000036 -0.000000208 5 7 0.000000479 -0.000000230 0.000000423 6 7 0.000000752 -0.000000523 0.000000403 7 7 0.000000892 -0.000000534 0.000000617 8 7 -0.000000193 0.000000054 -0.000000276 9 7 -0.000000409 -0.000002040 -0.000001072 10 6 0.000000768 -0.000000587 0.000000156 11 6 0.000001000 0.000000131 0.000000596 12 6 0.000000443 0.000000074 0.000000348 13 6 -0.000000018 0.000000371 0.000000122 14 6 -0.000000151 0.000000631 0.000000245 15 6 -0.000000542 0.000000777 -0.000000055 16 6 -0.000000338 0.000000394 -0.000000090 17 6 -0.000000097 0.000000162 -0.000000096 18 6 -0.000000181 -0.000000194 0.000000133 19 6 -0.000000464 -0.000001674 -0.000001013 20 6 -0.000000213 -0.000000500 -0.000000343 21 6 -0.000000077 -0.000000760 -0.000000325 22 6 -0.000000070 -0.000001112 -0.000000576 23 6 -0.000000388 -0.000001279 -0.000000734 24 6 -0.000000473 -0.000001156 -0.000000734 25 6 -0.000000294 -0.000000795 -0.000000523 26 6 0.000000028 0.000000574 0.000000223 27 6 -0.000000108 0.000000406 0.000000041 28 6 -0.000000139 0.000000611 0.000000143 29 6 -0.000000015 0.000001009 0.000000355 30 6 0.000000129 0.000001118 0.000000564 31 6 0.000000070 0.000000955 0.000000446 32 1 0.000000849 -0.000001027 0.000000256 33 1 0.000000768 0.000000244 0.000000689 34 1 -0.000000134 -0.000000199 -0.000000016 35 1 0.000000026 0.000000858 0.000000328 36 1 -0.000000004 0.000000113 0.000000059 37 1 0.000000041 -0.000000544 -0.000000200 38 1 -0.000000061 -0.000001235 -0.000000561 39 1 -0.000000612 -0.000001274 -0.000000904 40 1 -0.000000486 -0.000000598 -0.000000619 41 1 -0.000000246 0.000000148 -0.000000119 42 1 -0.000000033 0.000001142 0.000000401 43 1 0.000000253 0.000001392 0.000000720 44 1 0.000000551 0.000000437 0.000000570 45 1 0.000000463 0.000000047 0.000000378 46 1 -0.000000663 0.000000528 -0.000000300 47 1 -0.000000659 0.000000960 -0.000000134 48 1 -0.000000554 0.000000984 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000595 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 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= 1.73D-11 DEPred=-1.30D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00180 0.00292 0.00323 0.00411 0.00656 Eigenvalues --- 0.00813 0.00958 0.01130 0.01384 0.01634 Eigenvalues --- 0.01807 0.01923 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02422 Eigenvalues --- 0.02498 0.02533 0.03250 0.04649 0.04678 Eigenvalues --- 0.04957 0.05132 0.05454 0.05553 0.05595 Eigenvalues --- 0.05814 0.05958 0.06734 0.06874 0.07274 Eigenvalues --- 0.07442 0.08566 0.08602 0.09824 0.12736 Eigenvalues --- 0.14989 0.15571 0.15769 0.15852 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16078 0.16159 0.16840 0.18346 Eigenvalues --- 0.18971 0.19413 0.20714 0.22020 0.22199 Eigenvalues --- 0.22476 0.22914 0.23266 0.23398 0.23986 Eigenvalues --- 0.24441 0.24701 0.24868 0.24920 0.25012 Eigenvalues --- 0.25128 0.25322 0.25804 0.26045 0.27443 Eigenvalues --- 0.27774 0.29507 0.29794 0.30653 0.31441 Eigenvalues --- 0.32832 0.33625 0.34455 0.34508 0.34546 Eigenvalues --- 0.34678 0.34709 0.34818 0.35335 0.35412 Eigenvalues --- 0.35419 0.35473 0.35492 0.35495 0.35648 Eigenvalues --- 0.35770 0.35935 0.35982 0.36582 0.36868 Eigenvalues --- 0.40309 0.40361 0.41004 0.41925 0.42451 Eigenvalues --- 0.42994 0.44520 0.45511 0.46043 0.46759 Eigenvalues --- 0.46849 0.46957 0.47566 0.47809 0.48108 Eigenvalues --- 0.48513 0.48938 0.49295 0.51322 0.52045 Eigenvalues --- 0.52615 0.53981 0.54476 0.56548 0.59580 Eigenvalues --- 0.62857 0.68238 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.79101994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79570231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 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0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.499062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976539 6.695298 2 9 0 -1.994932 10.815064 2.800231 3 9 0 2.386830 9.360418 -0.036203 4 8 0 1.081050 8.426424 4.479424 5 7 0 1.111856 11.203951 5.090592 6 7 0 2.122272 10.931478 5.941108 7 7 0 2.691553 12.622697 4.553011 8 7 0 -0.489686 7.380870 6.490434 9 7 0 3.765481 4.212478 11.970510 10 6 0 3.042659 11.807031 5.579359 11 6 0 1.468289 12.209232 4.271969 12 6 0 -0.110367 10.433902 5.116130 13 6 0 -0.055273 9.193674 4.184158 14 6 0 -1.352874 8.342773 4.378972 15 6 0 -1.366033 7.118856 3.456102 16 6 0 -1.475981 7.894142 5.808415 17 6 0 -2.183960 7.277337 8.050462 18 6 0 -0.864674 7.031817 7.769167 19 6 0 2.980416 4.692552 11.260196 20 6 0 0.122898 6.437260 8.679394 21 6 0 -0.115356 6.360427 10.059266 22 6 0 0.815486 5.786803 10.908723 23 6 0 2.015187 5.282250 10.387342 24 6 0 2.268699 5.360242 9.011653 25 6 0 1.328077 5.933229 8.170911 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289562 1.978183 28 6 0 1.299776 9.720099 0.665691 29 6 0 0.335909 10.505887 0.054373 30 6 0 -0.782580 10.869145 0.796875 31 6 0 -0.895170 10.438615 2.108435 32 1 0 3.999941 11.861953 6.080456 33 1 0 0.813877 12.605664 3.508097 34 1 0 0.898239 7.980057 5.329388 35 1 0 -2.211523 8.977190 4.142398 36 1 0 -2.733957 7.069968 8.957250 37 1 0 -1.029234 6.767150 10.479604 38 1 0 0.623783 5.734328 11.974974 39 1 0 3.197091 4.969596 8.608937 40 1 0 1.518934 5.987323 7.104980 41 1 0 1.958262 8.675603 2.423278 42 1 0 0.459452 10.823647 -0.974772 43 1 0 -1.569416 11.482003 0.371152 44 1 0 -0.941496 11.084439 4.839079 45 1 0 -0.251446 10.109586 6.148629 46 1 0 -0.485083 6.498885 3.638093 47 1 0 -2.260440 6.516989 3.635699 48 1 0 -1.365580 7.427192 2.407759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792525 0.000000 5 N 5.441306 3.879319 5.595373 2.844139 0.000000 6 N 5.930897 5.179771 6.185990 3.081551 1.348539 7 N 7.626724 5.320048 5.638813 4.495313 2.190268 8 N 2.553705 5.260899 7.402023 2.757636 4.374979 9 N 9.342828 12.683474 13.136328 9.004436 10.161480 10 C 7.211363 5.838225 6.160403 4.060329 2.081009 11 C 6.590727 4.012931 5.245933 3.808232 1.344537 12 C 4.083918 3.010026 5.825366 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806262 5.595067 2.957218 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262277 17 C 1.713058 6.333733 9.519743 4.973229 5.919589 18 C 2.540648 6.346713 8.770317 4.068559 5.337427 19 C 8.183196 11.567638 12.237237 7.970462 9.162633 20 C 3.979691 7.629871 9.467411 4.744952 6.048047 21 C 4.695276 8.721822 10.824942 6.069132 7.046523 22 C 6.069272 9.946331 11.620295 6.955142 7.955122 23 C 6.759252 10.210648 11.199101 6.757361 7.996130 24 C 6.292591 9.301365 9.893385 5.599382 7.131756 25 C 4.977812 7.982412 8.956747 4.461403 6.108651 26 C 5.260832 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670854 29 C 7.835309 3.614989 2.350868 4.945753 5.143237 30 C 6.922374 2.342254 3.607692 4.795954 4.704996 31 C 5.602070 1.352690 4.066142 3.684555 3.675207 32 H 7.998604 6.913346 6.802450 4.783940 3.123112 33 H 6.772227 3.405398 5.056468 4.298943 2.134920 34 H 4.097114 4.775389 5.736800 0.977293 3.239775 35 H 2.843510 2.286068 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419137 8.734469 11.356792 6.573328 7.301432 38 H 6.765954 10.809600 12.669856 7.977452 8.806231 39 H 7.118196 9.740003 9.730071 5.786205 7.456147 40 H 4.921976 7.361059 7.945282 3.610332 5.606842 41 H 6.555324 4.510779 2.588762 2.249295 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112193 43 H 7.364056 2.554662 4.507654 5.765365 5.435039 44 H 4.146935 2.310669 6.149665 3.359328 2.072148 45 H 3.494181 3.840470 6.765641 2.719342 2.043446 46 H 4.204449 4.648770 5.471445 2.622217 5.176641 47 H 3.462241 4.386565 6.570013 3.939971 5.954553 48 H 4.608825 3.468111 4.877591 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430446 0.000000 9 N 9.175990 11.265185 7.627344 0.000000 10 C 1.320821 1.357194 5.735715 9.952212 0.000000 11 C 2.201448 1.321481 5.662891 11.335462 2.085588 12 C 2.431635 3.599816 3.369510 10.035479 3.470107 13 C 3.293711 4.409002 2.965448 10.001887 4.286421 14 C 4.606333 5.891131 2.475606 10.044319 5.723873 15 C 5.734074 6.925278 3.169197 10.357346 6.776708 16 C 4.710673 6.426788 1.304369 8.888138 5.981745 17 C 6.028744 8.035898 2.305422 7.756029 7.344524 18 C 5.241279 7.365347 1.377538 6.858447 6.547151 19 C 8.243380 10.390235 6.482229 1.162473 9.104483 20 C 5.629716 7.866679 2.461138 5.389760 6.853441 21 C 6.546809 8.798500 3.730681 4.829848 7.727103 22 C 7.269977 9.520722 4.875018 3.508327 8.342995 23 C 7.189870 9.401013 5.085713 2.591209 8.169771 24 C 6.363047 8.532382 4.248314 3.508925 7.344437 25 C 5.530394 7.726399 2.867739 4.831033 6.645110 26 C 4.018408 4.363598 4.421630 11.335522 4.647800 27 C 4.390741 4.473072 5.177744 11.501339 4.770321 28 C 5.474848 5.047115 6.527006 12.814544 5.615787 29 C 6.166511 5.501607 7.202098 13.905512 6.288476 30 C 5.908061 5.408614 6.683597 13.778468 6.195502 31 C 4.902779 4.859088 5.358744 12.559736 5.424608 32 H 2.100200 2.150279 6.356487 9.657234 1.081898 33 H 3.230222 2.148906 6.155655 12.278842 3.145697 34 H 3.253205 5.037146 1.906145 8.155994 4.393945 35 H 5.082950 6.123600 3.320578 10.941042 6.138346 36 H 6.898647 8.925597 3.349417 7.712826 8.198733 37 H 6.918928 9.124482 4.072006 5.633689 8.123615 38 H 8.103295 10.334933 5.833617 3.490891 9.145085 39 H 6.619410 8.676178 4.888212 3.492344 7.480155 40 H 5.115006 7.205259 2.520753 5.645390 6.206308 41 H 4.182224 4.544560 4.920421 10.692762 4.576309 42 H 7.113789 6.226976 8.275438 14.906968 7.113131 43 H 6.704927 6.078238 7.445182 14.691910 6.964359 44 H 3.259530 3.955643 4.080138 10.965254 4.116266 45 H 2.520538 4.186044 2.760340 9.209011 3.749203 46 H 5.634719 6.959107 2.985594 9.629337 6.662575 47 H 6.634063 7.914756 3.468627 10.539999 7.738554 48 H 6.076980 6.932222 4.175832 11.318497 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379725 1.552344 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965559 2.519009 1.503240 2.479220 17 C 7.206908 4.782677 4.811649 3.912250 4.669290 18 C 6.669238 4.379699 4.263923 3.667474 4.342979 19 C 10.374119 8.959107 8.918847 8.913628 9.256482 20 C 7.385874 5.359516 5.276050 4.929758 5.473963 21 C 8.379097 6.405296 6.522867 6.142222 6.763223 22 C 9.258523 7.483774 7.588462 7.339783 7.878766 23 C 9.256347 7.670930 7.620074 7.537317 7.927664 24 C 8.367433 6.824741 6.587925 6.593407 6.867907 25 C 7.389833 5.626444 5.332763 5.231845 5.558180 26 C 3.299685 2.514486 1.523586 2.534744 2.994861 27 C 3.723710 3.582587 2.532686 3.619729 3.661341 28 C 4.385136 4.722756 3.806953 4.766763 4.653965 29 C 4.687407 5.081901 4.350867 5.121836 5.093166 30 C 4.351842 4.392865 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613685 32 H 3.130573 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585269 4.860604 5.904217 34 H 4.396477 2.661601 1.921875 2.470296 3.062319 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624883 6.561725 6.816836 6.309123 7.040363 38 H 10.098211 8.346779 8.551316 8.271059 8.857058 39 H 8.614545 7.279947 6.928158 7.069166 7.210626 40 H 6.836715 5.136362 4.614110 4.607228 4.787245 41 H 4.017993 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172668 6.057269 43 H 4.997288 5.073673 4.697669 5.095515 5.347460 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175700 46 H 6.068404 4.220115 2.782951 2.168384 1.092501 47 H 6.834464 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541121 4.942197 3.762441 2.451183 2.423804 25 C 4.158042 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749266 10.281201 6.755863 27 C 4.868285 7.230036 6.544862 10.512410 7.360062 28 C 6.122626 8.522813 7.897536 11.846701 8.739651 29 C 6.573671 8.983914 8.545677 12.898013 9.538872 30 C 5.869154 8.214589 7.958937 12.719730 9.088212 31 C 4.527862 6.852908 6.606897 11.480076 7.760464 32 H 6.767810 7.946084 7.060201 8.903339 7.156341 33 H 5.721307 7.616507 7.214016 11.287439 8.078921 34 H 2.423586 4.171092 3.155874 7.093493 3.768808 35 H 2.118874 4.261834 4.330350 9.796807 5.699570 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825940 2.737592 2.728296 4.581548 2.162636 38 H 6.862963 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881605 4.632052 2.674487 3.407296 40 H 3.779756 4.033547 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746826 6.893310 42 H 7.638031 10.050810 9.622252 13.915460 10.609268 43 H 6.515006 8.776599 8.662069 13.615025 9.866116 44 H 3.376874 5.133296 5.001506 9.872607 6.121864 45 H 2.554099 3.920869 3.531975 8.118948 4.475587 46 H 2.763860 4.791782 4.182569 8.565570 5.078204 47 H 2.689353 4.480415 4.393036 9.430170 5.579025 48 H 3.434340 5.703710 5.399252 10.233845 6.521422 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030034 9.070246 9.022084 7.912765 6.702745 27 C 8.693410 9.600031 9.352071 8.129148 7.045228 28 C 10.076172 10.982944 10.710593 9.465847 8.406516 29 C 10.839112 11.845533 11.699427 10.509339 9.368659 30 C 10.323062 11.429500 11.446307 10.350889 9.121104 31 C 8.969695 10.100038 10.178338 9.135336 7.873687 32 H 7.939357 8.388108 8.110548 7.339030 6.830712 33 H 9.098586 10.063108 10.119266 9.214216 8.156447 34 H 5.101208 5.995514 5.840259 4.722358 3.528246 35 H 6.800786 8.069976 8.397439 7.540846 6.166311 36 H 2.928303 4.248919 5.272141 5.287031 4.290760 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244285 9.036253 8.657043 7.382051 6.399456 42 H 11.916405 12.911777 12.736758 11.526094 10.407411 43 H 11.054609 12.213250 12.313016 11.263452 10.001030 44 H 7.088663 8.245757 8.555150 7.777028 6.541179 45 H 5.419206 6.517921 6.812304 6.091330 4.901681 46 H 6.433299 7.420283 7.299583 6.144508 4.914668 47 H 6.774076 7.930408 8.086424 7.124047 5.812605 48 H 7.826021 8.928287 8.927716 7.816117 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600726 6.418576 7.181763 7.195443 33 H 3.147791 3.670847 4.079443 4.070102 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335454 9.140065 10.509856 11.159175 10.518670 38 H 10.049654 10.625008 12.010130 12.843340 12.381200 39 H 8.134280 8.165560 9.447870 10.583829 10.567439 40 H 5.881511 6.107384 7.446213 8.457424 8.301887 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321368 3.651479 4.732559 5.438119 5.221130 47 H 4.004046 4.723084 5.635246 5.956360 5.402245 48 H 2.662851 3.187453 3.923817 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462580 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025313 4.971967 0.000000 35 H 2.829409 7.117599 4.766677 3.474744 0.000000 36 H 7.850808 8.751254 8.539574 5.213683 5.205116 37 H 9.141886 8.402506 9.278319 5.631254 6.814856 38 H 11.035675 9.148310 10.905934 7.020146 8.938924 39 H 9.429385 7.385281 9.487245 5.010293 8.078607 40 H 7.113885 6.458817 7.565521 2.740251 5.624279 41 H 3.368889 5.262721 4.234600 3.170632 4.520336 42 H 3.389604 7.961745 4.837077 6.929716 6.060440 43 H 2.135748 7.984876 4.096721 6.552637 4.572602 44 H 2.806358 5.153964 2.677120 3.641732 2.557114 45 H 4.104364 4.598883 3.786520 2.554960 3.024762 46 H 4.246116 7.405611 6.244754 2.639684 3.062176 47 H 4.424438 8.587074 6.822000 3.871228 2.512315 48 H 3.062605 7.870490 5.725151 3.737172 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305502 0.000000 38 H 4.707973 2.456689 0.000000 39 H 6.301604 4.959075 4.305455 0.000000 40 H 4.763414 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801802 10.082997 7.316527 5.416474 42 H 11.087516 12.242306 13.914887 11.559068 9.476018 43 H 9.723337 11.167024 13.133719 11.532222 9.223549 44 H 6.023971 7.103675 9.055097 8.290418 6.096607 45 H 4.826022 5.525773 7.338611 6.660707 4.587145 46 H 5.803189 6.868358 8.444982 6.372317 4.036965 47 H 5.371118 6.958267 8.858601 7.544015 5.157531 48 H 6.700440 8.105767 9.917407 8.081606 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393296 6.056414 4.762141 4.403923 47 H 4.891526 6.870338 5.982153 4.904012 4.822616 48 H 3.550591 5.129148 4.542115 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615572380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000047 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3103 757. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000565 0.000000326 2 9 0.000000311 0.000001037 0.000000640 3 9 -0.000000281 0.000000485 -0.000000061 4 8 -0.000000107 -0.000000044 -0.000000093 5 7 0.000000641 -0.000000001 0.000000358 6 7 0.000000580 -0.000000490 0.000000297 7 7 0.000000954 -0.000000348 0.000000436 8 7 -0.000000093 -0.000000023 -0.000000133 9 7 -0.000000497 -0.000002006 -0.000001158 10 6 0.000000844 -0.000000790 0.000000439 11 6 0.000000612 -0.000000220 0.000000567 12 6 0.000000499 0.000000181 0.000000357 13 6 0.000000132 0.000000425 0.000000176 14 6 -0.000000164 0.000000442 0.000000024 15 6 -0.000000520 0.000000835 -0.000000108 16 6 -0.000000046 0.000000432 0.000000245 17 6 -0.000000121 0.000000207 0.000000019 18 6 -0.000000163 -0.000000083 -0.000000319 19 6 -0.000000388 -0.000001692 -0.000000931 20 6 -0.000000176 -0.000000569 -0.000000414 21 6 -0.000000146 -0.000000687 -0.000000352 22 6 -0.000000135 -0.000001160 -0.000000550 23 6 -0.000000258 -0.000001366 -0.000000683 24 6 -0.000000438 -0.000001081 -0.000000705 25 6 -0.000000431 -0.000000695 -0.000000640 26 6 0.000000038 0.000000524 0.000000233 27 6 -0.000000147 0.000000428 0.000000077 28 6 -0.000000250 0.000000693 0.000000139 29 6 0.000000018 0.000000952 0.000000354 30 6 0.000000162 0.000001117 0.000000518 31 6 0.000000159 0.000000913 0.000000481 32 1 0.000000897 -0.000001002 0.000000275 33 1 0.000000860 0.000000248 0.000000719 34 1 -0.000000172 -0.000000100 -0.000000146 35 1 -0.000000043 0.000000881 0.000000314 36 1 -0.000000048 0.000000102 -0.000000005 37 1 0.000000026 -0.000000614 -0.000000192 38 1 -0.000000101 -0.000001276 -0.000000522 39 1 -0.000000551 -0.000001268 -0.000000935 40 1 -0.000000456 -0.000000575 -0.000000538 41 1 -0.000000264 0.000000166 -0.000000119 42 1 -0.000000048 0.000001140 0.000000419 43 1 0.000000238 0.000001398 0.000000708 44 1 0.000000589 0.000000428 0.000000614 45 1 0.000000455 0.000000016 0.000000323 46 1 -0.000000666 0.000000548 -0.000000288 47 1 -0.000000663 0.000000966 -0.000000123 48 1 -0.000000552 0.000000961 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000043 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= 1.59D-11 DEPred=-1.50D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00175 0.00300 0.00323 0.00415 0.00664 Eigenvalues --- 0.00807 0.00956 0.01122 0.01390 0.01634 Eigenvalues --- 0.01807 0.01923 0.02048 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02219 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02297 0.02420 Eigenvalues --- 0.02498 0.02530 0.03249 0.04649 0.04679 Eigenvalues --- 0.04923 0.05130 0.05455 0.05554 0.05595 Eigenvalues --- 0.05787 0.05943 0.06735 0.06880 0.07269 Eigenvalues --- 0.07444 0.08552 0.08602 0.09811 0.12742 Eigenvalues --- 0.15038 0.15572 0.15765 0.15836 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16078 0.16161 0.16858 0.18296 Eigenvalues --- 0.18980 0.19409 0.20739 0.22013 0.22109 Eigenvalues --- 0.22403 0.22915 0.23286 0.23399 0.23993 Eigenvalues --- 0.24424 0.24698 0.24866 0.24917 0.25014 Eigenvalues --- 0.25129 0.25330 0.25804 0.26012 0.27487 Eigenvalues --- 0.27788 0.29509 0.29813 0.30679 0.31434 Eigenvalues --- 0.32849 0.33638 0.34452 0.34509 0.34545 Eigenvalues --- 0.34660 0.34707 0.34816 0.35335 0.35414 Eigenvalues --- 0.35419 0.35472 0.35493 0.35495 0.35652 Eigenvalues --- 0.35777 0.35935 0.35982 0.36582 0.36874 Eigenvalues --- 0.40297 0.40354 0.40975 0.41925 0.42449 Eigenvalues --- 0.43004 0.44515 0.45514 0.45990 0.46743 Eigenvalues --- 0.46877 0.46961 0.47568 0.47814 0.48107 Eigenvalues --- 0.48511 0.48998 0.49294 0.51205 0.52030 Eigenvalues --- 0.52594 0.53976 0.54468 0.56563 0.59614 Eigenvalues --- 0.62883 0.68213 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.00381472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75418355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11756 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82540 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53646 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54053 -0.00000 0.00000 -0.00002 -0.00002 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60507 D19 -2.64519 -0.00000 0.00000 -0.00002 -0.00002 -2.64521 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 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-3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.731957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976556 6.695309 2 9 0 -1.994933 10.815065 2.800227 3 9 0 2.386822 9.360399 -0.036208 4 8 0 1.081050 8.426434 4.479429 5 7 0 1.111862 11.203958 5.090585 6 7 0 2.122268 10.931493 5.941114 7 7 0 2.691572 12.622684 4.552993 8 7 0 -0.489685 7.380882 6.490442 9 7 0 3.765480 4.212461 11.970504 10 6 0 3.042665 11.807034 5.579358 11 6 0 1.468308 12.209223 4.271948 12 6 0 -0.110365 10.433915 5.116124 13 6 0 -0.055273 9.193683 4.184160 14 6 0 -1.352874 8.342783 4.378980 15 6 0 -1.366036 7.118863 3.456114 16 6 0 -1.475979 7.894157 5.808424 17 6 0 -2.183959 7.277349 8.050470 18 6 0 -0.864673 7.031825 7.769174 19 6 0 2.980415 4.692538 11.260192 20 6 0 0.122898 6.437262 8.679398 21 6 0 -0.115380 6.360372 10.059263 22 6 0 0.815462 5.786743 10.908717 23 6 0 2.015187 5.282242 10.387340 24 6 0 2.268721 5.360289 9.011659 25 6 0 1.328098 5.933280 8.170920 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185279 9.289556 1.978182 28 6 0 1.299769 9.720086 0.665687 29 6 0 0.335902 10.505870 0.054366 30 6 0 -0.782586 10.869133 0.796868 31 6 0 -0.895173 10.438612 2.108431 32 1 0 3.999942 11.861957 6.080463 33 1 0 0.813906 12.605646 3.508063 34 1 0 0.898238 7.980069 5.329393 35 1 0 -2.211524 8.977200 4.142405 36 1 0 -2.733957 7.069981 8.957257 37 1 0 -1.029278 6.767053 10.479599 38 1 0 0.623739 5.734224 11.974963 39 1 0 3.197131 4.969682 8.608946 40 1 0 1.518975 5.987416 7.104994 41 1 0 1.958258 8.675599 2.423279 42 1 0 0.459442 10.823623 -0.974781 43 1 0 -1.569422 11.481990 0.371143 44 1 0 -0.941491 11.084454 4.839069 45 1 0 -0.251447 10.109605 6.148625 46 1 0 -0.485085 6.498892 3.638105 47 1 0 -2.260442 6.516996 3.635716 48 1 0 -1.365585 7.427194 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441307 3.879324 5.595377 2.844135 0.000000 6 N 5.930891 5.179776 6.186008 3.081555 1.348539 7 N 7.626726 5.320058 5.638807 4.495299 2.190268 8 N 2.553706 5.260901 7.402022 2.757637 4.374982 9 N 9.342829 12.683482 13.136327 9.004440 10.161496 10 C 7.211359 5.838234 6.160417 4.060325 2.081009 11 C 6.590733 4.012940 5.245919 3.808216 1.344537 12 C 4.083921 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874925 2.437432 3.842867 15 C 3.712552 3.806259 5.595063 2.957219 5.049700 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519742 4.973230 5.919596 18 C 2.540648 6.346717 8.770316 4.068561 5.337436 19 C 8.183197 11.567646 12.237235 7.970465 9.162649 20 C 3.979691 7.629877 9.467410 4.744955 6.048059 21 C 4.695275 8.721847 10.824957 6.069151 7.046574 22 C 6.069271 9.946354 11.620308 6.955160 7.955170 23 C 6.759254 10.210656 11.199100 6.757364 7.996145 24 C 6.292593 9.301356 9.893368 5.599368 7.131733 25 C 4.977815 7.982400 8.956728 4.461385 6.108623 26 C 5.260832 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588152 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922374 2.342254 3.607692 4.795954 4.705002 31 C 5.602071 1.352690 4.066142 3.684555 3.675212 32 H 7.998597 6.913355 6.802471 4.783938 3.123112 33 H 6.772238 3.405407 5.056437 4.298923 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239772 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036985 6.843336 37 H 4.419136 8.734509 11.356820 6.573361 7.301512 38 H 6.765953 10.809633 12.669878 7.977478 8.806299 39 H 7.118199 9.739982 9.730040 5.786177 7.456099 40 H 4.921981 7.361031 7.945246 3.610288 5.606773 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112199 43 H 7.364057 2.554662 4.507654 5.765366 5.435046 44 H 4.146943 2.310669 6.149663 3.359328 2.072149 45 H 3.494182 3.840467 6.765643 2.719343 2.043445 46 H 4.204448 4.648767 5.471439 2.622217 5.176638 47 H 3.462238 4.386563 6.570009 3.939971 5.954552 48 H 4.608824 3.468107 4.877588 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430443 0.000000 9 N 9.176005 11.265194 7.627345 0.000000 10 C 1.320821 1.357194 5.735712 9.952223 0.000000 11 C 2.201448 1.321481 5.662891 11.335474 2.085588 12 C 2.431634 3.599816 3.369518 10.035496 3.470106 13 C 3.293715 4.408997 2.965451 10.001894 4.286421 14 C 4.606333 5.891128 2.475606 10.044319 5.723872 15 C 5.734077 6.925271 3.169194 10.357338 6.776707 16 C 4.710669 6.426785 1.304369 8.888138 5.981740 17 C 6.028743 8.035904 2.305422 7.756031 7.344524 18 C 5.241281 7.365352 1.377538 6.858448 6.547152 19 C 8.243395 10.390244 6.482229 1.162473 9.104493 20 C 5.629724 7.866686 2.461138 5.389761 6.853447 21 C 6.546859 8.798553 3.730687 4.829848 7.727154 22 C 7.270026 9.520772 4.875021 3.508327 8.343045 23 C 7.189884 9.401021 5.085714 2.591209 8.169781 24 C 6.363019 8.532344 4.248310 3.508925 7.344399 25 C 5.530359 7.726357 2.867733 4.831033 6.645067 26 C 4.018418 4.363596 4.421631 11.335526 4.647807 27 C 4.390756 4.473066 5.177744 11.501340 4.770330 28 C 5.474865 5.047113 6.527005 12.814544 5.615800 29 C 6.166527 5.501612 7.202098 13.905514 6.288492 30 C 5.908074 5.408622 6.683597 13.778473 6.195516 31 C 4.902789 4.859094 5.358746 12.559742 5.424618 32 H 2.100200 2.150279 6.356483 9.657243 1.081898 33 H 3.230222 2.148906 6.155656 12.278854 3.145697 34 H 3.253207 5.037134 1.906145 8.155997 4.393940 35 H 5.082949 6.123602 3.320579 10.941044 6.138347 36 H 6.898646 8.925605 3.349417 7.712831 8.198734 37 H 6.919007 9.124571 4.072017 5.633688 8.123699 38 H 8.103365 10.335011 5.833623 3.490891 9.145162 39 H 6.619354 8.676104 4.888205 3.492345 7.480083 40 H 5.114927 7.205171 2.520741 5.645390 6.206219 41 H 4.182239 4.544548 4.920420 10.692762 4.576315 42 H 7.113806 6.226983 8.275438 14.906970 7.113148 43 H 6.704939 6.078251 7.445183 14.691916 6.964374 44 H 3.259528 3.955647 4.080148 10.965274 4.116266 45 H 2.520533 4.186045 2.760349 9.209032 3.749200 46 H 5.634722 6.959095 2.985591 9.629326 6.662571 47 H 6.634063 7.914750 3.468622 10.539986 7.738552 48 H 6.076986 6.932217 4.175831 11.318490 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206918 4.782687 4.811652 3.912249 4.669285 18 C 6.669246 4.379711 4.263928 3.667474 4.342974 19 C 10.374130 8.959124 8.918853 8.913628 9.256474 20 C 7.385884 5.359531 5.276056 4.929758 5.473956 21 C 8.379149 6.405342 6.522890 6.142228 6.763211 22 C 9.258572 7.483816 7.588484 7.339788 7.878754 23 C 9.256358 7.670947 7.620080 7.537317 7.927656 24 C 8.367403 6.824730 6.587914 6.593402 6.867905 25 C 7.389797 5.626427 5.332748 5.231839 5.558180 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661338 28 C 4.385126 4.722756 3.806953 4.766762 4.653962 29 C 4.687403 5.081902 4.350867 5.121834 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585258 4.860600 5.904205 34 H 4.396466 2.661602 1.921875 2.470295 3.062317 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125452 5.740522 5.870938 4.948539 5.668878 37 H 8.624969 6.561795 6.816874 6.309136 7.040349 38 H 10.098284 8.346836 8.551346 8.271066 8.857043 39 H 8.614484 7.279916 6.928135 7.069157 7.210627 40 H 6.836637 5.136313 4.614074 4.607215 4.787252 41 H 4.017975 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997295 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068392 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862927 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281205 6.755867 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122625 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983915 8.545678 12.898016 9.538873 30 C 5.869154 8.214591 7.958939 12.719735 9.088215 31 C 4.527862 6.852910 6.606900 11.480081 7.760468 32 H 6.767803 7.946081 7.060199 8.903348 7.156344 33 H 5.721308 7.616522 7.214026 11.287451 8.078933 34 H 2.423584 4.171093 3.155876 7.093497 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183319 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915462 10.609269 43 H 6.515006 8.776602 8.662072 13.615031 9.866120 44 H 3.376880 5.133310 5.001521 9.872627 6.121882 45 H 2.554099 3.920879 3.531990 8.118969 4.475606 46 H 2.763860 4.791777 4.182563 8.565560 5.078195 47 H 2.689352 4.480406 4.393028 9.430157 5.579013 48 H 3.434340 5.703706 5.399248 10.233838 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070265 9.022089 7.912753 6.702729 27 C 8.693428 9.600048 9.352073 8.129132 7.045211 28 C 10.076189 10.982960 10.710594 9.465831 8.406499 29 C 10.839131 11.845550 11.699429 10.509324 9.368643 30 C 10.323083 11.429520 11.446311 10.350876 9.121090 31 C 8.969718 10.100058 10.178344 9.135324 7.873673 32 H 7.939406 8.388157 8.110555 7.338987 6.830665 33 H 9.098639 10.063156 10.119278 9.214188 8.156415 34 H 5.101226 5.995530 5.840263 4.722346 3.528229 35 H 6.800795 8.069984 8.397441 7.540841 6.166305 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036268 8.657043 7.382034 6.399437 42 H 11.916424 12.911794 12.736760 11.526079 10.407395 43 H 11.054631 12.213270 12.313022 11.263441 10.001017 44 H 7.088712 8.245802 8.555170 7.777020 6.541167 45 H 5.419257 6.517968 6.812325 6.091323 4.901666 46 H 6.433283 7.420267 7.299573 6.144506 4.914668 47 H 6.774051 7.930384 8.086411 7.124048 5.812609 48 H 7.826012 8.928278 8.927709 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617317 5.600740 6.418595 7.181783 7.195461 33 H 3.147774 3.670818 4.079415 4.070083 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335490 9.140097 10.509888 11.159209 10.518707 38 H 10.049682 10.625034 12.010156 12.843367 12.381229 39 H 8.134254 8.165531 9.447840 10.583801 10.567414 40 H 5.881476 6.107347 7.446178 8.457390 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221125 47 H 4.004044 4.723082 5.635243 5.956356 5.402242 48 H 2.662849 3.187451 3.923814 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462593 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025309 4.971953 0.000000 35 H 2.829409 7.117599 4.766681 3.474742 0.000000 36 H 7.850810 8.751250 8.539592 5.213684 5.205115 37 H 9.141924 8.402589 9.278406 5.631283 6.814872 38 H 11.035706 9.148388 10.906007 7.020168 8.938936 39 H 9.429360 7.385201 9.487187 5.010270 8.078597 40 H 7.113853 6.458723 7.565449 2.740208 5.624266 41 H 3.368889 5.262732 4.234568 3.170632 4.520337 42 H 3.389604 7.961768 4.837059 6.929715 6.060440 43 H 2.135748 7.984894 4.096722 6.552636 4.572602 44 H 2.806357 5.153963 2.677129 3.641734 2.557117 45 H 4.104363 4.598880 3.786524 2.554964 3.024758 46 H 4.246112 7.405610 6.244737 2.639683 3.062175 47 H 4.424436 8.587072 6.821992 3.871226 2.512315 48 H 3.062602 7.870495 5.725137 3.737172 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801831 10.083020 7.316495 5.416434 42 H 11.087516 12.242340 13.914914 11.559039 9.475985 43 H 9.723339 11.167062 13.133751 11.532198 9.223519 44 H 6.023985 7.103748 9.055158 8.290392 6.096566 45 H 4.826032 5.525850 7.338673 6.660681 4.587099 46 H 5.803184 6.868340 8.444963 6.372319 4.036977 47 H 5.371109 6.958235 8.858570 7.544024 5.157552 48 H 6.700435 8.105758 9.917396 8.081604 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490528 6.393290 6.056409 4.762143 4.403924 47 H 4.891524 6.870334 5.982149 4.904015 4.822614 48 H 3.550591 5.129143 4.542110 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613667600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000048 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000046 0.000000597 0.000000150 2 9 0.000000333 0.000001058 0.000000610 3 9 -0.000000308 0.000000510 -0.000000047 4 8 -0.000000101 0.000000041 -0.000000212 5 7 0.000000658 -0.000000149 0.000000410 6 7 0.000000633 -0.000000480 0.000000309 7 7 0.000000907 -0.000000378 0.000000463 8 7 -0.000000317 0.000000040 -0.000000034 9 7 -0.000000418 -0.000002039 -0.000001082 10 6 0.000000768 -0.000000773 0.000000330 11 6 0.000000806 -0.000000026 0.000000669 12 6 0.000000501 0.000000097 0.000000371 13 6 0.000000042 0.000000403 0.000000128 14 6 -0.000000141 0.000000651 0.000000155 15 6 -0.000000538 0.000000747 -0.000000076 16 6 -0.000000126 0.000000320 -0.000000061 17 6 0.000000052 0.000000137 -0.000000046 18 6 -0.000000089 -0.000000212 -0.000000051 19 6 -0.000000370 -0.000001733 -0.000000924 20 6 -0.000000251 -0.000000486 -0.000000335 21 6 -0.000000075 -0.000000746 -0.000000445 22 6 -0.000000129 -0.000001087 -0.000000557 23 6 -0.000000424 -0.000001257 -0.000000771 24 6 -0.000000490 -0.000001131 -0.000000829 25 6 -0.000000369 -0.000000757 -0.000000486 26 6 0.000000024 0.000000564 0.000000219 27 6 -0.000000116 0.000000421 0.000000038 28 6 -0.000000141 0.000000597 0.000000169 29 6 -0.000000018 0.000001011 0.000000342 30 6 0.000000118 0.000001124 0.000000555 31 6 0.000000102 0.000000937 0.000000456 32 1 0.000000884 -0.000000997 0.000000259 33 1 0.000000808 0.000000250 0.000000699 34 1 -0.000000173 -0.000000173 -0.000000017 35 1 0.000000008 0.000000877 0.000000325 36 1 -0.000000005 0.000000117 0.000000054 37 1 0.000000045 -0.000000558 -0.000000189 38 1 -0.000000056 -0.000001253 -0.000000539 39 1 -0.000000588 -0.000001281 -0.000000892 40 1 -0.000000477 -0.000000606 -0.000000583 41 1 -0.000000246 0.000000159 -0.000000128 42 1 -0.000000033 0.000001141 0.000000401 43 1 0.000000250 0.000001392 0.000000721 44 1 0.000000559 0.000000420 0.000000558 45 1 0.000000444 0.000000039 0.000000371 46 1 -0.000000666 0.000000532 -0.000000297 47 1 -0.000000674 0.000000956 -0.000000129 48 1 -0.000000557 0.000000985 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000034 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= -6.50D-11 DEPred=-1.73D-11 R= 3.75D+00 Trust test= 3.75D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00179 0.00294 0.00323 0.00412 0.00654 Eigenvalues --- 0.00810 0.00958 0.01129 0.01388 0.01634 Eigenvalues --- 0.01806 0.01923 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02219 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02297 0.02422 Eigenvalues --- 0.02498 0.02532 0.03251 0.04651 0.04678 Eigenvalues --- 0.04947 0.05133 0.05455 0.05553 0.05595 Eigenvalues --- 0.05814 0.05954 0.06736 0.06877 0.07272 Eigenvalues --- 0.07444 0.08570 0.08602 0.09819 0.12740 Eigenvalues --- 0.15007 0.15576 0.15770 0.15852 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16079 0.16161 0.16844 0.18336 Eigenvalues --- 0.18988 0.19415 0.20734 0.22019 0.22176 Eigenvalues --- 0.22442 0.22918 0.23276 0.23400 0.23990 Eigenvalues --- 0.24438 0.24697 0.24862 0.24917 0.25014 Eigenvalues --- 0.25130 0.25330 0.25803 0.26046 0.27448 Eigenvalues --- 0.27782 0.29506 0.29803 0.30656 0.31438 Eigenvalues --- 0.32829 0.33630 0.34454 0.34508 0.34546 Eigenvalues --- 0.34671 0.34705 0.34818 0.35335 0.35415 Eigenvalues --- 0.35419 0.35472 0.35493 0.35494 0.35652 Eigenvalues --- 0.35777 0.35935 0.35982 0.36588 0.36885 Eigenvalues --- 0.40294 0.40365 0.40994 0.41927 0.42450 Eigenvalues --- 0.42999 0.44523 0.45513 0.46028 0.46742 Eigenvalues --- 0.46862 0.46958 0.47571 0.47819 0.48106 Eigenvalues --- 0.48506 0.48985 0.49339 0.51276 0.52015 Eigenvalues --- 0.52591 0.53978 0.54461 0.56549 0.59599 Eigenvalues --- 0.62865 0.68230 1.26402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.19196955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78987362D-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 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.394943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976547 6.695303 2 9 0 -1.994933 10.815063 2.800229 3 9 0 2.386828 9.360413 -0.036205 4 8 0 1.081051 8.426428 4.479426 5 7 0 1.111857 11.203954 5.090590 6 7 0 2.122270 10.931484 5.941109 7 7 0 2.691557 12.622695 4.553005 8 7 0 -0.489685 7.380874 6.490437 9 7 0 3.765479 4.212468 11.970508 10 6 0 3.042660 11.807034 5.579358 11 6 0 1.468294 12.209231 4.271962 12 6 0 -0.110366 10.433906 5.116128 13 6 0 -0.055273 9.193677 4.184159 14 6 0 -1.352873 8.342776 4.378974 15 6 0 -1.366032 7.118858 3.456106 16 6 0 -1.475980 7.894147 5.808418 17 6 0 -2.183958 7.277343 8.050466 18 6 0 -0.864673 7.031820 7.769169 19 6 0 2.980414 4.692544 11.260195 20 6 0 0.122899 6.437261 8.679395 21 6 0 -0.115363 6.360410 10.059265 22 6 0 0.815478 5.786783 10.908721 23 6 0 2.015186 5.282245 10.387341 24 6 0 2.268705 5.360254 9.011655 25 6 0 1.328083 5.933244 8.170914 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289561 1.978183 28 6 0 1.299774 9.720095 0.665689 29 6 0 0.335907 10.505881 0.054371 30 6 0 -0.782583 10.869140 0.796872 31 6 0 -0.895171 10.438613 2.108434 32 1 0 3.999941 11.861957 6.080457 33 1 0 0.813884 12.605660 3.508087 34 1 0 0.898239 7.980062 5.329390 35 1 0 -2.211523 8.977192 4.142400 36 1 0 -2.733956 7.069976 8.957254 37 1 0 -1.029247 6.767121 10.479603 38 1 0 0.623769 5.734295 11.974971 39 1 0 3.197102 4.969619 8.608940 40 1 0 1.518947 5.987350 7.104985 41 1 0 1.958262 8.675603 2.423278 42 1 0 0.459449 10.823639 -0.974775 43 1 0 -1.569419 11.481997 0.371148 44 1 0 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6.333733 9.519743 4.973229 5.919589 18 C 2.540648 6.346714 8.770317 4.068560 5.337430 19 C 8.183196 11.567642 12.237238 7.970464 9.162641 20 C 3.979691 7.629873 9.467411 4.744953 6.048052 21 C 4.695276 8.721830 10.824947 6.069138 7.046540 22 C 6.069271 9.946339 11.620300 6.955148 7.955139 23 C 6.759253 10.210651 11.199102 6.757363 7.996137 24 C 6.292592 9.301364 9.893381 5.599379 7.131752 25 C 4.977813 7.982409 8.956742 4.461398 6.108645 26 C 5.260832 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704999 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998600 6.913349 6.802456 4.783940 3.123112 33 H 6.772228 3.405401 5.056459 4.298937 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239775 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419136 8.734481 11.356801 6.573338 7.301457 38 H 6.765954 10.809611 12.669864 7.977461 8.806254 39 H 7.118197 9.739998 9.730063 5.786197 7.456136 40 H 4.921978 7.361051 7.945272 3.610320 5.606823 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112195 43 H 7.364055 2.554662 4.507654 5.765366 5.435042 44 H 4.146935 2.310669 6.149664 3.359328 2.072148 45 H 3.494179 3.840470 6.765642 2.719343 2.043445 46 H 4.204450 4.648768 5.471444 2.622217 5.176641 47 H 3.462242 4.386564 6.570013 3.939971 5.954553 48 H 4.608826 3.468109 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430446 0.000000 9 N 9.175999 11.265193 7.627345 0.000000 10 C 1.320821 1.357194 5.735715 9.952220 0.000000 11 C 2.201448 1.321481 5.662892 11.335470 2.085588 12 C 2.431634 3.599816 3.369513 10.035487 3.470106 13 C 3.293712 4.409000 2.965450 10.001891 4.286421 14 C 4.606333 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169196 10.357343 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028742 8.035899 2.305422 7.756029 7.344523 18 C 5.241280 7.365349 1.377538 6.858447 6.547151 19 C 8.243389 10.390242 6.482229 1.162473 9.104491 20 C 5.629719 7.866683 2.461138 5.389760 6.853445 21 C 6.546826 8.798518 3.730683 4.829848 7.727121 22 C 7.269994 9.520740 4.875019 3.508327 8.343013 23 C 7.189878 9.401019 5.085714 2.591209 8.169778 24 C 6.363042 8.532374 4.248312 3.508925 7.344429 25 C 5.530386 7.726389 2.867737 4.831033 6.645100 26 C 4.018411 4.363598 4.421631 11.335525 4.647802 27 C 4.390745 4.473070 5.177745 11.501341 4.770323 28 C 5.474853 5.047114 6.527006 12.814546 5.615790 29 C 6.166516 5.501609 7.202098 13.905514 6.288481 30 C 5.908065 5.408617 6.683597 13.778471 6.195506 31 C 4.902783 4.859090 5.358745 12.559739 5.424611 32 H 2.100200 2.150279 6.356487 9.657243 1.081898 33 H 3.230222 2.148906 6.155656 12.278849 3.145697 34 H 3.253206 5.037143 1.906145 8.155996 4.393944 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898645 8.925597 3.349417 7.712827 8.198731 37 H 6.918953 9.124510 4.072010 5.633689 8.123641 38 H 8.103318 10.334959 5.833619 3.490891 9.145111 39 H 6.619397 8.676160 4.888210 3.492345 7.480137 40 H 5.114984 7.205235 2.520749 5.645390 6.206284 41 H 4.182228 4.544556 4.920422 10.692764 4.576310 42 H 7.113794 6.226979 8.275438 14.906970 7.113136 43 H 6.704931 6.078243 7.445182 14.691914 6.964364 44 H 3.259530 3.955644 4.080142 10.965262 4.116266 45 H 2.520536 4.186044 2.760343 9.209020 3.749202 46 H 5.634720 6.959103 2.985593 9.629333 6.662574 47 H 6.634063 7.914754 3.468625 10.539993 7.738554 48 H 6.076982 6.932220 4.175832 11.318494 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206910 4.782679 4.811649 3.912250 4.669289 18 C 6.669240 4.379703 4.263925 3.667474 4.342977 19 C 10.374126 8.959115 8.918850 8.913629 9.256479 20 C 7.385878 5.359521 5.276053 4.929758 5.473960 21 C 8.379114 6.405311 6.522874 6.142223 6.763218 22 C 9.258540 7.483788 7.588470 7.339785 7.878761 23 C 9.256353 7.670937 7.620077 7.537317 7.927661 24 C 8.367427 6.824739 6.587923 6.593406 6.867906 25 C 7.389824 5.626440 5.332759 5.231843 5.558179 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619729 3.661341 28 C 4.385133 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351843 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585266 4.860603 5.904214 34 H 4.396474 2.661601 1.921875 2.470295 3.062318 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624910 6.561747 6.816848 6.309127 7.040358 38 H 10.098235 8.346798 8.551326 8.271061 8.857053 39 H 8.614530 7.279940 6.928152 7.069164 7.210625 40 H 6.836693 5.136348 4.614100 4.607224 4.787246 41 H 4.017987 3.823910 2.724596 3.859940 3.813283 42 H 5.519591 6.129900 5.434732 6.172668 6.057268 43 H 4.997291 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755865 27 C 4.868285 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573671 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719733 9.088213 31 C 4.527862 6.852908 6.606898 11.480079 7.760466 32 H 6.767808 7.946082 7.060200 8.903347 7.156344 33 H 5.721307 7.616510 7.214019 11.287446 8.078926 34 H 2.423585 4.171092 3.155875 7.093495 3.768809 35 H 2.118874 4.261834 4.330350 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638031 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776599 8.662070 13.615028 9.866118 44 H 3.376875 5.133299 5.001510 9.872615 6.121871 45 H 2.554098 3.920870 3.531980 8.118957 4.475594 46 H 2.763860 4.791782 4.182567 8.565566 5.078201 47 H 2.689353 4.480413 4.393033 9.430164 5.579020 48 H 3.434340 5.703709 5.399251 10.233842 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070252 9.022087 7.912763 6.702741 27 C 8.693417 9.600037 9.352073 8.129144 7.045224 28 C 10.076178 10.982950 10.710595 9.465843 8.406512 29 C 10.839118 11.845539 11.699429 10.509335 9.368655 30 C 10.323069 11.429507 11.446309 10.350886 9.121101 31 C 8.969703 10.100045 10.178341 9.135333 7.873683 32 H 7.939374 8.388126 8.110555 7.339021 6.830701 33 H 9.098603 10.063124 10.119272 9.214210 8.156439 34 H 5.101214 5.995520 5.840262 4.722356 3.528242 35 H 6.800789 8.069978 8.397440 7.540845 6.166309 36 H 2.928300 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657044 7.382047 6.399451 42 H 11.916411 12.911783 12.736760 11.526091 10.407407 43 H 11.054616 12.213257 12.313019 11.263450 10.001027 44 H 7.088679 8.245772 8.555158 7.777027 6.541177 45 H 5.419223 6.517937 6.812312 6.091330 4.901678 46 H 6.433293 7.420278 7.299579 6.144506 4.914667 47 H 6.774068 7.930399 8.086418 7.124046 5.812605 48 H 7.826018 8.928284 8.927713 7.816115 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600730 6.418581 7.181769 7.195449 33 H 3.147786 3.670838 4.079435 4.070097 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335465 9.140075 10.509866 11.159186 10.518682 38 H 10.049663 10.625017 12.010139 12.843349 12.381210 39 H 8.134273 8.165553 9.447862 10.583822 10.567433 40 H 5.881502 6.107374 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221128 47 H 4.004046 4.723084 5.635245 5.956359 5.402244 48 H 2.662851 3.187453 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025312 4.971963 0.000000 35 H 2.829408 7.117599 4.766678 3.474743 0.000000 36 H 7.850808 8.751251 8.539578 5.213683 5.205116 37 H 9.141898 8.402533 9.278346 5.631263 6.814861 38 H 11.035685 9.148337 10.905958 7.020153 8.938928 39 H 9.429378 7.385261 9.487231 5.010288 8.078604 40 H 7.113876 6.458791 7.565501 2.740239 5.624275 41 H 3.368889 5.262723 4.234590 3.170633 4.520337 42 H 3.389604 7.961752 4.837073 6.929716 6.060440 43 H 2.135748 7.984882 4.096723 6.552637 4.572602 44 H 2.806358 5.153964 2.677123 3.641733 2.557114 45 H 4.104364 4.598883 3.786521 2.554961 3.024761 46 H 4.246115 7.405611 6.244750 2.639683 3.062176 47 H 4.424437 8.587074 6.821998 3.871227 2.512315 48 H 3.062604 7.870492 5.725147 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083005 7.316519 5.416463 42 H 11.087516 12.242317 13.914897 11.559061 9.476009 43 H 9.723337 11.167036 13.133730 11.532216 9.223540 44 H 6.023974 7.103698 9.055117 8.290412 6.096595 45 H 4.826023 5.525797 7.338631 6.660702 4.587133 46 H 5.803189 6.868352 8.444976 6.372316 4.036968 47 H 5.371116 6.958257 8.858591 7.544016 5.157536 48 H 6.700439 8.105764 9.917403 8.081605 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904013 4.822615 48 H 3.550592 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614417153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2840 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2961 902. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000043 0.000000556 0.000000287 2 9 0.000000309 0.000001050 0.000000641 3 9 -0.000000293 0.000000488 -0.000000052 4 8 -0.000000111 -0.000000030 -0.000000083 5 7 0.000000610 -0.000000101 0.000000431 6 7 0.000000582 -0.000000478 0.000000239 7 7 0.000000986 -0.000000386 0.000000508 8 7 -0.000000162 -0.000000009 -0.000000193 9 7 -0.000000538 -0.000001975 -0.000001191 10 6 0.000000845 -0.000000713 0.000000399 11 6 0.000000695 -0.000000175 0.000000559 12 6 0.000000472 0.000000209 0.000000379 13 6 0.000000073 0.000000363 0.000000163 14 6 -0.000000174 0.000000528 0.000000074 15 6 -0.000000523 0.000000824 -0.000000104 16 6 -0.000000022 0.000000419 0.000000185 17 6 -0.000000146 0.000000165 0.000000042 18 6 -0.000000144 -0.000000048 -0.000000295 19 6 -0.000000134 -0.000001856 -0.000000709 20 6 -0.000000192 -0.000000572 -0.000000370 21 6 -0.000000126 -0.000000710 -0.000000357 22 6 -0.000000307 -0.000001082 -0.000000501 23 6 -0.000000386 -0.000001283 -0.000000795 24 6 -0.000000405 -0.000001079 -0.000000881 25 6 -0.000000436 -0.000000693 -0.000000617 26 6 0.000000031 0.000000542 0.000000230 27 6 -0.000000163 0.000000429 0.000000085 28 6 -0.000000198 0.000000665 0.000000134 29 6 0.000000001 0.000000968 0.000000355 30 6 0.000000143 0.000001122 0.000000532 31 6 0.000000176 0.000000896 0.000000478 32 1 0.000000877 -0.000001006 0.000000263 33 1 0.000000832 0.000000248 0.000000688 34 1 -0.000000135 -0.000000116 -0.000000158 35 1 -0.000000027 0.000000863 0.000000322 36 1 -0.000000047 0.000000105 0.000000002 37 1 0.000000038 -0.000000619 -0.000000190 38 1 -0.000000079 -0.000001292 -0.000000510 39 1 -0.000000531 -0.000001269 -0.000000911 40 1 -0.000000447 -0.000000566 -0.000000551 41 1 -0.000000253 0.000000157 -0.000000122 42 1 -0.000000043 0.000001140 0.000000410 43 1 0.000000244 0.000001396 0.000000711 44 1 0.000000573 0.000000433 0.000000606 45 1 0.000000455 0.000000018 0.000000323 46 1 -0.000000664 0.000000539 -0.000000289 47 1 -0.000000660 0.000000971 -0.000000121 48 1 -0.000000552 0.000000965 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000048 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= 5.64D-11 DEPred=-8.39D-12 R=-6.72D+00 Trust test=-6.72D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00177 0.00302 0.00323 0.00416 0.00670 Eigenvalues --- 0.00805 0.00953 0.01116 0.01394 0.01634 Eigenvalues --- 0.01807 0.01923 0.02046 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02233 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02297 0.02419 Eigenvalues --- 0.02498 0.02530 0.03249 0.04649 0.04679 Eigenvalues --- 0.04902 0.05128 0.05458 0.05555 0.05594 Eigenvalues --- 0.05789 0.05939 0.06738 0.06879 0.07270 Eigenvalues --- 0.07448 0.08557 0.08602 0.09806 0.12748 Eigenvalues --- 0.15059 0.15581 0.15769 0.15833 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16079 0.16165 0.16864 0.18249 Eigenvalues --- 0.18982 0.19409 0.20762 0.22003 0.22072 Eigenvalues --- 0.22382 0.22918 0.23286 0.23399 0.23994 Eigenvalues --- 0.24422 0.24693 0.24861 0.24916 0.25016 Eigenvalues --- 0.25131 0.25334 0.25805 0.26020 0.27486 Eigenvalues --- 0.27794 0.29511 0.29817 0.30679 0.31442 Eigenvalues --- 0.32848 0.33638 0.34450 0.34508 0.34543 Eigenvalues --- 0.34650 0.34703 0.34818 0.35335 0.35416 Eigenvalues --- 0.35419 0.35471 0.35493 0.35494 0.35655 Eigenvalues --- 0.35780 0.35940 0.35983 0.36591 0.36890 Eigenvalues --- 0.40281 0.40362 0.41051 0.41937 0.42447 Eigenvalues --- 0.43009 0.44511 0.45516 0.45917 0.46721 Eigenvalues --- 0.46871 0.46961 0.47575 0.47815 0.48106 Eigenvalues --- 0.48515 0.49031 0.49297 0.51200 0.52005 Eigenvalues --- 0.52566 0.53977 0.54451 0.56562 0.59618 Eigenvalues --- 0.62918 0.68211 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.14358337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76677538D-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 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000035 0.000004 NO Predicted change in Energy=-2.221227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976557 6.695310 2 9 0 -1.994933 10.815069 2.800227 3 9 0 2.386815 9.360389 -0.036211 4 8 0 1.081049 8.426436 4.479429 5 7 0 1.111866 11.203958 5.090584 6 7 0 2.122268 10.931495 5.941118 7 7 0 2.691584 12.622675 4.552989 8 7 0 -0.489685 7.380886 6.490445 9 7 0 3.765482 4.212462 11.970504 10 6 0 3.042670 11.807030 5.579361 11 6 0 1.468320 12.209216 4.271941 12 6 0 -0.110363 10.433920 5.116123 13 6 0 -0.055274 9.193685 4.184160 14 6 0 -1.352876 8.342788 4.378982 15 6 0 -1.366040 7.118867 3.456117 16 6 0 -1.475980 7.894162 5.808427 17 6 0 -2.183960 7.277347 8.050471 18 6 0 -0.864674 7.031827 7.769175 19 6 0 2.980416 4.692540 11.260192 20 6 0 0.122897 6.437263 8.679399 21 6 0 -0.115391 6.360349 10.059260 22 6 0 0.815451 5.786720 10.908714 23 6 0 2.015188 5.282243 10.387341 24 6 0 2.268733 5.360314 9.011663 25 6 0 1.328109 5.933304 8.170924 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185275 9.289553 1.978181 28 6 0 1.299764 9.720079 0.665684 29 6 0 0.335898 10.505864 0.054364 30 6 0 -0.782588 10.869131 0.796867 31 6 0 -0.895174 10.438613 2.108431 32 1 0 3.999945 11.861953 6.080470 33 1 0 0.813923 12.605636 3.508051 34 1 0 0.898237 7.980072 5.329394 35 1 0 -2.211525 8.977205 4.142408 36 1 0 -2.733959 7.069979 8.957257 37 1 0 -1.029298 6.767010 10.479595 38 1 0 0.623719 5.734183 11.974958 39 1 0 3.197152 4.969726 8.608952 40 1 0 1.518994 5.987458 7.105001 41 1 0 1.958254 8.675595 2.423277 42 1 0 0.459437 10.823616 -0.974784 43 1 0 -1.569424 11.481988 0.371141 44 1 0 -0.941487 11.084460 4.839067 45 1 0 -0.251446 10.109611 6.148624 46 1 0 -0.485090 6.498895 3.638107 47 1 0 -2.260447 6.517001 3.635721 48 1 0 -1.365591 7.427198 2.407772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710037 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441312 3.879326 5.595379 2.844132 0.000000 6 N 5.930892 5.179778 6.186019 3.081557 1.348539 7 N 7.626732 5.320062 5.638807 4.495293 2.190268 8 N 2.553705 5.260902 7.402021 2.757637 4.374980 9 N 9.342830 12.683484 13.136326 9.004440 10.161495 10 C 7.211361 5.838237 6.160426 4.060323 2.081009 11 C 6.590740 4.012943 5.245914 3.808209 1.344537 12 C 4.083927 3.010025 5.825368 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002812 5.874924 2.437432 3.842867 15 C 3.712549 3.806259 5.595060 2.957220 5.049700 16 C 1.734644 4.224959 7.157570 2.930520 4.262276 17 C 1.713058 6.333740 9.519741 4.973231 5.919601 18 C 2.540648 6.346720 8.770316 4.068562 5.337438 19 C 8.183198 11.567648 12.237235 7.970466 9.162648 20 C 3.979691 7.629879 9.467409 4.744956 6.048060 21 C 4.695275 8.721856 10.824963 6.069160 7.046592 22 C 6.069270 9.946362 11.620313 6.955167 7.955185 23 C 6.759254 10.210657 11.199099 6.757365 7.996145 24 C 6.292595 9.301351 9.893360 5.599361 7.131717 25 C 4.977816 7.982395 8.956720 4.461376 6.108605 26 C 5.260834 2.372492 3.623977 2.357389 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654776 28 C 7.588152 4.075574 1.343024 4.033113 4.670861 29 C 7.835309 3.614989 2.350868 4.945753 5.143245 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684555 3.675214 32 H 7.998598 6.913358 6.802484 4.783938 3.123112 33 H 6.772248 3.405410 5.056423 4.298913 2.134920 34 H 4.097113 4.775388 5.736798 0.977292 3.239770 35 H 2.843510 2.286068 6.225144 3.355290 4.111252 36 H 2.447739 7.244369 10.599565 6.036986 6.843341 37 H 4.419134 8.734525 11.356832 6.573374 7.301544 38 H 6.765952 10.809645 12.669888 7.977489 8.806324 39 H 7.118200 9.739972 9.730026 5.786164 7.456070 40 H 4.921983 7.361018 7.945230 3.610268 5.606737 41 H 6.555322 4.510779 2.588762 2.249296 3.771408 42 H 8.869009 4.502745 2.595523 5.990102 6.112202 43 H 7.364059 2.554662 4.507654 5.765365 5.435049 44 H 4.146952 2.310668 6.149663 3.359328 2.072149 45 H 3.494187 3.840466 6.765644 2.719344 2.043445 46 H 4.204445 4.648766 5.471435 2.622218 5.176637 47 H 3.462233 4.386563 6.570006 3.939972 5.954552 48 H 4.608821 3.468106 4.877585 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430440 0.000000 9 N 9.176003 11.265187 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952217 0.000000 11 C 2.201448 1.321481 5.662889 11.335470 2.085588 12 C 2.431633 3.599816 3.369519 10.035499 3.470106 13 C 3.293717 4.408995 2.965451 10.001895 4.286421 14 C 4.606333 5.891126 2.475606 10.044320 5.723871 15 C 5.734078 6.925268 3.169195 10.357339 6.776707 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028745 8.035909 2.305422 7.756032 7.344526 18 C 5.241281 7.365352 1.377538 6.858449 6.547151 19 C 8.243393 10.390238 6.482230 1.162473 9.104487 20 C 5.629723 7.866685 2.461138 5.389761 6.853444 21 C 6.546876 8.798571 3.730689 4.829849 7.727171 22 C 7.270040 9.520787 4.875023 3.508328 8.343059 23 C 7.189882 9.401016 5.085714 2.591209 8.169776 24 C 6.362999 8.532319 4.248308 3.508926 7.344374 25 C 5.530337 7.726332 2.867731 4.831034 6.645041 26 C 4.018424 4.363596 4.421632 11.335527 4.647811 27 C 4.390763 4.473065 5.177743 11.501341 4.770336 28 C 5.474874 5.047114 6.527004 12.814545 5.615808 29 C 6.166535 5.501616 7.202098 13.905515 6.288500 30 C 5.908080 5.408627 6.683598 13.778474 6.195523 31 C 4.902794 4.859097 5.358746 12.559743 5.424623 32 H 2.100201 2.150279 6.356478 9.657235 1.081898 33 H 3.230222 2.148906 6.155654 12.278851 3.145697 34 H 3.253207 5.037128 1.906145 8.155998 4.393937 35 H 5.082949 6.123603 3.320579 10.941045 6.138347 36 H 6.898648 8.925611 3.349417 7.712832 8.198736 37 H 6.919037 9.124606 4.072021 5.633688 8.123732 38 H 8.103389 10.335038 5.833626 3.490891 9.145187 39 H 6.619320 8.676062 4.888203 3.492346 7.480041 40 H 5.114886 7.205126 2.520737 5.645390 6.206173 41 H 4.182247 4.544544 4.920419 10.692762 4.576320 42 H 7.113814 6.226987 8.275437 14.906970 7.113158 43 H 6.704944 6.078257 7.445183 14.691917 6.964382 44 H 3.259527 3.955649 4.080151 10.965277 4.116266 45 H 2.520530 4.186045 2.760351 9.209036 3.749199 46 H 5.634724 6.959091 2.985592 9.629328 6.662571 47 H 6.634064 7.914748 3.468623 10.539987 7.738552 48 H 6.076989 6.932215 4.175831 11.318492 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379714 1.552344 0.000000 14 C 4.787470 2.541662 1.563890 0.000000 15 C 5.883096 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206925 4.782693 4.811654 3.912249 4.669282 18 C 6.669248 4.379716 4.263929 3.667474 4.342973 19 C 10.374127 8.959127 8.918854 8.913629 9.256476 20 C 7.385884 5.359535 5.276057 4.929758 5.473956 21 C 8.379168 6.405358 6.522899 6.142230 6.763208 22 C 9.258588 7.483830 7.588491 7.339790 7.878751 23 C 9.256356 7.670950 7.620082 7.537318 7.927657 24 C 8.367382 6.824720 6.587908 6.593401 6.867909 25 C 7.389777 5.626416 5.332741 5.231837 5.558184 26 C 3.299675 2.514487 1.523586 2.534743 2.994858 27 C 3.723692 3.582588 2.532686 3.619727 3.661336 28 C 4.385122 4.722757 3.806953 4.766761 4.653959 29 C 4.687402 5.081902 4.350867 5.121834 5.093159 30 C 4.351845 4.392866 3.848358 4.420316 4.634276 31 C 3.660863 3.108402 2.562016 3.123680 3.613680 32 H 3.130574 4.456891 5.211568 6.628143 7.627443 33 H 1.081163 2.855968 3.585253 4.860598 5.904200 34 H 4.396460 2.661603 1.921875 2.470295 3.062318 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125460 5.740529 5.870940 4.948539 5.668875 37 H 8.625003 6.561822 6.816889 6.309141 7.040344 38 H 10.098310 8.346857 8.551358 8.271070 8.857039 39 H 8.614449 7.279898 6.928123 7.069154 7.210633 40 H 6.836598 5.136289 4.614058 4.607211 4.787260 41 H 4.017968 3.823912 2.724596 3.859939 3.813279 42 H 5.519588 6.129901 5.434732 6.172666 6.057262 43 H 4.997298 5.073673 4.697669 5.095514 5.347455 44 H 2.719169 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068387 4.220115 2.782950 2.168384 1.092501 47 H 6.834456 4.707090 3.511155 2.170166 1.092915 48 H 5.862923 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541117 4.942204 3.762442 2.451184 2.423804 25 C 4.158037 3.762392 2.485247 3.716611 1.401805 26 C 3.860726 6.240639 5.749269 10.281206 6.755868 27 C 4.868283 7.230036 6.544863 10.512412 7.360063 28 C 6.122625 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983915 8.545679 12.898016 9.538874 30 C 5.869154 8.214593 7.958940 12.719736 9.088216 31 C 4.527862 6.852912 6.606901 11.480083 7.760470 32 H 6.767801 7.946081 7.060196 8.903340 7.156340 33 H 5.721309 7.616531 7.214030 11.287448 8.078935 34 H 2.423584 4.171094 3.155877 7.093498 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825952 2.737578 2.728298 4.581547 2.162637 38 H 6.862970 5.066164 4.646268 2.673935 3.406737 39 H 6.183318 5.881614 4.632053 2.674488 3.407296 40 H 3.779748 4.033559 2.685835 4.591099 2.151776 41 H 4.885063 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915462 10.609270 43 H 6.515007 8.776604 8.662074 13.615032 9.866121 44 H 3.376884 5.133319 5.001527 9.872631 6.121888 45 H 2.554101 3.920886 3.531995 8.118973 4.475611 46 H 2.763860 4.791775 4.182562 8.565561 5.078195 47 H 2.689351 4.480401 4.393025 9.430158 5.579012 48 H 3.434340 5.703703 5.399247 10.233840 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030063 9.070272 9.022090 7.912746 6.702722 27 C 8.693435 9.600054 9.352073 8.129125 7.045203 28 C 10.076196 10.982966 10.710594 9.465824 8.406492 29 C 10.839138 11.845557 11.699429 10.509317 9.368636 30 C 10.323091 11.429527 11.446312 10.350870 9.121083 31 C 8.969726 10.100066 10.178345 9.135318 7.873666 32 H 7.939421 8.388170 8.110548 7.338958 6.830636 33 H 9.098658 10.063172 10.119277 9.214170 8.156396 34 H 5.101233 5.995537 5.840264 4.722340 3.528221 35 H 6.800798 8.069986 8.397442 7.540839 6.166302 36 H 2.928290 4.248911 5.272147 5.287044 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084233 41 H 8.244308 9.036273 8.657043 7.382026 6.399429 42 H 11.916431 12.911801 12.736760 11.526073 10.407388 43 H 11.054640 12.213278 12.313023 11.263435 10.001011 44 H 7.088729 8.245817 8.555174 7.777013 6.541159 45 H 5.419276 6.517984 6.812329 6.091315 4.901656 46 H 6.433279 7.420265 7.299574 6.144511 4.914673 47 H 6.774044 7.930378 8.086411 7.124054 5.812616 48 H 7.826010 8.928276 8.927710 7.816117 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617323 5.600748 6.418606 7.181794 7.195469 33 H 3.147766 3.670806 4.079403 4.070074 3.593719 34 H 3.193343 3.609399 4.993900 5.875525 5.631664 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335504 9.140110 10.509900 11.159222 10.518721 38 H 10.049694 10.625044 12.010166 12.843378 12.381241 39 H 8.134242 8.165518 9.447827 10.583788 10.567402 40 H 5.881461 6.107331 7.446162 8.457375 8.301842 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651472 4.732550 5.438110 5.221122 47 H 4.004043 4.723080 5.635240 5.956354 5.402240 48 H 2.662848 3.187450 3.923812 4.232232 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462599 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025307 4.971946 0.000000 35 H 2.829409 7.117599 4.766682 3.474742 0.000000 36 H 7.850812 8.751251 8.539603 5.213685 5.205115 37 H 9.141939 8.402621 9.278440 5.631296 6.814878 38 H 11.035717 9.148413 10.906034 7.020178 8.938939 39 H 9.429349 7.385154 9.487154 5.010258 8.078594 40 H 7.113839 6.458675 7.565412 2.740188 5.624261 41 H 3.368889 5.262740 4.234554 3.170631 4.520336 42 H 3.389604 7.961780 4.837052 6.929715 6.060440 43 H 2.135748 7.984903 4.096722 6.552636 4.572602 44 H 2.806356 5.153963 2.677134 3.641735 2.557118 45 H 4.104362 4.598878 3.786526 2.554965 3.024756 46 H 4.246111 7.405610 6.244729 2.639684 3.062175 47 H 4.424435 8.587072 6.821989 3.871226 2.512315 48 H 3.062600 7.870498 5.725131 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707958 2.456687 0.000000 39 H 6.301623 4.959074 4.305455 0.000000 40 H 4.763435 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801842 10.083030 7.316481 5.416416 42 H 11.087517 12.242353 13.914925 11.559027 9.475970 43 H 9.723341 11.167077 13.133762 11.532187 9.223506 44 H 6.023995 7.103777 9.055180 8.290377 6.096545 45 H 4.826039 5.525880 7.338696 6.660665 4.587075 46 H 5.803181 6.868334 8.444958 6.372327 4.036988 47 H 5.371103 6.958222 8.858560 7.544035 5.157567 48 H 6.700432 8.105755 9.917393 8.081609 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082745 1.772408 0.000000 46 H 3.490525 6.393286 6.056407 4.762144 4.403924 47 H 4.891522 6.870332 5.982148 4.904017 4.822614 48 H 3.550589 5.129140 4.542108 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613028499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000047 -0.000006 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2438 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000043 0.000000572 0.000000181 2 9 0.000000325 0.000001051 0.000000617 3 9 -0.000000306 0.000000515 -0.000000052 4 8 -0.000000067 0.000000019 -0.000000312 5 7 0.000000598 -0.000000105 0.000000306 6 7 0.000000764 -0.000000508 0.000000487 7 7 0.000000809 -0.000000441 0.000000460 8 7 -0.000000318 0.000000102 -0.000000127 9 7 -0.000000437 -0.000002027 -0.000001103 10 6 0.000000745 -0.000000788 0.000000265 11 6 0.000000878 0.000000106 0.000000667 12 6 0.000000459 -0.000000015 0.000000341 13 6 0.000000079 0.000000445 0.000000154 14 6 -0.000000131 0.000000588 0.000000164 15 6 -0.000000530 0.000000733 -0.000000068 16 6 -0.000000076 0.000000338 -0.000000084 17 6 -0.000000004 0.000000204 -0.000000085 18 6 -0.000000135 -0.000000301 0.000000088 19 6 -0.000000470 -0.000001676 -0.000001008 20 6 -0.000000213 -0.000000494 -0.000000319 21 6 -0.000000094 -0.000000739 -0.000000490 22 6 0.000000020 -0.000001144 -0.000000599 23 6 -0.000000411 -0.000001270 -0.000000715 24 6 -0.000000509 -0.000001140 -0.000000721 25 6 -0.000000361 -0.000000752 -0.000000473 26 6 0.000000018 0.000000557 0.000000249 27 6 -0.000000070 0.000000414 0.000000001 28 6 -0.000000196 0.000000620 0.000000187 29 6 -0.000000006 0.000001006 0.000000347 30 6 0.000000165 0.000001115 0.000000505 31 6 0.000000068 0.000000965 0.000000455 32 1 0.000000870 -0.000001002 0.000000256 33 1 0.000000805 0.000000240 0.000000724 34 1 -0.000000227 -0.000000159 0.000000058 35 1 0.000000004 0.000000899 0.000000324 36 1 0.000000019 0.000000113 0.000000047 37 1 0.000000046 -0.000000546 -0.000000184 38 1 -0.000000052 -0.000001240 -0.000000544 39 1 -0.000000600 -0.000001292 -0.000000891 40 1 -0.000000489 -0.000000626 -0.000000593 41 1 -0.000000249 0.000000163 -0.000000125 42 1 -0.000000035 0.000001138 0.000000419 43 1 0.000000245 0.000001393 0.000000725 44 1 0.000000572 0.000000434 0.000000535 45 1 0.000000447 0.000000049 0.000000401 46 1 -0.000000676 0.000000545 -0.000000301 47 1 -0.000000678 0.000000953 -0.000000135 48 1 -0.000000558 0.000000988 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000595 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 0.000000056 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= -2.86D-11 DEPred=-2.22D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00294 0.00323 0.00412 0.00655 Eigenvalues --- 0.00810 0.00959 0.01127 0.01392 0.01635 Eigenvalues --- 0.01806 0.01924 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02271 0.02296 0.02422 Eigenvalues --- 0.02498 0.02532 0.03252 0.04655 0.04678 Eigenvalues --- 0.04947 0.05135 0.05457 0.05553 0.05595 Eigenvalues --- 0.05817 0.05956 0.06738 0.06880 0.07280 Eigenvalues --- 0.07446 0.08573 0.08601 0.09820 0.12739 Eigenvalues --- 0.15000 0.15583 0.15777 0.15853 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16080 0.16162 0.16846 0.18334 Eigenvalues --- 0.19002 0.19417 0.20752 0.22018 0.22175 Eigenvalues --- 0.22424 0.22920 0.23275 0.23402 0.23987 Eigenvalues --- 0.24439 0.24690 0.24857 0.24917 0.25015 Eigenvalues --- 0.25131 0.25330 0.25804 0.26055 0.27421 Eigenvalues --- 0.27785 0.29509 0.29800 0.30652 0.31440 Eigenvalues --- 0.32837 0.33629 0.34454 0.34508 0.34546 Eigenvalues --- 0.34670 0.34700 0.34819 0.35335 0.35417 Eigenvalues --- 0.35419 0.35471 0.35493 0.35494 0.35655 Eigenvalues --- 0.35781 0.35941 0.35985 0.36595 0.36896 Eigenvalues --- 0.40288 0.40366 0.41038 0.41939 0.42451 Eigenvalues --- 0.42996 0.44531 0.45512 0.46013 0.46735 Eigenvalues --- 0.46848 0.46959 0.47572 0.47809 0.48106 Eigenvalues --- 0.48509 0.49001 0.49341 0.51233 0.52001 Eigenvalues --- 0.52596 0.53981 0.54454 0.56544 0.59603 Eigenvalues --- 0.62880 0.68237 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=-5.93781769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80268997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56103 0.00000 0.00000 0.00001 0.00001 -1.56101 D15 2.57658 0.00000 0.00000 0.00002 0.00002 2.57660 D16 0.53644 0.00000 0.00000 0.00002 0.00002 0.53645 D17 1.54050 0.00000 0.00000 0.00002 0.00002 1.54052 D18 -0.60507 0.00000 0.00000 0.00002 0.00002 -0.60505 D19 -2.64522 0.00000 0.00000 0.00002 0.00002 -2.64520 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00001 0.00001 0.92729 D31 3.04347 -0.00000 0.00000 0.00001 0.00001 3.04347 D32 -1.12614 0.00000 0.00000 0.00001 0.00001 -1.12613 D33 3.05566 0.00000 0.00000 0.00001 0.00001 3.05567 D34 -1.11134 -0.00000 0.00000 0.00001 0.00001 -1.11134 D35 1.00223 0.00000 0.00000 0.00001 0.00001 1.00224 D36 -1.13918 0.00000 0.00000 0.00001 0.00001 -1.13918 D37 0.97700 -0.00000 0.00000 0.00000 0.00000 0.97700 D38 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 -0.00000 0.00000 0.00000 0.00000 -1.05418 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02811 D45 1.01243 0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 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0.00000 3.13968 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 0.00000 0.00000 0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 -0.00000 -0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.276716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976549 6.695303 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386829 9.360413 -0.036205 4 8 0 1.081051 8.426428 4.479426 5 7 0 1.111857 11.203956 5.090588 6 7 0 2.122271 10.931486 5.941107 7 7 0 2.691554 12.622699 4.553003 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765476 4.212463 11.970508 10 6 0 3.042660 11.807038 5.579355 11 6 0 1.468291 12.209233 4.271961 12 6 0 -0.110366 10.433907 5.116127 13 6 0 -0.055272 9.193677 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366031 7.118857 3.456107 16 6 0 -1.475979 7.894148 5.808419 17 6 0 -2.183957 7.277345 8.050467 18 6 0 -0.864672 7.031821 7.769170 19 6 0 2.980412 4.692540 11.260196 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115363 6.360409 10.059266 22 6 0 0.815478 5.786781 10.908722 23 6 0 2.015185 5.282243 10.387342 24 6 0 2.268704 5.360252 9.011656 25 6 0 1.328083 5.933242 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720095 0.665689 29 6 0 0.335907 10.505880 0.054370 30 6 0 -0.782583 10.869139 0.796872 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999940 11.861961 6.080453 33 1 0 0.813880 12.605662 3.508087 34 1 0 0.898240 7.980062 5.329390 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733955 7.069979 8.957255 37 1 0 -1.029247 6.767121 10.479603 38 1 0 0.623768 5.734293 11.974972 39 1 0 3.197101 4.969616 8.608940 40 1 0 1.518946 5.987349 7.104985 41 1 0 1.958263 8.675604 2.423279 42 1 0 0.459449 10.823638 -0.974776 43 1 0 -1.569419 11.481996 0.371147 44 1 0 -0.941495 11.084443 4.839075 45 1 0 -0.251445 10.109593 6.148627 46 1 0 -0.485081 6.498886 3.638099 47 1 0 -2.260438 6.516990 3.635706 48 1 0 -1.365579 7.427191 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879321 5.595374 2.844139 0.000000 6 N 5.930894 5.179772 6.185993 3.081552 1.348539 7 N 7.626721 5.320050 5.638811 4.495311 2.190268 8 N 2.553705 5.260900 7.402024 2.757637 4.374982 9 N 9.342828 12.683480 13.136332 9.004440 10.161494 10 C 7.211359 5.838227 6.160405 4.060329 2.081009 11 C 6.590725 4.012933 5.245930 3.808229 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712555 3.806261 5.595067 2.957218 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919589 18 C 2.540648 6.346714 8.770318 4.068560 5.337431 19 C 8.183196 11.567644 12.237240 7.970466 9.162646 20 C 3.979691 7.629873 9.467412 4.744954 6.048054 21 C 4.695276 8.721831 10.824948 6.069139 7.046543 22 C 6.069271 9.946340 11.620301 6.955149 7.955142 23 C 6.759253 10.210653 11.199103 6.757364 7.996142 24 C 6.292592 9.301365 9.893383 5.599380 7.131756 25 C 4.977813 7.982410 8.956744 4.461400 6.108648 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033114 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602069 1.352690 4.066142 3.684556 3.675209 32 H 7.998601 6.913348 6.802453 4.783940 3.123112 33 H 6.772225 3.405399 5.056462 4.298939 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419136 8.734482 11.356802 6.573339 7.301459 38 H 6.765954 10.809612 12.669865 7.977462 8.806258 39 H 7.118197 9.739999 9.730065 5.786199 7.456141 40 H 4.921978 7.361052 7.945274 3.610321 5.606826 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146933 2.310669 6.149664 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648769 5.471445 2.622217 5.176641 47 H 3.462243 4.386564 6.570014 3.939971 5.954553 48 H 4.608826 3.468110 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441951 6.430448 0.000000 9 N 9.176006 11.265202 7.627345 0.000000 10 C 1.320821 1.357194 5.735717 9.952230 0.000000 11 C 2.201448 1.321481 5.662893 11.335477 2.085588 12 C 2.431634 3.599816 3.369514 10.035490 3.470106 13 C 3.293712 4.409001 2.965450 10.001893 4.286421 14 C 4.606333 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169195 10.357342 6.776708 16 C 4.710672 6.426787 1.304369 8.888139 5.981745 17 C 6.028744 8.035899 2.305422 7.756029 7.344524 18 C 5.241282 7.365351 1.377538 6.858447 6.547154 19 C 8.243396 10.390250 6.482230 1.162473 9.104499 20 C 5.629723 7.866687 2.461138 5.389760 6.853449 21 C 6.546830 8.798522 3.730683 4.829849 7.727126 22 C 7.270000 9.520745 4.875019 3.508328 8.343020 23 C 7.189884 9.401026 5.085714 2.591209 8.169786 24 C 6.363047 8.532381 4.248313 3.508925 7.344437 25 C 5.530391 7.726395 2.867737 4.831033 6.645106 26 C 4.018410 4.363598 4.421631 11.335527 4.647801 27 C 4.390744 4.473070 5.177745 11.501343 4.770322 28 C 5.474851 5.047114 6.527006 12.814548 5.615789 29 C 6.166514 5.501608 7.202099 13.905516 6.288479 30 C 5.908064 5.408615 6.683598 13.778473 6.195504 31 C 4.902781 4.859089 5.358745 12.559741 5.424610 32 H 2.100200 2.150279 6.356490 9.657254 1.081898 33 H 3.230222 2.148906 6.155657 12.278856 3.145697 34 H 3.253207 5.037145 1.906146 8.155998 4.393946 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898646 8.925597 3.349417 7.712827 8.198732 37 H 6.918956 9.124513 4.072010 5.633689 8.123646 38 H 8.103324 10.334965 5.833619 3.490891 9.145118 39 H 6.619403 8.676168 4.888211 3.492345 7.480146 40 H 5.114988 7.205240 2.520749 5.645390 6.206289 41 H 4.182226 4.544557 4.920422 10.692766 4.576309 42 H 7.113792 6.226978 8.275439 14.906972 7.113134 43 H 6.704930 6.078241 7.445182 14.691916 6.964362 44 H 3.259530 3.955644 4.080142 10.965265 4.116266 45 H 2.520537 4.186044 2.760344 9.209023 3.749202 46 H 5.634721 6.959105 2.985592 9.629331 6.662575 47 H 6.634063 7.914755 3.468625 10.539991 7.738554 48 H 6.076982 6.932221 4.175831 11.318494 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669242 4.379703 4.263925 3.667474 4.342977 19 C 10.374132 8.959117 8.918852 8.913629 9.256478 20 C 7.385881 5.359522 5.276053 4.929758 5.473960 21 C 8.379117 6.405312 6.522875 6.142224 6.763218 22 C 9.258544 7.483790 7.588471 7.339785 7.878761 23 C 9.256359 7.670940 7.620079 7.537317 7.927660 24 C 8.367432 6.824741 6.587924 6.593406 6.867905 25 C 7.389828 5.626442 5.332760 5.231843 5.558178 26 C 3.299683 2.514486 1.523586 2.534744 2.994862 27 C 3.723707 3.582587 2.532686 3.619729 3.661341 28 C 4.385134 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634281 31 C 3.660861 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211566 6.628144 7.627443 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396476 2.661601 1.921874 2.470295 3.062317 35 H 4.899377 2.735876 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870936 4.948540 5.668883 37 H 8.624912 6.561748 6.816849 6.309128 7.040358 38 H 10.098240 8.346800 8.551328 8.271062 8.857052 39 H 8.614536 7.279942 6.928154 7.069164 7.210625 40 H 6.836697 5.136350 4.614101 4.607224 4.787245 41 H 4.017989 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172668 6.057268 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810277 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544864 10.512414 7.360064 28 C 6.122626 8.522814 7.897537 11.846705 8.739653 29 C 6.573671 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719735 9.088214 31 C 4.527861 6.852908 6.606898 11.480081 7.760466 32 H 6.767809 7.946084 7.060204 8.903358 7.156349 33 H 5.721306 7.616509 7.214019 11.287451 8.078928 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638031 10.050810 9.622253 13.915464 10.609270 43 H 6.515006 8.776599 8.662070 13.615030 9.866118 44 H 3.376874 5.133297 5.001510 9.872618 6.121871 45 H 2.554098 3.920870 3.531980 8.118959 4.475595 46 H 2.763860 4.791782 4.182566 8.565565 5.078200 47 H 2.689353 4.480413 4.393033 9.430163 5.579020 48 H 3.434340 5.703709 5.399251 10.233842 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070254 9.022088 7.912764 6.702742 27 C 8.693417 9.600039 9.352074 8.129146 7.045225 28 C 10.076179 10.982951 10.710597 9.465845 8.406513 29 C 10.839119 11.845540 11.699430 10.509337 9.368656 30 C 10.323069 11.429508 11.446311 10.350887 9.121102 31 C 8.969703 10.100046 10.178342 9.135335 7.873684 32 H 7.939380 8.388134 8.110564 7.339030 6.830707 33 H 9.098605 10.063127 10.119277 9.214215 8.156443 34 H 5.101214 5.995521 5.840263 4.722357 3.528243 35 H 6.800789 8.069979 8.397440 7.540845 6.166309 36 H 2.928299 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657046 7.382049 6.399453 42 H 11.916412 12.911785 12.736761 11.526092 10.407408 43 H 11.054617 12.213258 12.313021 11.263451 10.001028 44 H 7.088680 8.245774 8.555159 7.777029 6.541178 45 H 5.419224 6.517938 6.812314 6.091332 4.901679 46 H 6.433293 7.420277 7.299578 6.144505 4.914666 47 H 6.774067 7.930398 8.086417 7.124044 5.812604 48 H 7.826018 8.928283 8.927712 7.816115 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600728 6.418579 7.181766 7.195447 33 H 3.147788 3.670841 4.079438 4.070098 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210501 37 H 8.335466 9.140076 10.509867 11.159187 10.518683 38 H 10.049665 10.625018 12.010140 12.843350 12.381211 39 H 8.134275 8.165555 9.447864 10.583823 10.567434 40 H 5.881503 6.107376 7.446205 8.457415 8.301879 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438118 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187454 3.923818 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025314 4.971965 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850807 8.751253 8.539576 5.213683 5.205115 37 H 9.141899 8.402538 9.278347 5.631263 6.814861 38 H 11.035687 9.148345 10.905961 7.020154 8.938929 39 H 9.429380 7.385271 9.487236 5.010289 8.078605 40 H 7.113877 6.458797 7.565505 2.740241 5.624275 41 H 3.368889 5.262722 4.234593 3.170633 4.520337 42 H 3.389604 7.961749 4.837075 6.929716 6.060440 43 H 2.135748 7.984880 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641732 2.557114 45 H 4.104364 4.598883 3.786520 2.554961 3.024761 46 H 4.246115 7.405612 6.244751 2.639683 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870492 5.725148 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801812 10.083007 7.316521 5.416465 42 H 11.087516 12.242317 13.914898 11.559062 9.476010 43 H 9.723337 11.167037 13.133731 11.532217 9.223541 44 H 6.023972 7.103698 9.055119 8.290415 6.096596 45 H 4.826023 5.525798 7.338633 6.660704 4.587134 46 H 5.803189 6.868352 8.444975 6.372315 4.036967 47 H 5.371117 6.958256 8.858589 7.544015 5.157535 48 H 6.700439 8.105764 9.917403 8.081604 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393295 6.056413 4.762141 4.403923 47 H 4.891527 6.870338 5.982151 4.904012 4.822615 48 H 3.550593 5.129147 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613067040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000045 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2736. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2411 2233. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000000529 0.000000306 2 9 0.000000324 0.000001042 0.000000634 3 9 -0.000000287 0.000000484 -0.000000053 4 8 -0.000000074 -0.000000052 -0.000000089 5 7 0.000000500 -0.000000164 0.000000464 6 7 0.000000620 -0.000000478 0.000000262 7 7 0.000001046 -0.000000444 0.000000608 8 7 -0.000000083 -0.000000043 -0.000000277 9 7 -0.000000484 -0.000002008 -0.000001142 10 6 0.000000839 -0.000000618 0.000000286 11 6 0.000000767 -0.000000141 0.000000549 12 6 0.000000462 0.000000219 0.000000352 13 6 0.000000024 0.000000385 0.000000146 14 6 -0.000000185 0.000000484 0.000000086 15 6 -0.000000524 0.000000861 -0.000000076 16 6 -0.000000144 0.000000462 0.000000173 17 6 -0.000000189 0.000000178 0.000000000 18 6 -0.000000175 -0.000000028 -0.000000180 19 6 -0.000000330 -0.000001730 -0.000000885 20 6 -0.000000179 -0.000000574 -0.000000406 21 6 -0.000000132 -0.000000702 -0.000000302 22 6 -0.000000232 -0.000001121 -0.000000525 23 6 -0.000000285 -0.000001345 -0.000000720 24 6 -0.000000404 -0.000001093 -0.000000772 25 6 -0.000000415 -0.000000709 -0.000000636 26 6 0.000000019 0.000000550 0.000000237 27 6 -0.000000142 0.000000413 0.000000084 28 6 -0.000000211 0.000000680 0.000000117 29 6 0.000000011 0.000000963 0.000000364 30 6 0.000000146 0.000001114 0.000000555 31 6 0.000000139 0.000000916 0.000000460 32 1 0.000000860 -0.000001020 0.000000261 33 1 0.000000800 0.000000263 0.000000669 34 1 -0.000000105 -0.000000148 -0.000000132 35 1 -0.000000022 0.000000862 0.000000319 36 1 -0.000000052 0.000000102 0.000000002 37 1 0.000000038 -0.000000608 -0.000000191 38 1 -0.000000087 -0.000001266 -0.000000531 39 1 -0.000000564 -0.000001268 -0.000000928 40 1 -0.000000452 -0.000000572 -0.000000572 41 1 -0.000000253 0.000000151 -0.000000114 42 1 -0.000000043 0.000001142 0.000000410 43 1 0.000000246 0.000001396 0.000000711 44 1 0.000000574 0.000000439 0.000000614 45 1 0.000000464 0.000000015 0.000000330 46 1 -0.000000656 0.000000536 -0.000000288 47 1 -0.000000652 0.000000974 -0.000000123 48 1 -0.000000549 0.000000970 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000592 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 0.000000039 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= 3.18D-12 DEPred=-2.28D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00299 0.00323 0.00415 0.00666 Eigenvalues --- 0.00807 0.00955 0.01122 0.01395 0.01635 Eigenvalues --- 0.01807 0.01924 0.02048 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02245 0.02262 0.02271 0.02297 0.02420 Eigenvalues --- 0.02498 0.02531 0.03249 0.04651 0.04680 Eigenvalues --- 0.04920 0.05129 0.05459 0.05554 0.05595 Eigenvalues --- 0.05794 0.05944 0.06740 0.06882 0.07279 Eigenvalues --- 0.07447 0.08560 0.08602 0.09816 0.12745 Eigenvalues --- 0.15042 0.15584 0.15774 0.15837 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16080 0.16164 0.16869 0.18274 Eigenvalues --- 0.18976 0.19412 0.20743 0.22012 0.22107 Eigenvalues --- 0.22392 0.22920 0.23279 0.23398 0.23991 Eigenvalues --- 0.24432 0.24694 0.24858 0.24918 0.25016 Eigenvalues --- 0.25131 0.25333 0.25806 0.26029 0.27460 Eigenvalues --- 0.27790 0.29515 0.29810 0.30675 0.31445 Eigenvalues --- 0.32854 0.33636 0.34451 0.34508 0.34543 Eigenvalues --- 0.34654 0.34700 0.34819 0.35335 0.35418 Eigenvalues --- 0.35419 0.35472 0.35492 0.35494 0.35657 Eigenvalues --- 0.35781 0.35949 0.35990 0.36600 0.36896 Eigenvalues --- 0.40281 0.40360 0.41044 0.41944 0.42449 Eigenvalues --- 0.43005 0.44531 0.45515 0.45955 0.46735 Eigenvalues --- 0.46850 0.46962 0.47573 0.47805 0.48106 Eigenvalues --- 0.48526 0.49040 0.49297 0.51202 0.51981 Eigenvalues --- 0.52568 0.53981 0.54444 0.56558 0.59609 Eigenvalues --- 0.62939 0.68215 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.74531862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77116318D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 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0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-1.056459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976552 6.695307 2 9 0 -1.994933 10.815067 2.800227 3 9 0 2.386820 9.360398 -0.036208 4 8 0 1.081049 8.426432 4.479428 5 7 0 1.111863 11.203956 5.090586 6 7 0 2.122269 10.931490 5.941116 7 7 0 2.691576 12.622679 4.552995 8 7 0 -0.489685 7.380882 6.490442 9 7 0 3.765482 4.212468 11.970504 10 6 0 3.042667 11.807029 5.579360 11 6 0 1.468312 12.209220 4.271949 12 6 0 -0.110365 10.433915 5.116125 13 6 0 -0.055274 9.193682 4.184160 14 6 0 -1.352876 8.342784 4.378979 15 6 0 -1.366038 7.118864 3.456113 16 6 0 -1.475981 7.894157 5.808424 17 6 0 -2.183960 7.277345 8.050469 18 6 0 -0.864674 7.031824 7.769173 19 6 0 2.980417 4.692543 11.260193 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115382 6.360370 10.059262 22 6 0 0.815461 5.786742 10.908716 23 6 0 2.015188 5.282245 10.387341 24 6 0 2.268724 5.360295 9.011660 25 6 0 1.328100 5.933285 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289556 1.978182 28 6 0 1.299768 9.720085 0.665686 29 6 0 0.335902 10.505871 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895173 10.438613 2.108432 32 1 0 3.999944 11.861951 6.080466 33 1 0 0.813911 12.605644 3.508064 34 1 0 0.898238 7.980068 5.329393 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733959 7.069976 8.957256 37 1 0 -1.029281 6.767047 10.479598 38 1 0 0.623737 5.734221 11.974962 39 1 0 3.197136 4.969692 8.608947 40 1 0 1.518978 5.987423 7.104995 41 1 0 1.958257 8.675598 2.423278 42 1 0 0.459442 10.823624 -0.974781 43 1 0 -1.569421 11.481992 0.371144 44 1 0 -0.941490 11.084454 4.839070 45 1 0 -0.251447 10.109604 6.148625 46 1 0 -0.485088 6.498892 3.638103 47 1 0 -2.260445 6.516998 3.635715 48 1 0 -1.365588 7.427196 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792525 0.000000 5 N 5.441310 3.879325 5.595377 2.844134 0.000000 6 N 5.930893 5.179777 6.186010 3.081555 1.348539 7 N 7.626729 5.320059 5.638807 4.495298 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374980 9 N 9.342829 12.683481 13.136325 9.004438 10.161490 10 C 7.211361 5.838235 6.160418 4.060324 2.081009 11 C 6.590736 4.012941 5.245918 3.808215 1.344537 12 C 4.083924 3.010026 5.825367 2.419677 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712551 3.806259 5.595063 2.957219 5.049700 16 C 1.734644 4.224958 7.157570 2.930520 4.262276 17 C 1.713058 6.333738 9.519742 4.973230 5.919597 18 C 2.540648 6.346718 8.770316 4.068561 5.337434 19 C 8.183197 11.567645 12.237234 7.970464 9.162643 20 C 3.979691 7.629877 9.467409 4.744954 6.048056 21 C 4.695275 8.721847 10.824957 6.069152 7.046573 22 C 6.069271 9.946354 11.620308 6.955160 7.955168 23 C 6.759254 10.210655 11.199098 6.757363 7.996140 24 C 6.292594 9.301354 9.893365 5.599365 7.131726 25 C 4.977815 7.982399 8.956726 4.461383 6.108616 26 C 5.260833 2.372492 3.623977 2.357389 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945753 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602072 1.352690 4.066142 3.684555 3.675213 32 H 7.998599 6.913356 6.802473 4.783938 3.123112 33 H 6.772242 3.405408 5.056434 4.298921 2.134920 34 H 4.097114 4.775388 5.736799 0.977293 3.239771 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036986 6.843337 37 H 4.419135 8.734511 11.356821 6.573362 7.301514 38 H 6.765953 10.809634 12.669879 7.977479 8.806298 39 H 7.118199 9.739980 9.730036 5.786173 7.456089 40 H 4.921981 7.361028 7.945243 3.610284 5.606764 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112199 43 H 7.364058 2.554662 4.507654 5.765365 5.435047 44 H 4.146948 2.310669 6.149663 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471438 2.622217 5.176638 47 H 3.462235 4.386563 6.570009 3.939971 5.954552 48 H 4.608822 3.468106 4.877587 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430441 0.000000 9 N 9.175998 11.265185 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952213 0.000000 11 C 2.201448 1.321481 5.662889 11.335466 2.085588 12 C 2.431634 3.599816 3.369517 10.035493 3.470106 13 C 3.293716 4.408996 2.965450 10.001892 4.286421 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169195 10.357341 6.776706 16 C 4.710669 6.426785 1.304369 8.888139 5.981740 17 C 6.028744 8.035906 2.305422 7.756031 7.344525 18 C 5.241279 7.365350 1.377538 6.858448 6.547150 19 C 8.243388 10.390235 6.482229 1.162473 9.104484 20 C 5.629720 7.866682 2.461138 5.389761 6.853443 21 C 6.546857 8.798552 3.730687 4.829849 7.727152 22 C 7.270022 9.520769 4.875022 3.508328 8.343041 23 C 7.189878 9.401014 5.085714 2.591209 8.169773 24 C 6.363010 8.532334 4.248309 3.508925 7.344388 25 C 5.530351 7.726348 2.867733 4.831033 6.645058 26 C 4.018420 4.363596 4.421631 11.335525 4.647807 27 C 4.390757 4.473065 5.177743 11.501339 4.770331 28 C 5.474867 5.047113 6.527005 12.814543 5.615801 29 C 6.166529 5.501612 7.202098 13.905513 6.288493 30 C 5.908075 5.408623 6.683597 13.778471 6.195517 31 C 4.902790 4.859095 5.358745 12.559740 5.424619 32 H 2.100200 2.150279 6.356480 9.657232 1.081898 33 H 3.230222 2.148906 6.155654 12.278847 3.145697 34 H 3.253206 5.037132 1.906145 8.155996 4.393938 35 H 5.082949 6.123602 3.320578 10.941044 6.138347 36 H 6.898647 8.925607 3.349417 7.712831 8.198735 37 H 6.919008 9.124573 4.072017 5.633688 8.123701 38 H 8.103363 10.335009 5.833623 3.490891 9.145159 39 H 6.619342 8.676091 4.888205 3.492345 7.480069 40 H 5.114916 7.205159 2.520740 5.645390 6.206207 41 H 4.182240 4.544547 4.920420 10.692760 4.576315 42 H 7.113807 6.226984 8.275437 14.906968 7.113150 43 H 6.704940 6.078252 7.445183 14.691915 6.964376 44 H 3.259528 3.955647 4.080148 10.965271 4.116267 45 H 2.520532 4.186045 2.760348 9.209029 3.749200 46 H 5.634722 6.959094 2.985593 9.629330 6.662571 47 H 6.634063 7.914750 3.468624 10.539990 7.738552 48 H 6.076986 6.932216 4.175832 11.318493 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519009 1.503241 2.479220 17 C 7.206920 4.782688 4.811653 3.912249 4.669285 18 C 6.669245 4.379711 4.263928 3.667474 4.342975 19 C 10.374123 8.959121 8.918852 8.913629 9.256477 20 C 7.385881 5.359529 5.276055 4.929758 5.473958 21 C 8.379148 6.405342 6.522890 6.142228 6.763212 22 C 9.258570 7.483815 7.588483 7.339788 7.878755 23 C 9.256353 7.670944 7.620079 7.537317 7.927659 24 C 8.367394 6.824725 6.587912 6.593402 6.867908 25 C 7.389790 5.626422 5.332746 5.231839 5.558182 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723696 3.582587 2.532686 3.619728 3.661338 28 C 4.385125 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121834 5.093161 30 C 4.351844 4.392866 3.848358 4.420316 4.634277 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396464 2.661602 1.921875 2.470296 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624971 6.561796 6.816875 6.309137 7.040349 38 H 10.098283 8.346836 8.551347 8.271067 8.857044 39 H 8.614473 7.279910 6.928131 7.069157 7.210631 40 H 6.836627 5.136307 4.614071 4.607215 4.787256 41 H 4.017973 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172666 6.057264 43 H 4.997296 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732480 4.175699 46 H 6.068391 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281204 6.755867 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122625 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088215 31 C 4.527862 6.852911 6.606900 11.480080 7.760468 32 H 6.767803 7.946081 7.060196 8.903337 7.156339 33 H 5.721308 7.616524 7.214025 11.287445 8.078931 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183319 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591099 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893309 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776602 8.662072 13.615030 9.866120 44 H 3.376881 5.133313 5.001522 9.872624 6.121881 45 H 2.554100 3.920881 3.531990 8.118966 4.475604 46 H 2.763860 4.791777 4.182564 8.565563 5.078198 47 H 2.689352 4.480405 4.393028 9.430161 5.579015 48 H 3.434340 5.703705 5.399249 10.233841 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070265 9.022088 7.912750 6.702727 27 C 8.693428 9.600047 9.352071 8.129130 7.045209 28 C 10.076189 10.982959 10.710593 9.465829 8.406497 29 C 10.839131 11.845550 11.699428 10.509322 9.368641 30 C 10.323083 11.429520 11.446310 10.350874 9.121088 31 C 8.969718 10.100058 10.178343 9.135322 7.873671 32 H 7.939403 8.388153 8.110546 7.338975 6.830654 33 H 9.098639 10.063155 10.119273 9.214181 8.156408 34 H 5.101226 5.995530 5.840262 4.722344 3.528227 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657042 7.382032 6.399435 42 H 11.916424 12.911794 12.736759 11.526077 10.407393 43 H 11.054632 12.213270 12.313021 11.263439 10.001015 44 H 7.088712 8.245801 8.555167 7.777016 6.541163 45 H 5.419257 6.517967 6.812322 6.091318 4.901662 46 H 6.433285 7.420269 7.299576 6.144510 4.914672 47 H 6.774052 7.930386 8.086415 7.124052 5.812613 48 H 7.826013 8.928279 8.927711 7.816117 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600741 6.418596 7.181785 7.195462 33 H 3.147772 3.670816 4.079413 4.070081 3.593723 34 H 3.193343 3.609399 4.993900 5.875525 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335491 9.140098 10.509889 11.159210 10.518708 38 H 10.049683 10.625034 12.010156 12.843367 12.381230 39 H 8.134251 8.165527 9.447837 10.583798 10.567411 40 H 5.881473 6.107344 7.446174 8.457387 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221124 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923813 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025307 4.971952 0.000000 35 H 2.829409 7.117599 4.766681 3.474743 0.000000 36 H 7.850811 8.751251 8.539595 5.213685 5.205115 37 H 9.141925 8.402590 9.278408 5.631284 6.814872 38 H 11.035706 9.148385 10.906007 7.020169 8.938936 39 H 9.429358 7.385185 9.487177 5.010266 8.078597 40 H 7.113850 6.458710 7.565440 2.740204 5.624265 41 H 3.368889 5.262733 4.234566 3.170631 4.520337 42 H 3.389604 7.961770 4.837058 6.929715 6.060440 43 H 2.135748 7.984896 4.096722 6.552637 4.572602 44 H 2.806357 5.153963 2.677130 3.641735 2.557117 45 H 4.104363 4.598880 3.786524 2.554964 3.024758 46 H 4.246112 7.405609 6.244735 2.639684 3.062175 47 H 4.424435 8.587072 6.821992 3.871227 2.512315 48 H 3.062601 7.870495 5.725136 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801831 10.083021 7.316492 5.416431 42 H 11.087517 12.242341 13.914915 11.559036 9.475982 43 H 9.723340 11.167063 13.133751 11.532195 9.223516 44 H 6.023988 7.103751 9.055158 8.290387 6.096561 45 H 4.826034 5.525852 7.338673 6.660675 4.587093 46 H 5.803184 6.868341 8.444965 6.372324 4.036982 47 H 5.371108 6.958234 8.858571 7.544030 5.157557 48 H 6.700434 8.105759 9.917397 8.081608 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490527 6.393289 6.056408 4.762143 4.403924 47 H 4.891523 6.870334 5.982149 4.904015 4.822615 48 H 3.550591 5.129142 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614406669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000028 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1605 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2411 2233. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000073 0.000000613 0.000000161 2 9 0.000000328 0.000001050 0.000000620 3 9 -0.000000304 0.000000507 -0.000000052 4 8 -0.000000129 0.000000032 -0.000000169 5 7 0.000000746 -0.000000022 0.000000336 6 7 0.000000642 -0.000000548 0.000000353 7 7 0.000000796 -0.000000361 0.000000393 8 7 -0.000000280 0.000000082 -0.000000017 9 7 -0.000000428 -0.000002039 -0.000001090 10 6 0.000000773 -0.000000823 0.000000397 11 6 0.000000751 -0.000000027 0.000000621 12 6 0.000000475 0.000000083 0.000000383 13 6 0.000000086 0.000000382 0.000000153 14 6 -0.000000120 0.000000617 0.000000145 15 6 -0.000000537 0.000000740 -0.000000100 16 6 -0.000000098 0.000000318 -0.000000006 17 6 0.000000047 0.000000166 -0.000000031 18 6 -0.000000115 -0.000000253 -0.000000115 19 6 -0.000000436 -0.000001688 -0.000000979 20 6 -0.000000234 -0.000000492 -0.000000355 21 6 -0.000000073 -0.000000741 -0.000000411 22 6 -0.000000065 -0.000001116 -0.000000577 23 6 -0.000000393 -0.000001275 -0.000000762 24 6 -0.000000499 -0.000001131 -0.000000741 25 6 -0.000000348 -0.000000765 -0.000000500 26 6 0.000000040 0.000000558 0.000000216 27 6 -0.000000125 0.000000431 0.000000043 28 6 -0.000000157 0.000000609 0.000000175 29 6 -0.000000019 0.000001001 0.000000336 30 6 0.000000128 0.000001128 0.000000534 31 6 0.000000128 0.000000927 0.000000475 32 1 0.000000908 -0.000000997 0.000000277 33 1 0.000000849 0.000000229 0.000000741 34 1 -0.000000207 -0.000000113 -0.000000077 35 1 -0.000000003 0.000000881 0.000000321 36 1 -0.000000016 0.000000114 0.000000051 37 1 0.000000031 -0.000000559 -0.000000188 38 1 -0.000000065 -0.000001251 -0.000000542 39 1 -0.000000591 -0.000001283 -0.000000904 40 1 -0.000000480 -0.000000612 -0.000000573 41 1 -0.000000256 0.000000169 -0.000000134 42 1 -0.000000036 0.000001143 0.000000404 43 1 0.000000246 0.000001395 0.000000717 44 1 0.000000574 0.000000415 0.000000563 45 1 0.000000445 0.000000035 0.000000361 46 1 -0.000000674 0.000000538 -0.000000298 47 1 -0.000000674 0.000000956 -0.000000129 48 1 -0.000000557 0.000000975 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000036 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 1.86D-11 DEPred=-1.06D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00294 0.00323 0.00412 0.00655 Eigenvalues --- 0.00809 0.00959 0.01128 0.01394 0.01635 Eigenvalues --- 0.01806 0.01925 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02422 Eigenvalues --- 0.02498 0.02530 0.03251 0.04656 0.04679 Eigenvalues --- 0.04943 0.05134 0.05458 0.05553 0.05595 Eigenvalues --- 0.05815 0.05955 0.06741 0.06881 0.07283 Eigenvalues --- 0.07445 0.08572 0.08602 0.09822 0.12742 Eigenvalues --- 0.15010 0.15583 0.15777 0.15853 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16081 0.16162 0.16854 0.18333 Eigenvalues --- 0.19007 0.19421 0.20743 0.22017 0.22164 Eigenvalues --- 0.22416 0.22922 0.23279 0.23405 0.23988 Eigenvalues --- 0.24437 0.24688 0.24853 0.24919 0.25013 Eigenvalues --- 0.25131 0.25334 0.25806 0.26056 0.27418 Eigenvalues --- 0.27789 0.29512 0.29802 0.30651 0.31441 Eigenvalues --- 0.32844 0.33627 0.34454 0.34508 0.34546 Eigenvalues --- 0.34668 0.34699 0.34819 0.35335 0.35418 Eigenvalues --- 0.35420 0.35472 0.35493 0.35494 0.35656 Eigenvalues --- 0.35785 0.35946 0.35986 0.36600 0.36903 Eigenvalues --- 0.40286 0.40365 0.41034 0.41942 0.42451 Eigenvalues --- 0.43000 0.44528 0.45513 0.46010 0.46738 Eigenvalues --- 0.46855 0.46961 0.47574 0.47807 0.48105 Eigenvalues --- 0.48508 0.49024 0.49337 0.51203 0.51975 Eigenvalues --- 0.52582 0.53980 0.54445 0.56547 0.59613 Eigenvalues --- 0.62907 0.68233 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=-2.30478660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78957862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -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=-8.595586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976551 6.695304 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386828 9.360412 -0.036205 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111857 11.203956 5.090588 6 7 0 2.122271 10.931488 5.941107 7 7 0 2.691556 12.622698 4.553001 8 7 0 -0.489684 7.380875 6.490438 9 7 0 3.765476 4.212462 11.970508 10 6 0 3.042660 11.807038 5.579355 11 6 0 1.468292 12.209233 4.271960 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352873 8.342777 4.378975 15 6 0 -1.366031 7.118858 3.456108 16 6 0 -1.475979 7.894149 5.808419 17 6 0 -2.183957 7.277346 8.050467 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980412 4.692539 11.260195 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115365 6.360405 10.059265 22 6 0 0.815476 5.786777 10.908721 23 6 0 2.015185 5.282242 10.387342 24 6 0 2.268706 5.360255 9.011656 25 6 0 1.328084 5.933246 8.170915 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665689 29 6 0 0.335906 10.505879 0.054370 30 6 0 -0.782583 10.869138 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999940 11.861961 6.080454 33 1 0 0.813883 12.605661 3.508084 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211522 8.977193 4.142400 36 1 0 -2.733955 7.069979 8.957255 37 1 0 -1.029250 6.767114 10.479603 38 1 0 0.623765 5.734286 11.974971 39 1 0 3.197104 4.969622 8.608941 40 1 0 1.518949 5.987356 7.104986 41 1 0 1.958263 8.675604 2.423279 42 1 0 0.459448 10.823636 -0.974776 43 1 0 -1.569420 11.481994 0.371147 44 1 0 -0.941495 11.084444 4.839074 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485081 6.498887 3.638100 47 1 0 -2.260438 6.516990 3.635708 48 1 0 -1.365580 7.427191 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879321 5.595374 2.844139 0.000000 6 N 5.930893 5.179773 6.185995 3.081552 1.348539 7 N 7.626721 5.320051 5.638810 4.495310 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374982 9 N 9.342828 12.683480 13.136332 9.004441 10.161495 10 C 7.211359 5.838228 6.160406 4.060328 2.081009 11 C 6.590725 4.012933 5.245929 3.808228 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712555 3.806261 5.595067 2.957218 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346715 8.770318 4.068561 5.337432 19 C 8.183196 11.567644 12.237240 7.970466 9.162648 20 C 3.979691 7.629874 9.467412 4.744954 6.048055 21 C 4.695276 8.721833 10.824949 6.069140 7.046546 22 C 6.069271 9.946341 11.620302 6.955150 7.955146 23 C 6.759253 10.210653 11.199103 6.757365 7.996143 24 C 6.292592 9.301364 9.893381 5.599379 7.131754 25 C 4.977813 7.982409 8.956742 4.461398 6.108646 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648034 3.654773 28 C 7.588153 4.075574 1.343024 4.033114 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998600 6.913348 6.802455 4.783940 3.123112 33 H 6.772227 3.405400 5.056460 4.298938 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239775 35 H 2.843510 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419136 8.734485 11.356804 6.573341 7.301465 38 H 6.765953 10.809615 12.669867 7.977464 8.806263 39 H 7.118197 9.739998 9.730063 5.786197 7.456137 40 H 4.921978 7.361050 7.945271 3.610318 5.606821 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112195 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146934 2.310669 6.149664 3.359328 2.072148 45 H 3.494179 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648768 5.471444 2.622217 5.176641 47 H 3.462243 4.386563 6.570013 3.939971 5.954553 48 H 4.608826 3.468109 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441951 6.430448 0.000000 9 N 9.176007 11.265202 7.627345 0.000000 10 C 1.320821 1.357194 5.735717 9.952230 0.000000 11 C 2.201448 1.321481 5.662893 11.335477 2.085588 12 C 2.431634 3.599816 3.369514 10.035491 3.470106 13 C 3.293712 4.409000 2.965450 10.001893 4.286420 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169195 10.357341 6.776708 16 C 4.710672 6.426787 1.304369 8.888139 5.981744 17 C 6.028744 8.035899 2.305422 7.756030 7.344524 18 C 5.241282 7.365351 1.377538 6.858447 6.547154 19 C 8.243397 10.390251 6.482230 1.162473 9.104500 20 C 5.629724 7.866687 2.461138 5.389760 6.853449 21 C 6.546834 8.798526 3.730683 4.829849 7.727129 22 C 7.270003 9.520749 4.875019 3.508328 8.343023 23 C 7.189885 9.401026 5.085714 2.591209 8.169786 24 C 6.363045 8.532378 4.248312 3.508925 7.344434 25 C 5.530389 7.726391 2.867737 4.831033 6.645102 26 C 4.018411 4.363597 4.421632 11.335527 4.647801 27 C 4.390745 4.473069 5.177745 11.501343 4.770322 28 C 5.474853 5.047114 6.527006 12.814548 5.615790 29 C 6.166516 5.501608 7.202099 13.905516 6.288480 30 C 5.908065 5.408616 6.683598 13.778474 6.195505 31 C 4.902782 4.859090 5.358745 12.559741 5.424610 32 H 2.100201 2.150279 6.356489 9.657254 1.081898 33 H 3.230222 2.148906 6.155657 12.278856 3.145697 34 H 3.253207 5.037144 1.906146 8.155998 4.393945 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898646 8.925598 3.349417 7.712827 8.198732 37 H 6.918962 9.124520 4.072010 5.633689 8.123651 38 H 8.103329 10.334970 5.833620 3.490891 9.145123 39 H 6.619399 8.676162 4.888210 3.492345 7.480140 40 H 5.114983 7.205234 2.520748 5.645390 6.206283 41 H 4.182227 4.544556 4.920422 10.692766 4.576309 42 H 7.113793 6.226978 8.275439 14.906972 7.113136 43 H 6.704931 6.078242 7.445182 14.691916 6.964364 44 H 3.259530 3.955644 4.080143 10.965266 4.116266 45 H 2.520536 4.186044 2.760345 9.209025 3.749202 46 H 5.634721 6.959104 2.985592 9.629330 6.662574 47 H 6.634063 7.914754 3.468624 10.539990 7.738554 48 H 6.076982 6.932220 4.175831 11.318493 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669242 4.379704 4.263926 3.667474 4.342976 19 C 10.374133 8.959119 8.918852 8.913629 9.256477 20 C 7.385881 5.359524 5.276054 4.929758 5.473959 21 C 8.379120 6.405316 6.522877 6.142224 6.763217 22 C 9.258548 7.483793 7.588473 7.339785 7.878760 23 C 9.256359 7.670941 7.620079 7.537317 7.927659 24 C 8.367430 6.824741 6.587923 6.593406 6.867904 25 C 7.389826 5.626441 5.332759 5.231843 5.558178 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619729 3.661341 28 C 4.385133 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585266 4.860603 5.904213 34 H 4.396475 2.661601 1.921874 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624918 6.561753 6.816851 6.309128 7.040357 38 H 10.098245 8.346804 8.551330 8.271062 8.857051 39 H 8.614532 7.279940 6.928152 7.069163 7.210624 40 H 6.836692 5.136347 4.614099 4.607223 4.787246 41 H 4.017987 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544864 10.512414 7.360064 28 C 6.122626 8.522814 7.897537 11.846705 8.739653 29 C 6.573671 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719735 9.088214 31 C 4.527861 6.852908 6.606898 11.480081 7.760467 32 H 6.767808 7.946083 7.060203 8.903358 7.156349 33 H 5.721306 7.616510 7.214020 11.287452 8.078929 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685834 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638031 10.050810 9.622253 13.915464 10.609270 43 H 6.515006 8.776599 8.662070 13.615030 9.866118 44 H 3.376875 5.133299 5.001511 9.872619 6.121873 45 H 2.554098 3.920871 3.531982 8.118961 4.475596 46 H 2.763860 4.791781 4.182566 8.565563 5.078199 47 H 2.689353 4.480412 4.393032 9.430162 5.579018 48 H 3.434340 5.703709 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022089 7.912763 6.702741 27 C 8.693419 9.600040 9.352074 8.129145 7.045224 28 C 10.076180 10.982952 10.710596 9.465844 8.406512 29 C 10.839120 11.845541 11.699430 10.509336 9.368655 30 C 10.323071 11.429510 11.446311 10.350886 9.121101 31 C 8.969705 10.100047 10.178343 9.135334 7.873683 32 H 7.939383 8.388137 8.110564 7.339026 6.830704 33 H 9.098609 10.063131 10.119277 9.214213 8.156440 34 H 5.101216 5.995522 5.840263 4.722357 3.528242 35 H 6.800790 8.069979 8.397441 7.540844 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657046 7.382048 6.399452 42 H 11.916414 12.911786 12.736761 11.526091 10.407407 43 H 11.054619 12.213259 12.313021 11.263450 10.001027 44 H 7.088683 8.245777 8.555161 7.777028 6.541177 45 H 5.419228 6.517942 6.812316 6.091332 4.901679 46 H 6.433291 7.420275 7.299577 6.144504 4.914666 47 H 6.774065 7.930396 8.086416 7.124044 5.812604 48 H 7.826017 8.928282 8.927711 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418580 7.181768 7.195448 33 H 3.147786 3.670839 4.079436 4.070097 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210501 37 H 8.335468 9.140078 10.509869 11.159189 10.518685 38 H 10.049667 10.625020 12.010142 12.843352 12.381213 39 H 8.134273 8.165552 9.447862 10.583821 10.567432 40 H 5.881500 6.107373 7.446202 8.457413 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221128 47 H 4.004046 4.723085 5.635246 5.956359 5.402244 48 H 2.662851 3.187454 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025313 4.971964 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850808 8.751253 8.539577 5.213683 5.205115 37 H 9.141901 8.402544 9.278353 5.631265 6.814863 38 H 11.035689 9.148350 10.905967 7.020156 8.938929 39 H 9.429378 7.385265 9.487232 5.010288 8.078604 40 H 7.113874 6.458791 7.565500 2.740238 5.624274 41 H 3.368889 5.262722 4.234591 3.170633 4.520337 42 H 3.389604 7.961751 4.837073 6.929716 6.060440 43 H 2.135748 7.984881 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641732 2.557114 45 H 4.104364 4.598883 3.786521 2.554961 3.024761 46 H 4.246115 7.405611 6.244750 2.639683 3.062176 47 H 4.424437 8.587074 6.821997 3.871226 2.512315 48 H 3.062604 7.870492 5.725147 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801814 10.083008 7.316518 5.416462 42 H 11.087516 12.242320 13.914900 11.559060 9.476007 43 H 9.723337 11.167039 13.133733 11.532215 9.223539 44 H 6.023973 7.103704 9.055123 8.290413 6.096594 45 H 4.826024 5.525804 7.338638 6.660702 4.587131 46 H 5.803188 6.868350 8.444973 6.372315 4.036967 47 H 5.371116 6.958253 8.858587 7.544015 5.157536 48 H 6.700439 8.105763 9.917402 8.081603 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393294 6.056412 4.762141 4.403923 47 H 4.891527 6.870337 5.982151 4.904012 4.822615 48 H 3.550592 5.129147 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613114399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000024 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1329 708. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000031 0.000000533 0.000000281 2 9 0.000000314 0.000001054 0.000000635 3 9 -0.000000294 0.000000487 -0.000000047 4 8 -0.000000089 -0.000000038 -0.000000082 5 7 0.000000525 -0.000000230 0.000000518 6 7 0.000000570 -0.000000426 0.000000183 7 7 0.000001107 -0.000000406 0.000000597 8 7 -0.000000138 -0.000000026 -0.000000290 9 7 -0.000000439 -0.000002032 -0.000001102 10 6 0.000000831 -0.000000643 0.000000318 11 6 0.000000754 -0.000000172 0.000000586 12 6 0.000000483 0.000000232 0.000000373 13 6 0.000000022 0.000000376 0.000000149 14 6 -0.000000186 0.000000545 0.000000095 15 6 -0.000000522 0.000000835 -0.000000082 16 6 -0.000000107 0.000000430 0.000000149 17 6 -0.000000196 0.000000158 0.000000022 18 6 -0.000000185 -0.000000008 -0.000000210 19 6 -0.000000576 -0.000001587 -0.000001110 20 6 -0.000000180 -0.000000570 -0.000000376 21 6 -0.000000108 -0.000000740 -0.000000231 22 6 -0.000000061 -0.000001189 -0.000000589 23 6 -0.000000226 -0.000001377 -0.000000655 24 6 -0.000000430 -0.000001116 -0.000000586 25 6 -0.000000340 -0.000000742 -0.000000621 26 6 0.000000012 0.000000549 0.000000240 27 6 -0.000000149 0.000000416 0.000000082 28 6 -0.000000192 0.000000668 0.000000110 29 6 -0.000000003 0.000000972 0.000000367 30 6 0.000000140 0.000001117 0.000000552 31 6 0.000000155 0.000000910 0.000000450 32 1 0.000000856 -0.000001010 0.000000252 33 1 0.000000789 0.000000270 0.000000645 34 1 -0.000000096 -0.000000150 -0.000000140 35 1 -0.000000018 0.000000857 0.000000323 36 1 -0.000000042 0.000000104 0.000000005 37 1 0.000000019 -0.000000604 -0.000000202 38 1 -0.000000105 -0.000001267 -0.000000566 39 1 -0.000000587 -0.000001238 -0.000000933 40 1 -0.000000459 -0.000000554 -0.000000589 41 1 -0.000000243 0.000000146 -0.000000116 42 1 -0.000000042 0.000001140 0.000000412 43 1 0.000000250 0.000001394 0.000000714 44 1 0.000000564 0.000000438 0.000000607 45 1 0.000000457 0.000000017 0.000000321 46 1 -0.000000660 0.000000533 -0.000000290 47 1 -0.000000657 0.000000972 -0.000000122 48 1 -0.000000551 0.000000972 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000050 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= 4.55D-12 DEPred=-8.60D-12 R=-5.29D-01 Trust test=-5.29D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00302 0.00323 0.00415 0.00672 Eigenvalues --- 0.00806 0.00953 0.01116 0.01398 0.01635 Eigenvalues --- 0.01807 0.01925 0.02047 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02235 0.02238 Eigenvalues --- 0.02245 0.02262 0.02272 0.02297 0.02419 Eigenvalues --- 0.02498 0.02530 0.03248 0.04651 0.04681 Eigenvalues --- 0.04901 0.05128 0.05460 0.05555 0.05594 Eigenvalues --- 0.05791 0.05941 0.06743 0.06881 0.07281 Eigenvalues --- 0.07449 0.08557 0.08603 0.09811 0.12751 Eigenvalues --- 0.15066 0.15586 0.15773 0.15825 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16081 0.16163 0.16873 0.18240 Eigenvalues --- 0.18982 0.19414 0.20760 0.22003 0.22075 Eigenvalues --- 0.22380 0.22924 0.23277 0.23401 0.23993 Eigenvalues --- 0.24430 0.24691 0.24854 0.24918 0.25015 Eigenvalues --- 0.25132 0.25336 0.25809 0.26030 0.27458 Eigenvalues --- 0.27797 0.29519 0.29811 0.30677 0.31451 Eigenvalues --- 0.32854 0.33634 0.34449 0.34508 0.34542 Eigenvalues --- 0.34642 0.34698 0.34819 0.35336 0.35417 Eigenvalues --- 0.35420 0.35473 0.35492 0.35495 0.35658 Eigenvalues --- 0.35783 0.35954 0.35991 0.36601 0.36898 Eigenvalues --- 0.40278 0.40367 0.40974 0.41936 0.42454 Eigenvalues --- 0.43007 0.44526 0.45512 0.46009 0.46749 Eigenvalues --- 0.46849 0.46964 0.47577 0.47805 0.48106 Eigenvalues --- 0.48524 0.49053 0.49298 0.51143 0.51960 Eigenvalues --- 0.52547 0.53979 0.54428 0.56558 0.59612 Eigenvalues --- 0.62967 0.68216 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.02092946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77130427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.056632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976552 6.695309 2 9 0 -1.994933 10.815070 2.800228 3 9 0 2.386814 9.360389 -0.036211 4 8 0 1.081048 8.426434 4.479428 5 7 0 1.111867 11.203955 5.090585 6 7 0 2.122268 10.931490 5.941120 7 7 0 2.691588 12.622670 4.552992 8 7 0 -0.489686 7.380886 6.490444 9 7 0 3.765484 4.212471 11.970504 10 6 0 3.042671 11.807024 5.579364 11 6 0 1.468323 12.209213 4.271943 12 6 0 -0.110363 10.433918 5.116123 13 6 0 -0.055275 9.193684 4.184160 14 6 0 -1.352877 8.342788 4.378981 15 6 0 -1.366042 7.118868 3.456115 16 6 0 -1.475981 7.894160 5.808426 17 6 0 -2.183962 7.277343 8.050469 18 6 0 -0.864675 7.031825 7.769174 19 6 0 2.980419 4.692546 11.260193 20 6 0 0.122897 6.437263 8.679398 21 6 0 -0.115391 6.360350 10.059260 22 6 0 0.815452 5.786723 10.908714 23 6 0 2.015189 5.282247 10.387341 24 6 0 2.268734 5.360317 9.011663 25 6 0 1.328110 5.933306 8.170924 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185274 9.289553 1.978180 28 6 0 1.299764 9.720080 0.665684 29 6 0 0.335898 10.505866 0.054365 30 6 0 -0.782588 10.869133 0.796868 31 6 0 -0.895174 10.438614 2.108431 32 1 0 3.999946 11.861946 6.080473 33 1 0 0.813927 12.605635 3.508053 34 1 0 0.898237 7.980070 5.329393 35 1 0 -2.211526 8.977206 4.142408 36 1 0 -2.733961 7.069973 8.957255 37 1 0 -1.029299 6.767010 10.479595 38 1 0 0.623721 5.734186 11.974957 39 1 0 3.197153 4.969731 8.608952 40 1 0 1.518995 5.987459 7.105000 41 1 0 1.958253 8.675594 2.423277 42 1 0 0.459438 10.823618 -0.974783 43 1 0 -1.569423 11.481992 0.371142 44 1 0 -0.941487 11.084460 4.839067 45 1 0 -0.251447 10.109609 6.148624 46 1 0 -0.485093 6.498895 3.638104 47 1 0 -2.260449 6.517002 3.635719 48 1 0 -1.365594 7.427200 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710037 5.418597 0.000000 4 O 4.634527 4.241103 4.792525 0.000000 5 N 5.441315 3.879327 5.595379 2.844132 0.000000 6 N 5.930894 5.179778 6.186019 3.081557 1.348539 7 N 7.626734 5.320063 5.638808 4.495292 2.190268 8 N 2.553705 5.260902 7.402021 2.757636 4.374978 9 N 9.342829 12.683481 13.136324 9.004438 10.161487 10 C 7.211363 5.838238 6.160427 4.060322 2.081010 11 C 6.590743 4.012944 5.245914 3.808208 1.344537 12 C 4.083929 3.010025 5.825368 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002812 5.874924 2.437432 3.842867 15 C 3.712548 3.806259 5.595060 2.957220 5.049700 16 C 1.734644 4.224959 7.157569 2.930520 4.262276 17 C 1.713058 6.333741 9.519741 4.973231 5.919601 18 C 2.540648 6.346720 8.770315 4.068562 5.337436 19 C 8.183197 11.567646 12.237232 7.970464 9.162640 20 C 3.979691 7.629878 9.467409 4.744955 6.048057 21 C 4.695275 8.721855 10.824962 6.069159 7.046588 22 C 6.069271 9.946360 11.620312 6.955165 7.955179 23 C 6.759254 10.210656 11.199097 6.757363 7.996138 24 C 6.292595 9.301350 9.893359 5.599359 7.131710 25 C 4.977816 7.982394 8.956719 4.461375 6.108600 26 C 5.260835 2.372492 3.623977 2.357389 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654776 28 C 7.588153 4.075574 1.343024 4.033113 4.670861 29 C 7.835310 3.614989 2.350868 4.945753 5.143246 30 C 6.922377 2.342254 3.607692 4.795954 4.705006 31 C 5.602074 1.352690 4.066142 3.684555 3.675215 32 H 7.998600 6.913359 6.802485 4.783937 3.123112 33 H 6.772251 3.405412 5.056422 4.298912 2.134920 34 H 4.097114 4.775388 5.736798 0.977292 3.239769 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447739 7.244370 10.599565 6.036987 6.843342 37 H 4.419135 8.734524 11.356831 6.573374 7.301540 38 H 6.765952 10.809643 12.669886 7.977487 8.806318 39 H 7.118200 9.739971 9.730024 5.786162 7.456063 40 H 4.921983 7.361018 7.945230 3.610267 5.606733 41 H 6.555322 4.510779 2.588762 2.249295 3.771408 42 H 8.869010 4.502745 2.595523 5.990102 6.112202 43 H 7.364060 2.554662 4.507654 5.765365 5.435049 44 H 4.146956 2.310668 6.149662 3.359328 2.072149 45 H 3.494190 3.840466 6.765644 2.719344 2.043445 46 H 4.204444 4.648766 5.471434 2.622218 5.176637 47 H 3.462230 4.386563 6.570006 3.939972 5.954552 48 H 4.608819 3.468106 4.877585 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175993 11.265176 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952204 0.000000 11 C 2.201448 1.321481 5.662887 11.335461 2.085588 12 C 2.431634 3.599817 3.369518 10.035494 3.470106 13 C 3.293717 4.408995 2.965451 10.001892 4.286421 14 C 4.606332 5.891126 2.475606 10.044320 5.723871 15 C 5.734078 6.925268 3.169196 10.357342 6.776707 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028744 8.035910 2.305422 7.756032 7.344526 18 C 5.241278 7.365350 1.377538 6.858448 6.547148 19 C 8.243383 10.390227 6.482229 1.162473 9.104476 20 C 5.629718 7.866680 2.461138 5.389761 6.853439 21 C 6.546870 8.798566 3.730689 4.829848 7.727165 22 C 7.270033 9.520780 4.875023 3.508327 8.343051 23 C 7.189874 9.401008 5.085714 2.591209 8.169766 24 C 6.362991 8.532310 4.248308 3.508925 7.344364 25 C 5.530331 7.726325 2.867731 4.831033 6.645034 26 C 4.018424 4.363597 4.421631 11.335524 4.647811 27 C 4.390764 4.473065 5.177743 11.501338 4.770336 28 C 5.474875 5.047115 6.527004 12.814542 5.615809 29 C 6.166536 5.501616 7.202097 13.905512 6.288501 30 C 5.908080 5.408628 6.683597 13.778471 6.195524 31 C 4.902794 4.859098 5.358746 12.559740 5.424624 32 H 2.100200 2.150279 6.356475 9.657221 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253205 5.037126 1.906145 8.155996 4.393935 35 H 5.082949 6.123603 3.320578 10.941044 6.138347 36 H 6.898648 8.925612 3.349417 7.712832 8.198736 37 H 6.919033 9.124602 4.072020 5.633687 8.123727 38 H 8.103382 10.335030 5.833625 3.490891 9.145179 39 H 6.619311 8.676053 4.888203 3.492345 7.480030 40 H 5.114880 7.205120 2.520737 5.645390 6.206166 41 H 4.182247 4.544544 4.920419 10.692759 4.576320 42 H 7.113815 6.226988 8.275437 14.906968 7.113159 43 H 6.704945 6.078258 7.445183 14.691915 6.964383 44 H 3.259527 3.955649 4.080151 10.965272 4.116267 45 H 2.520530 4.186045 2.760349 9.209031 3.749199 46 H 5.634724 6.959090 2.985594 9.629332 6.662570 47 H 6.634063 7.914748 3.468624 10.539990 7.738551 48 H 6.076989 6.932215 4.175832 11.318494 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379714 1.552344 0.000000 14 C 4.787470 2.541662 1.563890 0.000000 15 C 5.883096 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965564 2.519010 1.503241 2.479220 17 C 7.206926 4.782694 4.811654 3.912249 4.669282 18 C 6.669246 4.379715 4.263929 3.667474 4.342974 19 C 10.374119 8.959122 8.918852 8.913629 9.256478 20 C 7.385881 5.359532 5.276056 4.929758 5.473957 21 C 8.379163 6.405356 6.522898 6.142230 6.763209 22 C 9.258582 7.483826 7.588490 7.339790 7.878753 23 C 9.256349 7.670946 7.620080 7.537318 7.927660 24 C 8.367376 6.824717 6.587906 6.593401 6.867912 25 C 7.389771 5.626413 5.332739 5.231837 5.558186 26 C 3.299675 2.514486 1.523586 2.534743 2.994858 27 C 3.723692 3.582588 2.532686 3.619727 3.661336 28 C 4.385122 4.722757 3.806953 4.766761 4.653959 29 C 4.687403 5.081902 4.350867 5.121834 5.093159 30 C 4.351846 4.392866 3.848358 4.420316 4.634276 31 C 3.660863 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211568 6.628142 7.627443 33 H 1.081163 2.855968 3.585253 4.860599 5.904200 34 H 4.396458 2.661603 1.921875 2.470295 3.062319 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125461 5.740530 5.870941 4.948539 5.668874 37 H 8.625000 6.561820 6.816888 6.309141 7.040345 38 H 10.098304 8.346854 8.551356 8.271070 8.857041 39 H 8.614442 7.279895 6.928121 7.069154 7.210636 40 H 6.836593 5.136287 4.614056 4.607212 4.787263 41 H 4.017967 3.823912 2.724596 3.859938 3.813278 42 H 5.519589 6.129901 5.434732 6.172666 6.057261 43 H 4.997299 5.073673 4.697669 5.095514 5.347455 44 H 2.719169 1.091206 2.188448 2.810283 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068386 4.220115 2.782950 2.168384 1.092501 47 H 6.834456 4.707091 3.511155 2.170166 1.092915 48 H 5.862923 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501360 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451089 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541117 4.942204 3.762442 2.451183 2.423804 25 C 4.158037 3.762392 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749269 10.281204 6.755867 27 C 4.868283 7.230036 6.544863 10.512410 7.360062 28 C 6.122625 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983916 8.545678 12.898014 9.538873 30 C 5.869155 8.214593 7.958940 12.719733 9.088216 31 C 4.527863 6.852913 6.606901 11.480080 7.760469 32 H 6.767800 7.946080 7.060193 8.903327 7.156333 33 H 5.721310 7.616533 7.214028 11.287441 8.078932 34 H 2.423585 4.171094 3.155876 7.093495 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939246 37 H 4.825952 2.737579 2.728298 4.581546 2.162637 38 H 6.862969 5.066164 4.646268 2.673935 3.406736 39 H 6.183318 5.881614 4.632052 2.674487 3.407296 40 H 3.779748 4.033559 2.685835 4.591098 2.151776 41 H 4.885063 7.125892 6.264943 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776604 8.662074 13.615030 9.866121 44 H 3.376885 5.133321 5.001527 9.872626 6.121886 45 H 2.554101 3.920887 3.531994 8.118969 4.475609 46 H 2.763860 4.791774 4.182563 8.565564 5.078198 47 H 2.689351 4.480401 4.393026 9.430161 5.579014 48 H 3.434340 5.703703 5.399248 10.233842 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030062 9.070271 9.022088 7.912745 6.702721 27 C 8.693434 9.600052 9.352071 8.129124 7.045202 28 C 10.076195 10.982964 10.710593 9.465823 8.406491 29 C 10.839137 11.845555 11.699428 10.509316 9.368635 30 C 10.323090 11.429526 11.446311 10.350869 9.121082 31 C 8.969725 10.100064 10.178343 9.135317 7.873666 32 H 7.939415 8.388161 8.110537 7.338947 6.830628 33 H 9.098655 10.063167 10.119270 9.214164 8.156392 34 H 5.101233 5.995535 5.840262 4.722338 3.528219 35 H 6.800798 8.069985 8.397441 7.540839 6.166302 36 H 2.928291 4.248912 5.272147 5.287044 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244307 9.036272 8.657041 7.382025 6.399427 42 H 11.916430 12.911799 12.736759 11.526071 10.407387 43 H 11.054639 12.213276 12.313021 11.263434 10.001010 44 H 7.088728 8.245814 8.555170 7.777010 6.541156 45 H 5.419273 6.517980 6.812325 6.091311 4.901653 46 H 6.433282 7.420267 7.299578 6.144514 4.914677 47 H 6.774046 7.930381 8.086415 7.124058 5.812620 48 H 7.826012 8.928278 8.927712 7.816120 6.534653 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617323 5.600749 6.418607 7.181795 7.195470 33 H 3.147765 3.670805 4.079403 4.070074 3.593720 34 H 3.193343 3.609399 4.993900 5.875525 5.631664 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294827 8.306288 9.593964 10.024513 9.210505 37 H 8.335503 9.140109 10.509900 11.159222 10.518721 38 H 10.049692 10.625042 12.010164 12.843376 12.381239 39 H 8.134240 8.165516 9.447826 10.583787 10.567401 40 H 5.881460 6.107330 7.446161 8.457375 8.301841 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651471 4.732549 5.438109 5.221122 47 H 4.004043 4.723079 5.635240 5.956354 5.402240 48 H 2.662848 3.187449 3.923811 4.232231 3.844712 31 32 33 34 35 31 C 0.000000 32 H 6.462599 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025305 4.971945 0.000000 35 H 2.829410 7.117599 4.766683 3.474743 0.000000 36 H 7.850813 8.751251 8.539605 5.213686 5.205115 37 H 9.141938 8.402616 9.278438 5.631295 6.814877 38 H 11.035716 9.148404 10.906028 7.020177 8.938939 39 H 9.429348 7.385142 9.487148 5.010256 8.078594 40 H 7.113838 6.458667 7.565408 2.740186 5.624262 41 H 3.368889 5.262741 4.234554 3.170631 4.520336 42 H 3.389604 7.961782 4.837051 6.929715 6.060441 43 H 2.135748 7.984904 4.096722 6.552637 4.572603 44 H 2.806356 5.153963 2.677134 3.641736 2.557119 45 H 4.104362 4.598878 3.786526 2.554965 3.024756 46 H 4.246110 7.405610 6.244728 2.639685 3.062175 47 H 4.424435 8.587072 6.821989 3.871227 2.512315 48 H 3.062599 7.870498 5.725130 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707959 2.456686 0.000000 39 H 6.301623 4.959074 4.305455 0.000000 40 H 4.763435 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801841 10.083028 7.316480 5.416415 42 H 11.087517 12.242352 13.914923 11.559026 9.475970 43 H 9.723342 11.167076 13.133761 11.532185 9.223506 44 H 6.023997 7.103776 9.055177 8.290373 6.096543 45 H 4.826040 5.525877 7.338692 6.660661 4.587073 46 H 5.803181 6.868336 8.444961 6.372331 4.036992 47 H 5.371103 6.958224 8.858563 7.544039 5.157570 48 H 6.700432 8.105756 9.917395 8.081613 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772408 0.000000 46 H 3.490524 6.393286 6.056407 4.762144 4.403925 47 H 4.891521 6.870332 5.982148 4.904017 4.822614 48 H 3.550589 5.129140 4.542107 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614426288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000037 -0.000008 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3140 1503. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000084 0.000000596 0.000000171 2 9 0.000000328 0.000001045 0.000000617 3 9 -0.000000304 0.000000515 -0.000000058 4 8 -0.000000083 0.000000022 -0.000000296 5 7 0.000000681 0.000000030 0.000000216 6 7 0.000000776 -0.000000567 0.000000540 7 7 0.000000686 -0.000000431 0.000000386 8 7 -0.000000314 0.000000106 -0.000000047 9 7 -0.000000468 -0.000002012 -0.000001130 10 6 0.000000766 -0.000000840 0.000000336 11 6 0.000000823 0.000000101 0.000000635 12 6 0.000000443 -0.000000030 0.000000349 13 6 0.000000106 0.000000434 0.000000154 14 6 -0.000000121 0.000000570 0.000000157 15 6 -0.000000532 0.000000732 -0.000000087 16 6 -0.000000056 0.000000346 -0.000000052 17 6 0.000000051 0.000000211 -0.000000082 18 6 -0.000000105 -0.000000340 0.000000050 19 6 -0.000000245 -0.000001811 -0.000000802 20 6 -0.000000234 -0.000000485 -0.000000350 21 6 -0.000000121 -0.000000711 -0.000000535 22 6 -0.000000143 -0.000001070 -0.000000551 23 6 -0.000000441 -0.000001253 -0.000000760 24 6 -0.000000506 -0.000001111 -0.000000904 25 6 -0.000000398 -0.000000732 -0.000000494 26 6 0.000000047 0.000000548 0.000000226 27 6 -0.000000092 0.000000427 0.000000012 28 6 -0.000000195 0.000000612 0.000000217 29 6 0.000000001 0.000001002 0.000000328 30 6 0.000000154 0.000001122 0.000000501 31 6 0.000000083 0.000000952 0.000000489 32 1 0.000000889 -0.000001001 0.000000269 33 1 0.000000850 0.000000218 0.000000768 34 1 -0.000000253 -0.000000129 0.000000031 35 1 -0.000000000 0.000000900 0.000000321 36 1 0.000000010 0.000000110 0.000000051 37 1 0.000000054 -0.000000553 -0.000000184 38 1 -0.000000051 -0.000001248 -0.000000510 39 1 -0.000000573 -0.000001308 -0.000000895 40 1 -0.000000488 -0.000000632 -0.000000566 41 1 -0.000000260 0.000000176 -0.000000132 42 1 -0.000000037 0.000001141 0.000000414 43 1 0.000000239 0.000001397 0.000000720 44 1 0.000000581 0.000000427 0.000000537 45 1 0.000000447 0.000000048 0.000000404 46 1 -0.000000678 0.000000546 -0.000000301 47 1 -0.000000678 0.000000952 -0.000000135 48 1 -0.000000557 0.000000980 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000596 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 0.000000060 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= 2.09D-11 DEPred=-2.06D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00294 0.00323 0.00412 0.00656 Eigenvalues --- 0.00810 0.00959 0.01127 0.01396 0.01636 Eigenvalues --- 0.01806 0.01926 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02235 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02423 Eigenvalues --- 0.02498 0.02530 0.03252 0.04659 0.04680 Eigenvalues --- 0.04946 0.05136 0.05460 0.05553 0.05595 Eigenvalues --- 0.05818 0.05960 0.06743 0.06883 0.07294 Eigenvalues --- 0.07446 0.08571 0.08602 0.09825 0.12742 Eigenvalues --- 0.15003 0.15588 0.15780 0.15847 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16082 0.16161 0.16853 0.18341 Eigenvalues --- 0.19018 0.19422 0.20759 0.22017 0.22171 Eigenvalues --- 0.22416 0.22927 0.23277 0.23410 0.23988 Eigenvalues --- 0.24440 0.24683 0.24849 0.24920 0.25013 Eigenvalues --- 0.25132 0.25334 0.25808 0.26067 0.27392 Eigenvalues --- 0.27791 0.29516 0.29799 0.30647 0.31444 Eigenvalues --- 0.32853 0.33623 0.34455 0.34508 0.34546 Eigenvalues --- 0.34669 0.34696 0.34820 0.35336 0.35419 Eigenvalues --- 0.35420 0.35470 0.35493 0.35494 0.35658 Eigenvalues --- 0.35789 0.35951 0.35990 0.36603 0.36905 Eigenvalues --- 0.40290 0.40369 0.41006 0.41939 0.42452 Eigenvalues --- 0.43001 0.44534 0.45512 0.46013 0.46741 Eigenvalues --- 0.46855 0.46960 0.47572 0.47801 0.48105 Eigenvalues --- 0.48512 0.49023 0.49330 0.51170 0.51965 Eigenvalues --- 0.52595 0.53982 0.54442 0.56541 0.59613 Eigenvalues --- 0.62917 0.68243 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.56409570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80099412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 -0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 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-0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.442955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976552 6.695304 2 9 0 -1.994933 10.815061 2.800228 3 9 0 2.386830 9.360414 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203957 5.090587 6 7 0 2.122272 10.931489 5.941104 7 7 0 2.691551 12.622703 4.553001 8 7 0 -0.489683 7.380874 6.490438 9 7 0 3.765474 4.212458 11.970508 10 6 0 3.042659 11.807042 5.579352 11 6 0 1.468288 12.209236 4.271960 12 6 0 -0.110366 10.433907 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366030 7.118857 3.456108 16 6 0 -1.475978 7.894149 5.808419 17 6 0 -2.183956 7.277347 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980411 4.692536 11.260195 20 6 0 0.122899 6.437260 8.679397 21 6 0 -0.115363 6.360410 10.059266 22 6 0 0.815478 5.786781 10.908722 23 6 0 2.015184 5.282240 10.387342 24 6 0 2.268703 5.360248 9.011656 25 6 0 1.328082 5.933240 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185284 9.289562 1.978183 28 6 0 1.299775 9.720095 0.665689 29 6 0 0.335907 10.505879 0.054370 30 6 0 -0.782583 10.869138 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999940 11.861966 6.080449 33 1 0 0.813876 12.605665 3.508087 34 1 0 0.898241 7.980063 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733954 7.069981 8.957256 37 1 0 -1.029246 6.767123 10.479604 38 1 0 0.623768 5.734293 11.974972 39 1 0 3.197099 4.969611 8.608940 40 1 0 1.518945 5.987347 7.104985 41 1 0 1.958265 8.675605 2.423279 42 1 0 0.459449 10.823637 -0.974776 43 1 0 -1.569419 11.481994 0.371147 44 1 0 -0.941496 11.084443 4.839075 45 1 0 -0.251445 10.109593 6.148627 46 1 0 -0.485080 6.498886 3.638100 47 1 0 -2.260437 6.516989 3.635707 48 1 0 -1.365578 7.427190 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441302 3.879320 5.595373 2.844140 0.000000 6 N 5.930894 5.179771 6.185991 3.081552 1.348539 7 N 7.626720 5.320048 5.638811 4.495313 2.190268 8 N 2.553706 5.260900 7.402025 2.757637 4.374983 9 N 9.342828 12.683481 13.136333 9.004442 10.161499 10 C 7.211359 5.838226 6.160404 4.060329 2.081009 11 C 6.590723 4.012931 5.245931 3.808231 1.344537 12 C 4.083914 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712556 3.806261 5.595068 2.957218 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519744 4.973229 5.919590 18 C 2.540648 6.346714 8.770318 4.068561 5.337433 19 C 8.183196 11.567645 12.237241 7.970467 9.162651 20 C 3.979691 7.629874 9.467413 4.744955 6.048057 21 C 4.695276 8.721831 10.824949 6.069139 7.046545 22 C 6.069271 9.946340 11.620302 6.955150 7.955145 23 C 6.759253 10.210653 11.199105 6.757366 7.996146 24 C 6.292592 9.301366 9.893384 5.599382 7.131761 25 C 4.977813 7.982411 8.956745 4.461401 6.108652 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648034 3.654772 28 C 7.588152 4.075574 1.343024 4.033114 4.670854 29 C 7.835308 3.614989 2.350868 4.945754 5.143237 30 C 6.922372 2.342254 3.607692 4.795954 4.704997 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998601 6.913346 6.802451 4.783941 3.123112 33 H 6.772223 3.405398 5.056465 4.298941 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239777 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244361 10.599568 6.036984 6.843328 37 H 4.419137 8.734482 11.356802 6.573339 7.301460 38 H 6.765954 10.809613 12.669866 7.977462 8.806260 39 H 7.118197 9.740001 9.730067 5.786201 7.456146 40 H 4.921977 7.361053 7.945275 3.610323 5.606831 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112193 43 H 7.364053 2.554662 4.507654 5.765366 5.435040 44 H 4.146930 2.310669 6.149665 3.359328 2.072148 45 H 3.494177 3.840470 6.765641 2.719342 2.043446 46 H 4.204451 4.648769 5.471446 2.622217 5.176642 47 H 3.462244 4.386563 6.570014 3.939971 5.954553 48 H 4.608826 3.468110 4.877592 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441953 6.430450 0.000000 9 N 9.176013 11.265210 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952238 0.000000 11 C 2.201448 1.321481 5.662895 11.335483 2.085588 12 C 2.431634 3.599816 3.369514 10.035493 3.470106 13 C 3.293712 4.409001 2.965451 10.001894 4.286421 14 C 4.606333 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925277 3.169195 10.357340 6.776708 16 C 4.710673 6.426787 1.304369 8.888139 5.981745 17 C 6.028745 8.035899 2.305422 7.756029 7.344525 18 C 5.241285 7.365353 1.377538 6.858447 6.547157 19 C 8.243402 10.390258 6.482230 1.162473 9.104507 20 C 5.629727 7.866691 2.461138 5.389760 6.853454 21 C 6.546834 8.798525 3.730683 4.829849 7.727130 22 C 7.270004 9.520750 4.875019 3.508327 8.343025 23 C 7.189890 9.401032 5.085714 2.591209 8.169793 24 C 6.363054 8.532389 4.248313 3.508925 7.344444 25 C 5.530397 7.726401 2.867737 4.831033 6.645112 26 C 4.018409 4.363597 4.421632 11.335528 4.647800 27 C 4.390742 4.473070 5.177746 11.501344 4.770321 28 C 5.474850 5.047114 6.527007 12.814549 5.615787 29 C 6.166513 5.501607 7.202099 13.905518 6.288477 30 C 5.908062 5.408614 6.683598 13.778475 6.195503 31 C 4.902780 4.859088 5.358745 12.559742 5.424608 32 H 2.100201 2.150279 6.356492 9.657264 1.081898 33 H 3.230222 2.148906 6.155658 12.278861 3.145697 34 H 3.253208 5.037147 1.906146 8.155999 4.393947 35 H 5.082950 6.123599 3.320578 10.941044 6.138346 36 H 6.898648 8.925597 3.349417 7.712826 8.198733 37 H 6.918959 9.124515 4.072010 5.633689 8.123648 38 H 8.103328 10.334969 5.833619 3.490891 9.145123 39 H 6.619410 8.676177 4.888211 3.492345 7.480155 40 H 5.114994 7.205247 2.520749 5.645390 6.206296 41 H 4.182225 4.544558 4.920423 10.692767 4.576309 42 H 7.113790 6.226977 8.275439 14.906974 7.113132 43 H 6.704928 6.078239 7.445183 14.691917 6.964361 44 H 3.259530 3.955643 4.080142 10.965267 4.116266 45 H 2.520537 4.186044 2.760345 9.209025 3.749203 46 H 5.634721 6.959106 2.985591 9.629329 6.662575 47 H 6.634063 7.914755 3.468624 10.539989 7.738554 48 H 6.076981 6.932221 4.175831 11.318492 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669243 4.379704 4.263926 3.667474 4.342976 19 C 10.374138 8.959120 8.918853 8.913629 9.256477 20 C 7.385883 5.359524 5.276054 4.929758 5.473959 21 C 8.379119 6.405313 6.522876 6.142224 6.763217 22 C 9.258548 7.483791 7.588472 7.339785 7.878760 23 C 9.256364 7.670942 7.620080 7.537317 7.927659 24 C 8.367438 6.824744 6.587926 6.593406 6.867903 25 C 7.389833 5.626444 5.332762 5.231843 5.558177 26 C 3.299684 2.514486 1.523586 2.534744 2.994862 27 C 3.723708 3.582587 2.532686 3.619729 3.661342 28 C 4.385135 4.722756 3.806953 4.766763 4.653966 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351841 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211566 6.628145 7.627443 33 H 1.081163 2.855967 3.585268 4.860603 5.904215 34 H 4.396478 2.661601 1.921874 2.470295 3.062317 35 H 4.899377 2.735876 2.167493 1.093495 2.153894 36 H 8.125440 5.740512 5.870935 4.948540 5.668883 37 H 8.624912 6.561748 6.816849 6.309128 7.040358 38 H 10.098242 8.346801 8.551328 8.271062 8.857051 39 H 8.614543 7.279945 6.928156 7.069164 7.210623 40 H 6.836703 5.136352 4.614103 4.607224 4.787244 41 H 4.017991 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172668 6.057268 43 H 4.997288 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068404 4.220115 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281207 6.755867 27 C 4.868285 7.230036 6.544864 10.512416 7.360064 28 C 6.122626 8.522814 7.897537 11.846706 8.739654 29 C 6.573671 8.983914 8.545678 12.898019 9.538874 30 C 5.869154 8.214589 7.958938 12.719736 9.088214 31 C 4.527861 6.852907 6.606898 11.480082 7.760467 32 H 6.767810 7.946086 7.060207 8.903367 7.156354 33 H 5.721306 7.616508 7.214020 11.287456 8.078930 34 H 2.423585 4.171092 3.155875 7.093498 3.768811 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746831 6.893313 42 H 7.638031 10.050810 9.622253 13.915465 10.609270 43 H 6.515005 8.776598 8.662070 13.615031 9.866119 44 H 3.376873 5.133296 5.001510 9.872620 6.121872 45 H 2.554098 3.920870 3.531981 8.118961 4.475596 46 H 2.763860 4.791782 4.182566 8.565563 5.078199 47 H 2.689353 4.480413 4.393032 9.430161 5.579018 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070254 9.022089 7.912765 6.702743 27 C 8.693418 9.600039 9.352075 8.129147 7.045226 28 C 10.076179 10.982952 10.710598 9.465846 8.406515 29 C 10.839119 11.845541 11.699431 10.509338 9.368658 30 C 10.323070 11.429509 11.446312 10.350888 9.121103 31 C 8.969704 10.100046 10.178343 9.135336 7.873685 32 H 7.939384 8.388140 8.110572 7.339039 6.830715 33 H 9.098607 10.063130 10.119281 9.214220 8.156447 34 H 5.101215 5.995521 5.840264 4.722359 3.528245 35 H 6.800789 8.069979 8.397441 7.540845 6.166309 36 H 2.928299 4.248916 5.272141 5.287033 4.290763 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657047 7.382051 6.399454 42 H 11.916413 12.911785 12.736762 11.526094 10.407409 43 H 11.054617 12.213258 12.313022 11.263452 10.001028 44 H 7.088680 8.245774 8.555161 7.777031 6.541180 45 H 5.419225 6.517940 6.812316 6.091335 4.901681 46 H 6.433292 7.420275 7.299576 6.144503 4.914664 47 H 6.774066 7.930397 8.086415 7.124042 5.812602 48 H 7.826017 8.928282 8.927711 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418577 7.181764 7.195445 33 H 3.147789 3.670843 4.079440 4.070100 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210500 37 H 8.335466 9.140076 10.509867 11.159187 10.518682 38 H 10.049665 10.625019 12.010141 12.843351 12.381211 39 H 8.134276 8.165556 9.447866 10.583825 10.567436 40 H 5.881504 6.107377 7.446206 8.457417 8.301880 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051051 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321369 3.651480 4.732560 5.438119 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662852 3.187454 3.923818 4.232239 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025316 4.971967 0.000000 35 H 2.829408 7.117599 4.766676 3.474742 0.000000 36 H 7.850807 8.751255 8.539574 5.213683 5.205115 37 H 9.141899 8.402541 9.278347 5.631263 6.814861 38 H 11.035687 9.148351 10.905963 7.020155 8.938929 39 H 9.429381 7.385281 9.487242 5.010291 8.078605 40 H 7.113878 6.458805 7.565510 2.740243 5.624275 41 H 3.368889 5.262721 4.234596 3.170633 4.520337 42 H 3.389604 7.961747 4.837076 6.929716 6.060440 43 H 2.135748 7.984878 4.096721 6.552637 4.572601 44 H 2.806358 5.153964 2.677121 3.641732 2.557113 45 H 4.104364 4.598883 3.786520 2.554961 3.024762 46 H 4.246116 7.405613 6.244753 2.639683 3.062176 47 H 4.424437 8.587075 6.821998 3.871226 2.512315 48 H 3.062605 7.870492 5.725149 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202914 8.801812 10.083008 7.316523 5.416467 42 H 11.087516 12.242317 13.914898 11.559064 9.476011 43 H 9.723336 11.167036 13.133731 11.532219 9.223542 44 H 6.023970 7.103698 9.055119 8.290417 6.096598 45 H 4.826022 5.525798 7.338634 6.660707 4.587136 46 H 5.803189 6.868351 8.444974 6.372313 4.036964 47 H 5.371117 6.958255 8.858588 7.544012 5.157532 48 H 6.700440 8.105764 9.917402 8.081602 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490534 6.393296 6.056413 4.762141 4.403923 47 H 4.891528 6.870338 5.982151 4.904011 4.822615 48 H 3.550593 5.129147 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612194321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000039 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1099 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000066 0.000000517 0.000000307 2 9 0.000000331 0.000001043 0.000000627 3 9 -0.000000285 0.000000483 -0.000000052 4 8 -0.000000052 -0.000000053 -0.000000104 5 7 0.000000434 -0.000000249 0.000000516 6 7 0.000000599 -0.000000433 0.000000225 7 7 0.000001144 -0.000000441 0.000000652 8 7 -0.000000078 -0.000000062 -0.000000303 9 7 -0.000000467 -0.000002015 -0.000001128 10 6 0.000000834 -0.000000580 0.000000237 11 6 0.000000795 -0.000000163 0.000000588 12 6 0.000000482 0.000000229 0.000000341 13 6 -0.000000006 0.000000414 0.000000135 14 6 -0.000000195 0.000000490 0.000000089 15 6 -0.000000526 0.000000870 -0.000000063 16 6 -0.000000194 0.000000463 0.000000146 17 6 -0.000000200 0.000000169 -0.000000006 18 6 -0.000000175 -0.000000006 -0.000000144 19 6 -0.000000434 -0.000001666 -0.000000979 20 6 -0.000000177 -0.000000570 -0.000000412 21 6 -0.000000112 -0.000000718 -0.000000290 22 6 -0.000000150 -0.000001158 -0.000000556 23 6 -0.000000274 -0.000001351 -0.000000711 24 6 -0.000000417 -0.000001103 -0.000000673 25 6 -0.000000410 -0.000000715 -0.000000613 26 6 0.000000009 0.000000551 0.000000247 27 6 -0.000000133 0.000000404 0.000000082 28 6 -0.000000213 0.000000684 0.000000099 29 6 0.000000013 0.000000964 0.000000371 30 6 0.000000146 0.000001110 0.000000567 31 6 0.000000115 0.000000929 0.000000445 32 1 0.000000846 -0.000001019 0.000000252 33 1 0.000000773 0.000000282 0.000000640 34 1 -0.000000085 -0.000000180 -0.000000101 35 1 -0.000000017 0.000000860 0.000000322 36 1 -0.000000053 0.000000104 0.000000000 37 1 0.000000034 -0.000000606 -0.000000188 38 1 -0.000000090 -0.000001263 -0.000000544 39 1 -0.000000574 -0.000001260 -0.000000928 40 1 -0.000000448 -0.000000568 -0.000000585 41 1 -0.000000246 0.000000143 -0.000000109 42 1 -0.000000043 0.000001141 0.000000413 43 1 0.000000250 0.000001393 0.000000712 44 1 0.000000568 0.000000443 0.000000618 45 1 0.000000464 0.000000014 0.000000327 46 1 -0.000000651 0.000000533 -0.000000287 47 1 -0.000000651 0.000000974 -0.000000124 48 1 -0.000000549 0.000000975 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000046 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -7.91D-11 DEPred=-2.44D-11 R= 3.24D+00 Trust test= 3.24D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00300 0.00323 0.00414 0.00668 Eigenvalues --- 0.00807 0.00955 0.01121 0.01399 0.01635 Eigenvalues --- 0.01807 0.01925 0.02048 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02235 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02420 Eigenvalues --- 0.02498 0.02531 0.03249 0.04653 0.04682 Eigenvalues --- 0.04917 0.05129 0.05462 0.05554 0.05595 Eigenvalues --- 0.05795 0.05946 0.06745 0.06884 0.07292 Eigenvalues --- 0.07447 0.08558 0.08604 0.09820 0.12749 Eigenvalues --- 0.15050 0.15589 0.15775 0.15831 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16082 0.16163 0.16876 0.18271 Eigenvalues --- 0.18981 0.19415 0.20746 0.22011 0.22104 Eigenvalues --- 0.22391 0.22928 0.23273 0.23403 0.23993 Eigenvalues --- 0.24437 0.24693 0.24851 0.24922 0.25014 Eigenvalues --- 0.25131 0.25336 0.25810 0.26046 0.27437 Eigenvalues --- 0.27795 0.29524 0.29810 0.30674 0.31454 Eigenvalues --- 0.32860 0.33630 0.34450 0.34508 0.34541 Eigenvalues --- 0.34649 0.34697 0.34819 0.35336 0.35418 Eigenvalues --- 0.35420 0.35470 0.35492 0.35495 0.35660 Eigenvalues --- 0.35786 0.35958 0.36000 0.36608 0.36902 Eigenvalues --- 0.40282 0.40363 0.40983 0.41937 0.42453 Eigenvalues --- 0.43005 0.44538 0.45513 0.45999 0.46754 Eigenvalues --- 0.46848 0.46963 0.47575 0.47799 0.48106 Eigenvalues --- 0.48531 0.49056 0.49299 0.51155 0.51937 Eigenvalues --- 0.52554 0.53981 0.54424 0.56556 0.59604 Eigenvalues --- 0.62982 0.68223 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.52942616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77091715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 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 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.276603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695307 2 9 0 -1.994933 10.815067 2.800228 3 9 0 2.386819 9.360397 -0.036208 4 8 0 1.081048 8.426432 4.479428 5 7 0 1.111864 11.203955 5.090587 6 7 0 2.122269 10.931488 5.941117 7 7 0 2.691579 12.622677 4.552996 8 7 0 -0.489686 7.380882 6.490442 9 7 0 3.765484 4.212471 11.970505 10 6 0 3.042668 11.807027 5.579361 11 6 0 1.468314 12.209218 4.271949 12 6 0 -0.110364 10.433915 5.116125 13 6 0 -0.055274 9.193682 4.184160 14 6 0 -1.352876 8.342784 4.378979 15 6 0 -1.366040 7.118865 3.456112 16 6 0 -1.475981 7.894156 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031824 7.769173 19 6 0 2.980418 4.692546 11.260193 20 6 0 0.122897 6.437263 8.679397 21 6 0 -0.115382 6.360368 10.059261 22 6 0 0.815460 5.786741 10.908716 23 6 0 2.015188 5.282247 10.387341 24 6 0 2.268725 5.360299 9.011660 25 6 0 1.328101 5.933287 8.170921 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289555 1.978182 28 6 0 1.299767 9.720085 0.665686 29 6 0 0.335901 10.505871 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895173 10.438614 2.108432 32 1 0 3.999945 11.861948 6.080467 33 1 0 0.813914 12.605642 3.508063 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211525 8.977202 4.142406 36 1 0 -2.733960 7.069974 8.957255 37 1 0 -1.029283 6.767044 10.479597 38 1 0 0.623735 5.734219 11.974961 39 1 0 3.197138 4.969698 8.608948 40 1 0 1.518980 5.987427 7.104995 41 1 0 1.958256 8.675597 2.423278 42 1 0 0.459442 10.823625 -0.974780 43 1 0 -1.569421 11.481993 0.371144 44 1 0 -0.941489 11.084455 4.839070 45 1 0 -0.251447 10.109604 6.148625 46 1 0 -0.485090 6.498893 3.638102 47 1 0 -2.260447 6.516999 3.635714 48 1 0 -1.365590 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634527 4.241103 4.792525 0.000000 5 N 5.441311 3.879325 5.595377 2.844134 0.000000 6 N 5.930894 5.179777 6.186011 3.081555 1.348539 7 N 7.626731 5.320060 5.638807 4.495297 2.190268 8 N 2.553705 5.260901 7.402021 2.757636 4.374979 9 N 9.342829 12.683480 13.136324 9.004437 10.161487 10 C 7.211362 5.838235 6.160419 4.060324 2.081010 11 C 6.590738 4.012941 5.245918 3.808214 1.344537 12 C 4.083926 3.010026 5.825367 2.419677 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712550 3.806259 5.595062 2.957219 5.049700 16 C 1.734644 4.224958 7.157570 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973230 5.919598 18 C 2.540648 6.346718 8.770316 4.068561 5.337434 19 C 8.183197 11.567644 12.237233 7.970463 9.162640 20 C 3.979691 7.629876 9.467409 4.744954 6.048055 21 C 4.695275 8.721848 10.824957 6.069152 7.046573 22 C 6.069271 9.946354 11.620307 6.955160 7.955167 23 C 6.759254 10.210654 11.199098 6.757363 7.996137 24 C 6.292594 9.301354 9.893364 5.599364 7.131722 25 C 4.977815 7.982398 8.956725 4.461381 6.108613 26 C 5.260834 2.372492 3.623977 2.357389 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945753 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602073 1.352690 4.066142 3.684555 3.675213 32 H 7.998600 6.913356 6.802474 4.783938 3.123112 33 H 6.772244 3.405409 5.056433 4.298920 2.134920 34 H 4.097114 4.775388 5.736799 0.977293 3.239771 35 H 2.843510 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036986 6.843338 37 H 4.419135 8.734511 11.356822 6.573363 7.301515 38 H 6.765952 10.809634 12.669879 7.977479 8.806298 39 H 7.118199 9.739978 9.730035 5.786171 7.456084 40 H 4.921981 7.361027 7.945242 3.610282 5.606759 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990101 6.112200 43 H 7.364059 2.554662 4.507654 5.765365 5.435047 44 H 4.146949 2.310669 6.149663 3.359328 2.072149 45 H 3.494187 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648766 5.471437 2.622217 5.176638 47 H 3.462234 4.386563 6.570008 3.939971 5.954552 48 H 4.608821 3.468106 4.877587 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430440 0.000000 9 N 9.175994 11.265180 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952208 0.000000 11 C 2.201448 1.321481 5.662888 11.335462 2.085588 12 C 2.431634 3.599817 3.369516 10.035491 3.470106 13 C 3.293716 4.408996 2.965450 10.001891 4.286421 14 C 4.606332 5.891127 2.475606 10.044319 5.723871 15 C 5.734077 6.925270 3.169196 10.357342 6.776706 16 C 4.710668 6.426785 1.304369 8.888138 5.981740 17 C 6.028744 8.035906 2.305422 7.756031 7.344525 18 C 5.241279 7.365349 1.377538 6.858448 6.547149 19 C 8.243384 10.390231 6.482229 1.162473 9.104480 20 C 5.629718 7.866681 2.461138 5.389761 6.853440 21 C 6.546857 8.798551 3.730687 4.829848 7.727152 22 C 7.270021 9.520767 4.875022 3.508327 8.343039 23 C 7.189874 9.401010 5.085714 2.591209 8.169769 24 C 6.363005 8.532329 4.248309 3.508925 7.344383 25 C 5.530347 7.726344 2.867733 4.831033 6.645053 26 C 4.018420 4.363597 4.421631 11.335524 4.647808 27 C 4.390758 4.473065 5.177743 11.501338 4.770331 28 C 5.474868 5.047113 6.527004 12.814542 5.615802 29 C 6.166530 5.501613 7.202097 13.905512 6.288494 30 C 5.908076 5.408624 6.683597 13.778470 6.195518 31 C 4.902791 4.859096 5.358745 12.559739 5.424620 32 H 2.100200 2.150279 6.356479 9.657226 1.081898 33 H 3.230222 2.148906 6.155654 12.278844 3.145697 34 H 3.253205 5.037131 1.906145 8.155995 4.393937 35 H 5.082949 6.123602 3.320578 10.941043 6.138347 36 H 6.898647 8.925607 3.349417 7.712831 8.198735 37 H 6.919009 9.124574 4.072017 5.633688 8.123701 38 H 8.103363 10.335009 5.833623 3.490891 9.145158 39 H 6.619336 8.676084 4.888205 3.492345 7.480062 40 H 5.114911 7.205154 2.520740 5.645390 6.206201 41 H 4.182241 4.544546 4.920419 10.692759 4.576316 42 H 7.113808 6.226984 8.275437 14.906967 7.113151 43 H 6.704941 6.078253 7.445183 14.691914 6.964377 44 H 3.259528 3.955647 4.080148 10.965269 4.116267 45 H 2.520532 4.186045 2.760347 9.209027 3.749200 46 H 5.634723 6.959094 2.985593 9.629332 6.662571 47 H 6.634063 7.914750 3.468625 10.539991 7.738552 48 H 6.076986 6.932216 4.175832 11.318494 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519009 1.503241 2.479220 17 C 7.206921 4.782689 4.811653 3.912249 4.669284 18 C 6.669244 4.379711 4.263928 3.667474 4.342975 19 C 10.374120 8.959119 8.918851 8.913629 9.256478 20 C 7.385879 5.359529 5.276055 4.929758 5.473958 21 C 8.379148 6.405342 6.522891 6.142228 6.763212 22 C 9.258569 7.483814 7.588483 7.339789 7.878756 23 C 9.256350 7.670943 7.620078 7.537317 7.927660 24 C 8.367390 6.824723 6.587911 6.593402 6.867910 25 C 7.389787 5.626420 5.332745 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723696 3.582587 2.532686 3.619728 3.661337 28 C 4.385125 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121834 5.093161 30 C 4.351845 4.392866 3.848358 4.420316 4.634277 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396463 2.661602 1.921875 2.470296 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125455 5.740525 5.870939 4.948539 5.668877 37 H 8.624972 6.561798 6.816876 6.309137 7.040350 38 H 10.098283 8.346836 8.551347 8.271067 8.857044 39 H 8.614467 7.279907 6.928130 7.069157 7.210632 40 H 6.836622 5.136304 4.614069 4.607215 4.787258 41 H 4.017973 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172666 6.057263 43 H 4.997296 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068390 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230036 6.544863 10.512409 7.360062 28 C 6.122625 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538873 30 C 5.869154 8.214592 7.958939 12.719732 9.088215 31 C 4.527862 6.852911 6.606900 11.480079 7.760468 32 H 6.767803 7.946081 7.060195 8.903332 7.156336 33 H 5.721309 7.616526 7.214025 11.287442 8.078930 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183319 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885063 7.125893 6.264943 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776603 8.662072 13.615029 9.866120 44 H 3.376882 5.133314 5.001522 9.872622 6.121881 45 H 2.554100 3.920882 3.531989 8.118964 4.475604 46 H 2.763860 4.791777 4.182564 8.565565 5.078199 47 H 2.689352 4.480405 4.393029 9.430162 5.579016 48 H 3.434340 5.703705 5.399249 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030056 9.070265 9.022087 7.912749 6.702726 27 C 8.693429 9.600047 9.352071 8.129129 7.045207 28 C 10.076190 10.982959 10.710592 9.465828 8.406496 29 C 10.839131 11.845550 11.699427 10.509321 9.368641 30 C 10.323083 11.429520 11.446310 10.350873 9.121087 31 C 8.969718 10.100058 10.178342 9.135321 7.873670 32 H 7.939402 8.388150 8.110542 7.338969 6.830649 33 H 9.098639 10.063154 10.119270 9.214177 8.156405 34 H 5.101226 5.995530 5.840261 4.722343 3.528225 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657041 7.382031 6.399434 42 H 11.916424 12.911794 12.736758 11.526076 10.407392 43 H 11.054632 12.213270 12.313020 11.263438 10.001014 44 H 7.088713 8.245801 8.555166 7.777014 6.541162 45 H 5.419258 6.517967 6.812321 6.091316 4.901660 46 H 6.433285 7.420270 7.299578 6.144511 4.914673 47 H 6.774053 7.930386 8.086416 7.124054 5.812615 48 H 7.826014 8.928280 8.927712 7.816118 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418597 7.181786 7.195463 33 H 3.147772 3.670815 4.079412 4.070081 3.593723 34 H 3.193343 3.609399 4.993900 5.875525 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335492 9.140099 10.509889 11.159211 10.518709 38 H 10.049683 10.625034 12.010156 12.843367 12.381230 39 H 8.134249 8.165526 9.447835 10.583796 10.567409 40 H 5.881471 6.107342 7.446173 8.457386 8.301852 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438112 5.221123 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923813 4.232233 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025307 4.971951 0.000000 35 H 2.829409 7.117599 4.766682 3.474743 0.000000 36 H 7.850811 8.751251 8.539597 5.213685 5.205115 37 H 9.141926 8.402591 9.278410 5.631285 6.814873 38 H 11.035706 9.148383 10.906007 7.020169 8.938935 39 H 9.429356 7.385177 9.487172 5.010265 8.078597 40 H 7.113849 6.458704 7.565436 2.740201 5.624265 41 H 3.368889 5.262734 4.234565 3.170631 4.520337 42 H 3.389604 7.961771 4.837058 6.929715 6.060441 43 H 2.135748 7.984897 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677131 3.641735 2.557117 45 H 4.104362 4.598880 3.786525 2.554964 3.024757 46 H 4.246111 7.405609 6.244735 2.639684 3.062175 47 H 4.424435 8.587072 6.821991 3.871227 2.512315 48 H 3.062600 7.870495 5.725135 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958038 2.472622 0.000000 41 H 8.202912 8.801832 10.083021 7.316490 5.416429 42 H 11.087517 12.242341 13.914915 11.559035 9.475981 43 H 9.723341 11.167064 13.133751 11.532193 9.223515 44 H 6.023990 7.103752 9.055159 8.290384 6.096558 45 H 4.826035 5.525853 7.338673 6.660672 4.587090 46 H 5.803183 6.868341 8.444965 6.372326 4.036984 47 H 5.371107 6.958234 8.858572 7.544032 5.157560 48 H 6.700434 8.105759 9.917397 8.081610 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490527 6.393288 6.056408 4.762143 4.403924 47 H 4.891523 6.870333 5.982149 4.904016 4.822614 48 H 3.550590 5.129142 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614962300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 425. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3474 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000078 0.000000612 0.000000170 2 9 0.000000326 0.000001048 0.000000623 3 9 -0.000000305 0.000000508 -0.000000052 4 8 -0.000000134 0.000000031 -0.000000176 5 7 0.000000783 0.000000034 0.000000299 6 7 0.000000673 -0.000000577 0.000000403 7 7 0.000000724 -0.000000368 0.000000362 8 7 -0.000000274 0.000000098 -0.000000017 9 7 -0.000000452 -0.000002026 -0.000001111 10 6 0.000000763 -0.000000857 0.000000419 11 6 0.000000743 0.000000004 0.000000593 12 6 0.000000467 0.000000057 0.000000382 13 6 0.000000112 0.000000378 0.000000166 14 6 -0.000000117 0.000000593 0.000000145 15 6 -0.000000535 0.000000736 -0.000000107 16 6 -0.000000081 0.000000331 0.000000008 17 6 0.000000044 0.000000183 -0.000000032 18 6 -0.000000129 -0.000000276 -0.000000118 19 6 -0.000000328 -0.000001754 -0.000000882 20 6 -0.000000232 -0.000000495 -0.000000349 21 6 -0.000000086 -0.000000730 -0.000000426 22 6 -0.000000136 -0.000001082 -0.000000552 23 6 -0.000000417 -0.000001263 -0.000000775 24 6 -0.000000488 -0.000001122 -0.000000830 25 6 -0.000000355 -0.000000759 -0.000000513 26 6 0.000000046 0.000000555 0.000000214 27 6 -0.000000120 0.000000433 0.000000036 28 6 -0.000000165 0.000000612 0.000000184 29 6 -0.000000018 0.000001000 0.000000335 30 6 0.000000135 0.000001127 0.000000525 31 6 0.000000128 0.000000931 0.000000478 32 1 0.000000917 -0.000000999 0.000000283 33 1 0.000000862 0.000000221 0.000000758 34 1 -0.000000228 -0.000000096 -0.000000081 35 1 -0.000000006 0.000000885 0.000000320 36 1 -0.000000012 0.000000112 0.000000048 37 1 0.000000037 -0.000000561 -0.000000189 38 1 -0.000000060 -0.000001254 -0.000000531 39 1 -0.000000582 -0.000001291 -0.000000900 40 1 -0.000000482 -0.000000616 -0.000000564 41 1 -0.000000261 0.000000174 -0.000000134 42 1 -0.000000036 0.000001143 0.000000405 43 1 0.000000244 0.000001396 0.000000717 44 1 0.000000576 0.000000416 0.000000559 45 1 0.000000446 0.000000038 0.000000367 46 1 -0.000000678 0.000000542 -0.000000299 47 1 -0.000000674 0.000000955 -0.000000130 48 1 -0.000000557 0.000000972 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000043 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= 2.18D-11 DEPred=-1.28D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00294 0.00323 0.00412 0.00656 Eigenvalues --- 0.00810 0.00959 0.01128 0.01398 0.01635 Eigenvalues --- 0.01807 0.01926 0.02050 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02235 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02423 Eigenvalues --- 0.02498 0.02530 0.03252 0.04660 0.04681 Eigenvalues --- 0.04944 0.05136 0.05461 0.05553 0.05596 Eigenvalues --- 0.05816 0.05960 0.06746 0.06884 0.07299 Eigenvalues --- 0.07445 0.08569 0.08604 0.09827 0.12745 Eigenvalues --- 0.15014 0.15588 0.15779 0.15848 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16082 0.16163 0.16859 0.18347 Eigenvalues --- 0.19023 0.19424 0.20752 0.22017 0.22165 Eigenvalues --- 0.22417 0.22929 0.23279 0.23413 0.23990 Eigenvalues --- 0.24438 0.24683 0.24847 0.24922 0.25012 Eigenvalues --- 0.25132 0.25336 0.25810 0.26073 0.27392 Eigenvalues --- 0.27795 0.29521 0.29802 0.30647 0.31446 Eigenvalues --- 0.32852 0.33624 0.34455 0.34508 0.34546 Eigenvalues --- 0.34668 0.34695 0.34819 0.35336 0.35419 Eigenvalues --- 0.35420 0.35469 0.35493 0.35494 0.35659 Eigenvalues --- 0.35790 0.35955 0.35993 0.36609 0.36906 Eigenvalues --- 0.40290 0.40368 0.41007 0.41939 0.42453 Eigenvalues --- 0.43000 0.44536 0.45513 0.46014 0.46744 Eigenvalues --- 0.46860 0.46961 0.47574 0.47800 0.48104 Eigenvalues --- 0.48508 0.49037 0.49324 0.51151 0.51939 Eigenvalues --- 0.52580 0.53980 0.54435 0.56545 0.59617 Eigenvalues --- 0.62945 0.68243 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.00922486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78939724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 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0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-1.076852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976552 6.695305 2 9 0 -1.994933 10.815061 2.800228 3 9 0 2.386829 9.360412 -0.036205 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111857 11.203957 5.090587 6 7 0 2.122271 10.931489 5.941106 7 7 0 2.691553 12.622701 4.553000 8 7 0 -0.489684 7.380875 6.490439 9 7 0 3.765475 4.212458 11.970507 10 6 0 3.042659 11.807040 5.579353 11 6 0 1.468290 12.209235 4.271959 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352872 8.342777 4.378976 15 6 0 -1.366030 7.118857 3.456109 16 6 0 -1.475978 7.894150 5.808420 17 6 0 -2.183957 7.277348 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980411 4.692536 11.260195 20 6 0 0.122899 6.437260 8.679397 21 6 0 -0.115364 6.360407 10.059266 22 6 0 0.815477 5.786778 10.908721 23 6 0 2.015184 5.282240 10.387342 24 6 0 2.268704 5.360251 9.011656 25 6 0 1.328083 5.933243 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665689 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999940 11.861965 6.080451 33 1 0 0.813879 12.605663 3.508085 34 1 0 0.898240 7.980064 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733954 7.069981 8.957256 37 1 0 -1.029248 6.767117 10.479604 38 1 0 0.623766 5.734287 11.974971 39 1 0 3.197101 4.969617 8.608940 40 1 0 1.518948 5.987352 7.104986 41 1 0 1.958264 8.675605 2.423279 42 1 0 0.459448 10.823635 -0.974776 43 1 0 -1.569420 11.481993 0.371146 44 1 0 -0.941496 11.084444 4.839074 45 1 0 -0.251445 10.109595 6.148627 46 1 0 -0.485080 6.498887 3.638101 47 1 0 -2.260437 6.516990 3.635708 48 1 0 -1.365578 7.427190 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441302 3.879320 5.595374 2.844139 0.000000 6 N 5.930893 5.179772 6.185993 3.081552 1.348539 7 N 7.626720 5.320049 5.638811 4.495311 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683481 13.136332 9.004441 10.161499 10 C 7.211358 5.838227 6.160405 4.060329 2.081009 11 C 6.590724 4.012932 5.245930 3.808229 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712556 3.806261 5.595067 2.957218 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770318 4.068561 5.337433 19 C 8.183196 11.567645 12.237240 7.970467 9.162651 20 C 3.979691 7.629874 9.467413 4.744955 6.048057 21 C 4.695276 8.721832 10.824949 6.069140 7.046547 22 C 6.069271 9.946341 11.620302 6.955150 7.955147 23 C 6.759253 10.210654 11.199104 6.757365 7.996146 24 C 6.292592 9.301365 9.893383 5.599381 7.131758 25 C 4.977813 7.982410 8.956743 4.461400 6.108650 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648034 3.654773 28 C 7.588153 4.075574 1.343024 4.033114 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998600 6.913347 6.802453 4.783940 3.123112 33 H 6.772224 3.405399 5.056462 4.298939 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239776 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244361 10.599567 6.036984 6.843328 37 H 4.419136 8.734484 11.356804 6.573340 7.301464 38 H 6.765954 10.809614 12.669867 7.977463 8.806263 39 H 7.118197 9.739999 9.730065 5.786199 7.456142 40 H 4.921978 7.361051 7.945273 3.610320 5.606826 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146932 2.310669 6.149664 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648768 5.471445 2.622217 5.176641 47 H 3.462243 4.386563 6.570014 3.939971 5.954553 48 H 4.608826 3.468110 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176011 11.265207 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952236 0.000000 11 C 2.201448 1.321481 5.662894 11.335481 2.085588 12 C 2.431634 3.599816 3.369515 10.035493 3.470106 13 C 3.293712 4.409000 2.965451 10.001894 4.286420 14 C 4.606333 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169195 10.357340 6.776708 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028744 8.035899 2.305422 7.756029 7.344524 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243400 10.390256 6.482229 1.162473 9.104505 20 C 5.629726 7.866690 2.461138 5.389760 6.853452 21 C 6.546835 8.798527 3.730683 4.829849 7.727131 22 C 7.270005 9.520751 4.875019 3.508327 8.343025 23 C 7.189889 9.401031 5.085714 2.591209 8.169791 24 C 6.363050 8.532384 4.248312 3.508925 7.344440 25 C 5.530393 7.726396 2.867737 4.831033 6.645108 26 C 4.018410 4.363597 4.421632 11.335527 4.647801 27 C 4.390743 4.473070 5.177745 11.501344 4.770322 28 C 5.474851 5.047114 6.527007 12.814548 5.615789 29 C 6.166514 5.501607 7.202099 13.905517 6.288479 30 C 5.908063 5.408615 6.683598 13.778474 6.195504 31 C 4.902781 4.859089 5.358745 12.559742 5.424609 32 H 2.100201 2.150279 6.356491 9.657261 1.081898 33 H 3.230222 2.148906 6.155658 12.278860 3.145697 34 H 3.253207 5.037145 1.906146 8.155999 4.393946 35 H 5.082950 6.123599 3.320578 10.941044 6.138346 36 H 6.898647 8.925597 3.349417 7.712827 8.198733 37 H 6.918962 9.124519 4.072010 5.633689 8.123651 38 H 8.103330 10.334972 5.833620 3.490891 9.145125 39 H 6.619405 8.676170 4.888210 3.492345 7.480148 40 H 5.114989 7.205240 2.520748 5.645390 6.206289 41 H 4.182226 4.544557 4.920423 10.692766 4.576309 42 H 7.113792 6.226977 8.275439 14.906973 7.113134 43 H 6.704930 6.078240 7.445182 14.691917 6.964362 44 H 3.259530 3.955644 4.080143 10.965268 4.116266 45 H 2.520537 4.186044 2.760345 9.209026 3.749202 46 H 5.634720 6.959105 2.985591 9.629329 6.662574 47 H 6.634063 7.914755 3.468624 10.539988 7.738554 48 H 6.076981 6.932221 4.175831 11.318492 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669243 4.379705 4.263926 3.667474 4.342976 19 C 10.374136 8.959120 8.918853 8.913629 9.256476 20 C 7.385883 5.359524 5.276054 4.929758 5.473958 21 C 8.379121 6.405315 6.522877 6.142224 6.763217 22 C 9.258549 7.483793 7.588473 7.339785 7.878759 23 C 9.256363 7.670942 7.620080 7.537317 7.927658 24 C 8.367434 6.824743 6.587925 6.593406 6.867903 25 C 7.389830 5.626443 5.332760 5.231843 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619729 3.661341 28 C 4.385134 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396476 2.661601 1.921874 2.470295 3.062317 35 H 4.899377 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740513 5.870936 4.948540 5.668882 37 H 8.624917 6.561752 6.816851 6.309128 7.040357 38 H 10.098245 8.346804 8.551329 8.271062 8.857050 39 H 8.614538 7.279943 6.928154 7.069163 7.210623 40 H 6.836697 5.136350 4.614101 4.607223 4.787244 41 H 4.017989 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281206 6.755867 27 C 4.868285 7.230036 6.544864 10.512415 7.360064 28 C 6.122626 8.522814 7.897537 11.846706 8.739653 29 C 6.573671 8.983914 8.545678 12.898018 9.538874 30 C 5.869154 8.214589 7.958938 12.719736 9.088214 31 C 4.527861 6.852908 6.606898 11.480082 7.760467 32 H 6.767809 7.946084 7.060205 8.903364 7.156353 33 H 5.721306 7.616509 7.214020 11.287455 8.078930 34 H 2.423585 4.171092 3.155875 7.093498 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638031 10.050810 9.622253 13.915465 10.609270 43 H 6.515005 8.776599 8.662070 13.615031 9.866119 44 H 3.376874 5.133297 5.001511 9.872620 6.121873 45 H 2.554098 3.920870 3.531982 8.118962 4.475597 46 H 2.763860 4.791781 4.182565 8.565562 5.078198 47 H 2.689353 4.480413 4.393032 9.430160 5.579018 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022089 7.912764 6.702742 27 C 8.693419 9.600040 9.352075 8.129146 7.045225 28 C 10.076180 10.982952 10.710597 9.465845 8.406513 29 C 10.839120 11.845541 11.699431 10.509337 9.368656 30 C 10.323071 11.429510 11.446312 10.350887 9.121101 31 C 8.969705 10.100047 10.178343 9.135335 7.873684 32 H 7.939385 8.388140 8.110569 7.339033 6.830710 33 H 9.098609 10.063132 10.119280 9.214217 8.156444 34 H 5.101215 5.995522 5.840264 4.722358 3.528243 35 H 6.800790 8.069979 8.397441 7.540845 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657047 7.382049 6.399453 42 H 11.916413 12.911786 12.736762 11.526092 10.407408 43 H 11.054618 12.213259 12.313021 11.263451 10.001027 44 H 7.088683 8.245777 8.555162 7.777030 6.541179 45 H 5.419227 6.517942 6.812317 6.091334 4.901681 46 H 6.433291 7.420274 7.299576 6.144503 4.914664 47 H 6.774064 7.930396 8.086414 7.124042 5.812602 48 H 7.826016 8.928282 8.927711 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600728 6.418578 7.181766 7.195446 33 H 3.147787 3.670841 4.079438 4.070098 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210500 37 H 8.335468 9.140078 10.509869 11.159188 10.518684 38 H 10.049666 10.625020 12.010142 12.843352 12.381213 39 H 8.134274 8.165554 9.447864 10.583823 10.567434 40 H 5.881502 6.107375 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438118 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187454 3.923817 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025315 4.971965 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850807 8.751254 8.539576 5.213683 5.205115 37 H 9.141901 8.402544 9.278352 5.631265 6.814862 38 H 11.035688 9.148352 10.905967 7.020156 8.938929 39 H 9.429380 7.385274 9.487238 5.010289 8.078604 40 H 7.113876 6.458798 7.565504 2.740240 5.624274 41 H 3.368889 5.262721 4.234593 3.170633 4.520337 42 H 3.389604 7.961749 4.837075 6.929716 6.060440 43 H 2.135748 7.984880 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641732 2.557114 45 H 4.104364 4.598883 3.786520 2.554961 3.024761 46 H 4.246115 7.405612 6.244751 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870492 5.725148 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202914 8.801813 10.083008 7.316520 5.416464 42 H 11.087516 12.242319 13.914900 11.559062 9.476008 43 H 9.723336 11.167039 13.133733 11.532217 9.223540 44 H 6.023972 7.103702 9.055123 8.290415 6.096596 45 H 4.826023 5.525802 7.338637 6.660705 4.587134 46 H 5.803189 6.868350 8.444973 6.372313 4.036965 47 H 5.371116 6.958254 8.858587 7.544012 5.157533 48 H 6.700439 8.105763 9.917401 8.081602 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393295 6.056413 4.762141 4.403923 47 H 4.891527 6.870338 5.982151 4.904012 4.822615 48 H 3.550593 5.129147 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612556659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3104 758. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000004 0.000000537 0.000000280 2 9 0.000000322 0.000001054 0.000000630 3 9 -0.000000291 0.000000485 -0.000000048 4 8 -0.000000078 -0.000000037 -0.000000093 5 7 0.000000501 -0.000000275 0.000000554 6 7 0.000000537 -0.000000388 0.000000145 7 7 0.000001172 -0.000000390 0.000000607 8 7 -0.000000151 -0.000000060 -0.000000222 9 7 -0.000000523 -0.000001979 -0.000001178 10 6 0.000000830 -0.000000639 0.000000307 11 6 0.000000748 -0.000000207 0.000000614 12 6 0.000000505 0.000000247 0.000000366 13 6 0.000000008 0.000000403 0.000000142 14 6 -0.000000188 0.000000546 0.000000079 15 6 -0.000000522 0.000000841 -0.000000074 16 6 -0.000000112 0.000000419 0.000000149 17 6 -0.000000139 0.000000138 0.000000015 18 6 -0.000000139 -0.000000002 -0.000000215 19 6 -0.000000146 -0.000001848 -0.000000721 20 6 -0.000000192 -0.000000565 -0.000000377 21 6 -0.000000120 -0.000000716 -0.000000363 22 6 -0.000000316 -0.000001081 -0.000000501 23 6 -0.000000384 -0.000001281 -0.000000801 24 6 -0.000000400 -0.000001087 -0.000000873 25 6 -0.000000461 -0.000000686 -0.000000610 26 6 0.000000005 0.000000547 0.000000245 27 6 -0.000000146 0.000000410 0.000000085 28 6 -0.000000193 0.000000670 0.000000102 29 6 -0.000000002 0.000000973 0.000000369 30 6 0.000000138 0.000001114 0.000000563 31 6 0.000000140 0.000000916 0.000000443 32 1 0.000000854 -0.000001006 0.000000248 33 1 0.000000779 0.000000280 0.000000631 34 1 -0.000000087 -0.000000171 -0.000000119 35 1 -0.000000020 0.000000860 0.000000322 36 1 -0.000000046 0.000000108 -0.000000003 37 1 0.000000042 -0.000000622 -0.000000191 38 1 -0.000000077 -0.000001290 -0.000000512 39 1 -0.000000533 -0.000001263 -0.000000911 40 1 -0.000000442 -0.000000561 -0.000000563 41 1 -0.000000240 0.000000142 -0.000000113 42 1 -0.000000041 0.000001140 0.000000411 43 1 0.000000252 0.000001394 0.000000714 44 1 0.000000562 0.000000437 0.000000611 45 1 0.000000456 0.000000016 0.000000316 46 1 -0.000000657 0.000000532 -0.000000288 47 1 -0.000000658 0.000000971 -0.000000122 48 1 -0.000000551 0.000000976 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000057 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= 4.41D-11 DEPred=-1.08D-11 R=-4.10D+00 Trust test=-4.10D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00303 0.00323 0.00415 0.00675 Eigenvalues --- 0.00806 0.00952 0.01115 0.01402 0.01635 Eigenvalues --- 0.01807 0.01926 0.02047 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02239 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02419 Eigenvalues --- 0.02498 0.02530 0.03248 0.04653 0.04683 Eigenvalues --- 0.04897 0.05128 0.05464 0.05555 0.05594 Eigenvalues --- 0.05792 0.05943 0.06748 0.06882 0.07295 Eigenvalues --- 0.07449 0.08557 0.08605 0.09813 0.12755 Eigenvalues --- 0.15076 0.15590 0.15776 0.15829 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16082 0.16166 0.16881 0.18237 Eigenvalues --- 0.18993 0.19414 0.20768 0.21998 0.22064 Eigenvalues --- 0.22376 0.22928 0.23276 0.23407 0.23996 Eigenvalues --- 0.24433 0.24688 0.24848 0.24922 0.25013 Eigenvalues --- 0.25132 0.25338 0.25812 0.26052 0.27443 Eigenvalues --- 0.27804 0.29527 0.29814 0.30677 0.31458 Eigenvalues --- 0.32858 0.33627 0.34449 0.34508 0.34540 Eigenvalues --- 0.34638 0.34696 0.34819 0.35336 0.35419 Eigenvalues --- 0.35421 0.35469 0.35492 0.35495 0.35661 Eigenvalues --- 0.35788 0.35959 0.36002 0.36611 0.36906 Eigenvalues --- 0.40277 0.40370 0.41065 0.41949 0.42450 Eigenvalues --- 0.43004 0.44533 0.45516 0.45908 0.46733 Eigenvalues --- 0.46858 0.46962 0.47579 0.47799 0.48105 Eigenvalues --- 0.48527 0.49066 0.49282 0.51112 0.51915 Eigenvalues --- 0.52535 0.53978 0.54414 0.56557 0.59609 Eigenvalues --- 0.63009 0.68226 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.34106621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77204885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00002 -0.00002 -1.56103 D15 2.57660 -0.00000 0.00000 -0.00002 -0.00002 2.57658 D16 0.53645 -0.00000 0.00000 -0.00002 -0.00002 0.53643 D17 1.54052 -0.00000 0.00000 -0.00002 -0.00002 1.54050 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60508 D19 -2.64520 -0.00000 0.00000 -0.00002 -0.00002 -2.64522 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 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0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.561825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976550 6.695308 2 9 0 -1.994932 10.815072 2.800228 3 9 0 2.386813 9.360387 -0.036212 4 8 0 1.081047 8.426434 4.479428 5 7 0 1.111868 11.203954 5.090586 6 7 0 2.122268 10.931489 5.941122 7 7 0 2.691591 12.622667 4.552992 8 7 0 -0.489686 7.380886 6.490444 9 7 0 3.765486 4.212475 11.970505 10 6 0 3.042673 11.807022 5.579365 11 6 0 1.468326 12.209210 4.271942 12 6 0 -0.110363 10.433918 5.116123 13 6 0 -0.055275 9.193685 4.184160 14 6 0 -1.352878 8.342788 4.378981 15 6 0 -1.366044 7.118869 3.456115 16 6 0 -1.475982 7.894160 5.808426 17 6 0 -2.183962 7.277341 8.050468 18 6 0 -0.864675 7.031825 7.769173 19 6 0 2.980420 4.692549 11.260193 20 6 0 0.122897 6.437263 8.679398 21 6 0 -0.115393 6.360347 10.059259 22 6 0 0.815451 5.786721 10.908713 23 6 0 2.015190 5.282249 10.387341 24 6 0 2.268736 5.360323 9.011664 25 6 0 1.328112 5.933310 8.170924 26 6 0 0.068877 9.646685 2.734784 27 6 0 1.185273 9.289552 1.978180 28 6 0 1.299762 9.720079 0.665684 29 6 0 0.335897 10.505866 0.054364 30 6 0 -0.782588 10.869134 0.796868 31 6 0 -0.895174 10.438615 2.108432 32 1 0 3.999947 11.861943 6.080476 33 1 0 0.813931 12.605632 3.508051 34 1 0 0.898236 7.980070 5.329393 35 1 0 -2.211527 8.977207 4.142409 36 1 0 -2.733962 7.069970 8.957254 37 1 0 -1.029302 6.767004 10.479593 38 1 0 0.623718 5.734181 11.974957 39 1 0 3.197158 4.969739 8.608953 40 1 0 1.518998 5.987466 7.105001 41 1 0 1.958251 8.675592 2.423276 42 1 0 0.459437 10.823618 -0.974784 43 1 0 -1.569423 11.481993 0.371143 44 1 0 -0.941485 11.084461 4.839067 45 1 0 -0.251447 10.109609 6.148624 46 1 0 -0.485094 6.498896 3.638103 47 1 0 -2.260451 6.517003 3.635718 48 1 0 -1.365596 7.427201 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916186 0.000000 3 F 8.710037 5.418597 0.000000 4 O 4.634527 4.241103 4.792525 0.000000 5 N 5.441316 3.879327 5.595380 2.844131 0.000000 6 N 5.930895 5.179779 6.186022 3.081557 1.348539 7 N 7.626736 5.320064 5.638808 4.495290 2.190268 8 N 2.553705 5.260902 7.402020 2.757636 4.374977 9 N 9.342830 12.683481 13.136324 9.004438 10.161484 10 C 7.211364 5.838239 6.160429 4.060322 2.081010 11 C 6.590745 4.012945 5.245913 3.808206 1.344537 12 C 4.083931 3.010025 5.825368 2.419676 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002812 5.874924 2.437432 3.842867 15 C 3.712546 3.806259 5.595059 2.957220 5.049700 16 C 1.734643 4.224960 7.157569 2.930520 4.262276 17 C 1.713058 6.333742 9.519741 4.973231 5.919603 18 C 2.540648 6.346720 8.770315 4.068562 5.337436 19 C 8.183198 11.567646 12.237233 7.970464 9.162638 20 C 3.979691 7.629878 9.467409 4.744955 6.048056 21 C 4.695275 8.721856 10.824963 6.069160 7.046589 22 C 6.069270 9.946361 11.620313 6.955166 7.955180 23 C 6.759254 10.210655 11.199097 6.757363 7.996136 24 C 6.292595 9.301349 9.893357 5.599358 7.131706 25 C 4.977816 7.982393 8.956718 4.461373 6.108595 26 C 5.260835 2.372492 3.623977 2.357389 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654777 28 C 7.588153 4.075574 1.343024 4.033113 4.670862 29 C 7.835310 3.614989 2.350868 4.945753 5.143246 30 C 6.922378 2.342254 3.607692 4.795954 4.705006 31 C 5.602075 1.352690 4.066142 3.684555 3.675215 32 H 7.998600 6.913360 6.802489 4.783937 3.123112 33 H 6.772255 3.405412 5.056419 4.298909 2.134920 34 H 4.097114 4.775388 5.736798 0.977292 3.239768 35 H 2.843511 2.286069 6.225145 3.355290 4.111252 36 H 2.447739 7.244371 10.599565 6.036987 6.843344 37 H 4.419134 8.734526 11.356833 6.573376 7.301544 38 H 6.765952 10.809645 12.669888 7.977489 8.806320 39 H 7.118200 9.739969 9.730022 5.786159 7.456056 40 H 4.921983 7.361016 7.945227 3.610263 5.606726 41 H 6.555322 4.510779 2.588762 2.249295 3.771408 42 H 8.869010 4.502745 2.595523 5.990102 6.112203 43 H 7.364061 2.554662 4.507654 5.765365 5.435050 44 H 4.146959 2.310668 6.149662 3.359328 2.072149 45 H 3.494192 3.840465 6.765644 2.719344 2.043445 46 H 4.204442 4.648766 5.471433 2.622218 5.176637 47 H 3.462228 4.386563 6.570005 3.939972 5.954551 48 H 4.608818 3.468106 4.877584 3.358019 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430435 0.000000 9 N 9.175989 11.265171 7.627345 0.000000 10 C 1.320821 1.357194 5.735703 9.952199 0.000000 11 C 2.201448 1.321481 5.662885 11.335457 2.085588 12 C 2.431633 3.599817 3.369517 10.035493 3.470106 13 C 3.293718 4.408994 2.965450 10.001892 4.286422 14 C 4.606332 5.891126 2.475607 10.044321 5.723871 15 C 5.734079 6.925268 3.169197 10.357344 6.776707 16 C 4.710667 6.426784 1.304369 8.888139 5.981738 17 C 6.028745 8.035911 2.305422 7.756032 7.344526 18 C 5.241277 7.365349 1.377538 6.858449 6.547147 19 C 8.243380 10.390223 6.482230 1.162473 9.104471 20 C 5.629716 7.866678 2.461138 5.389761 6.853437 21 C 6.546871 8.798567 3.730689 4.829849 7.727166 22 C 7.270033 9.520780 4.875023 3.508328 8.343050 23 C 7.189871 9.401004 5.085714 2.591209 8.169762 24 C 6.362985 8.532303 4.248308 3.508926 7.344357 25 C 5.530325 7.726318 2.867731 4.831034 6.645027 26 C 4.018426 4.363597 4.421631 11.335525 4.647812 27 C 4.390766 4.473065 5.177742 11.501338 4.770338 28 C 5.474877 5.047115 6.527004 12.814542 5.615811 29 C 6.166538 5.501617 7.202097 13.905512 6.288504 30 C 5.908082 5.408629 6.683597 13.778471 6.195526 31 C 4.902795 4.859099 5.358746 12.559740 5.424625 32 H 2.100201 2.150279 6.356473 9.657214 1.081898 33 H 3.230222 2.148907 6.155652 12.278839 3.145697 34 H 3.253205 5.037124 1.906145 8.155996 4.393934 35 H 5.082949 6.123603 3.320578 10.941044 6.138347 36 H 6.898648 8.925614 3.349417 7.712833 8.198737 37 H 6.919036 9.124606 4.072021 5.633688 8.123730 38 H 8.103383 10.335032 5.833626 3.490891 9.145180 39 H 6.619303 8.676042 4.888203 3.492346 7.480020 40 H 5.114872 7.205110 2.520737 5.645390 6.206156 41 H 4.182250 4.544543 4.920418 10.692760 4.576322 42 H 7.113817 6.226989 8.275437 14.906968 7.113161 43 H 6.704946 6.078260 7.445183 14.691915 6.964384 44 H 3.259527 3.955649 4.080151 10.965272 4.116267 45 H 2.520530 4.186045 2.760349 9.209031 3.749199 46 H 5.634724 6.959089 2.985595 9.629334 6.662570 47 H 6.634064 7.914748 3.468625 10.539993 7.738551 48 H 6.076990 6.932215 4.175833 11.318496 6.976724 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379713 1.552344 0.000000 14 C 4.787470 2.541662 1.563890 0.000000 15 C 5.883095 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965564 2.519010 1.503241 2.479220 17 C 7.206927 4.782696 4.811655 3.912249 4.669281 18 C 6.669246 4.379715 4.263929 3.667474 4.342974 19 C 10.374116 8.959121 8.918852 8.913630 9.256480 20 C 7.385879 5.359532 5.276056 4.929758 5.473958 21 C 8.379165 6.405357 6.522899 6.142231 6.763209 22 C 9.258582 7.483827 7.588490 7.339791 7.878754 23 C 9.256346 7.670945 7.620079 7.537318 7.927661 24 C 8.367370 6.824714 6.587905 6.593401 6.867914 25 C 7.389766 5.626410 5.332738 5.231837 5.558188 26 C 3.299674 2.514487 1.523586 2.534743 2.994858 27 C 3.723691 3.582588 2.532686 3.619727 3.661335 28 C 4.385122 4.722757 3.806953 4.766761 4.653958 29 C 4.687402 5.081902 4.350867 5.121834 5.093158 30 C 4.351846 4.392866 3.848358 4.420316 4.634275 31 C 3.660864 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211569 6.628142 7.627443 33 H 1.081163 2.855968 3.585251 4.860598 5.904198 34 H 4.396457 2.661603 1.921875 2.470296 3.062320 35 H 4.899382 2.735876 2.167493 1.093495 2.153894 36 H 8.125463 5.740532 5.870941 4.948539 5.668873 37 H 8.625004 6.561823 6.816890 6.309141 7.040345 38 H 10.098306 8.346856 8.551357 8.271070 8.857041 39 H 8.614433 7.279890 6.928119 7.069154 7.210638 40 H 6.836585 5.136282 4.614054 4.607212 4.787266 41 H 4.017966 3.823912 2.724596 3.859938 3.813277 42 H 5.519589 6.129901 5.434732 6.172666 6.057261 43 H 4.997299 5.073673 4.697669 5.095514 5.347454 44 H 2.719170 1.091206 2.188449 2.810283 4.221224 45 H 3.299679 1.091393 2.176355 2.732479 4.175699 46 H 6.068385 4.220115 2.782950 2.168384 1.092501 47 H 6.834455 4.707091 3.511155 2.170166 1.092915 48 H 5.862923 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719467 3.025739 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942204 3.762442 2.451184 2.423804 25 C 4.158037 3.762392 2.485247 3.716611 1.401805 26 C 3.860726 6.240639 5.749269 10.281204 6.755867 27 C 4.868283 7.230036 6.544863 10.512410 7.360062 28 C 6.122625 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983916 8.545678 12.898014 9.538873 30 C 5.869155 8.214594 7.958940 12.719733 9.088216 31 C 4.527863 6.852914 6.606902 11.480080 7.760469 32 H 6.767800 7.946080 7.060191 8.903321 7.156330 33 H 5.721310 7.616535 7.214029 11.287438 8.078931 34 H 2.423585 4.171094 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825952 2.737578 2.728298 4.581547 2.162637 38 H 6.862970 5.066164 4.646268 2.673935 3.406737 39 H 6.183318 5.881614 4.632053 2.674488 3.407296 40 H 3.779748 4.033559 2.685835 4.591098 2.151776 41 H 4.885062 7.125892 6.264943 9.746824 6.893309 42 H 7.638030 10.050812 9.622253 13.915460 10.609269 43 H 6.515007 8.776605 8.662074 13.615030 9.866121 44 H 3.376886 5.133323 5.001528 9.872626 6.121886 45 H 2.554101 3.920889 3.531994 8.118968 4.475608 46 H 2.763860 4.791774 4.182563 8.565567 5.078199 47 H 2.689351 4.480400 4.393026 9.430163 5.579015 48 H 3.434340 5.703702 5.399248 10.233844 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030063 9.070271 9.022088 7.912743 6.702720 27 C 8.693435 9.600053 9.352071 8.129122 7.045200 28 C 10.076196 10.982965 10.710593 9.465821 8.406489 29 C 10.839138 11.845556 11.699428 10.509315 9.368634 30 C 10.323091 11.429526 11.446310 10.350868 9.121081 31 C 8.969726 10.100065 10.178343 9.135316 7.873664 32 H 7.939414 8.388160 8.110532 7.338939 6.830620 33 H 9.098657 10.063168 10.119268 9.214158 8.156387 34 H 5.101234 5.995536 5.840262 4.722337 3.528218 35 H 6.800798 8.069985 8.397441 7.540839 6.166302 36 H 2.928290 4.248911 5.272147 5.287045 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244307 9.036273 8.657041 7.382023 6.399426 42 H 11.916431 12.911800 12.736758 11.526070 10.407386 43 H 11.054640 12.213277 12.313021 11.263433 10.001009 44 H 7.088729 8.245816 8.555170 7.777007 6.541154 45 H 5.419275 6.517981 6.812325 6.091309 4.901650 46 H 6.433282 7.420268 7.299579 6.144517 4.914679 47 H 6.774046 7.930381 8.086416 7.124061 5.812622 48 H 7.826012 8.928279 8.927714 7.816122 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617325 5.600752 6.418610 7.181798 7.195473 33 H 3.147764 3.670802 4.079399 4.070072 3.593719 34 H 3.193343 3.609399 4.993900 5.875525 5.631664 35 H 2.762218 4.039764 4.996862 5.053541 4.100476 36 H 7.294827 8.306288 9.593964 10.024513 9.210505 37 H 8.335505 9.140111 10.509901 11.159223 10.518722 38 H 10.049693 10.625044 12.010166 12.843377 12.381240 39 H 8.134238 8.165514 9.447824 10.583785 10.567399 40 H 5.881457 6.107327 7.446159 8.457373 8.301839 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985966 4.051048 45 H 3.459944 4.486565 5.711446 6.135307 5.431416 46 H 3.321362 3.651470 4.732548 5.438109 5.221121 47 H 4.004043 4.723079 5.635239 5.956353 5.402240 48 H 2.662848 3.187449 3.923811 4.232231 3.844712 31 32 33 34 35 31 C 0.000000 32 H 6.462601 0.000000 33 H 3.094501 4.161867 0.000000 34 H 4.431180 5.025304 4.971943 0.000000 35 H 2.829410 7.117599 4.766684 3.474743 0.000000 36 H 7.850814 8.751251 8.539608 5.213686 5.205115 37 H 9.141940 8.402618 9.278442 5.631297 6.814878 38 H 11.035717 9.148404 10.906031 7.020178 8.938939 39 H 9.429346 7.385130 9.487140 5.010254 8.078594 40 H 7.113836 6.458656 7.565401 2.740183 5.624261 41 H 3.368889 5.262743 4.234550 3.170631 4.520336 42 H 3.389604 7.961785 4.837049 6.929715 6.060441 43 H 2.135748 7.984906 4.096722 6.552637 4.572603 44 H 2.806356 5.153963 2.677135 3.641736 2.557119 45 H 4.104361 4.598877 3.786527 2.554965 3.024755 46 H 4.246110 7.405610 6.244726 2.639686 3.062175 47 H 4.424435 8.587072 6.821988 3.871227 2.512315 48 H 3.062599 7.870499 5.725129 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305465 0.000000 38 H 4.707958 2.456687 0.000000 39 H 6.301623 4.959074 4.305455 0.000000 40 H 4.763436 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801843 10.083030 7.316477 5.416412 42 H 11.087517 12.242353 13.914925 11.559024 9.475968 43 H 9.723343 11.167078 13.133762 11.532183 9.223504 44 H 6.023999 7.103779 9.055179 8.290369 6.096539 45 H 4.826042 5.525881 7.338694 6.660657 4.587068 46 H 5.803180 6.868335 8.444962 6.372334 4.036995 47 H 5.371101 6.958222 8.858563 7.544043 5.157574 48 H 6.700431 8.105756 9.917395 8.081615 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529314 0.000000 45 H 4.562608 7.194310 6.082745 1.772407 0.000000 46 H 3.490523 6.393285 6.056406 4.762144 4.403925 47 H 4.891521 6.870331 5.982148 4.904017 4.822614 48 H 3.550589 5.129139 4.542107 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614420003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000037 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2076 974. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000068 0.000000582 0.000000186 2 9 0.000000324 0.000001044 0.000000619 3 9 -0.000000301 0.000000517 -0.000000062 4 8 -0.000000078 0.000000018 -0.000000328 5 7 0.000000676 0.000000071 0.000000172 6 7 0.000000820 -0.000000582 0.000000599 7 7 0.000000633 -0.000000448 0.000000371 8 7 -0.000000329 0.000000137 -0.000000113 9 7 -0.000000450 -0.000002023 -0.000001114 10 6 0.000000763 -0.000000857 0.000000333 11 6 0.000000837 0.000000135 0.000000630 12 6 0.000000439 -0.000000070 0.000000340 13 6 0.000000127 0.000000446 0.000000155 14 6 -0.000000129 0.000000542 0.000000163 15 6 -0.000000526 0.000000732 -0.000000087 16 6 -0.000000026 0.000000360 -0.000000060 17 6 0.000000003 0.000000240 -0.000000079 18 6 -0.000000137 -0.000000351 0.000000065 19 6 -0.000000441 -0.000001693 -0.000000979 20 6 -0.000000211 -0.000000495 -0.000000330 21 6 -0.000000091 -0.000000731 -0.000000495 22 6 0.000000022 -0.000001140 -0.000000598 23 6 -0.000000430 -0.000001262 -0.000000726 24 6 -0.000000518 -0.000001130 -0.000000740 25 6 -0.000000346 -0.000000760 -0.000000468 26 6 0.000000056 0.000000545 0.000000226 27 6 -0.000000089 0.000000430 0.000000005 28 6 -0.000000208 0.000000611 0.000000236 29 6 0.000000011 0.000001001 0.000000322 30 6 0.000000158 0.000001123 0.000000490 31 6 0.000000081 0.000000951 0.000000498 32 1 0.000000886 -0.000001002 0.000000269 33 1 0.000000855 0.000000213 0.000000782 34 1 -0.000000268 -0.000000126 0.000000056 35 1 0.000000000 0.000000903 0.000000323 36 1 0.000000014 0.000000103 0.000000056 37 1 0.000000040 -0.000000543 -0.000000181 38 1 -0.000000051 -0.000001241 -0.000000542 39 1 -0.000000601 -0.000001300 -0.000000890 40 1 -0.000000493 -0.000000634 -0.000000586 41 1 -0.000000263 0.000000181 -0.000000134 42 1 -0.000000037 0.000001140 0.000000416 43 1 0.000000236 0.000001398 0.000000720 44 1 0.000000583 0.000000432 0.000000530 45 1 0.000000446 0.000000054 0.000000416 46 1 -0.000000681 0.000000549 -0.000000304 47 1 -0.000000680 0.000000951 -0.000000136 48 1 -0.000000557 0.000000979 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000068 Search for a local minimum. Step number 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= -2.73D-11 DEPred=-2.56D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00295 0.00323 0.00412 0.00657 Eigenvalues --- 0.00810 0.00960 0.01127 0.01400 0.01636 Eigenvalues --- 0.01807 0.01927 0.02050 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02188 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02239 Eigenvalues --- 0.02247 0.02262 0.02272 0.02297 0.02423 Eigenvalues --- 0.02499 0.02530 0.03253 0.04662 0.04682 Eigenvalues --- 0.04948 0.05137 0.05463 0.05553 0.05595 Eigenvalues --- 0.05818 0.05965 0.06747 0.06887 0.07313 Eigenvalues --- 0.07446 0.08570 0.08604 0.09829 0.12745 Eigenvalues --- 0.15009 0.15591 0.15785 0.15850 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16018 0.16083 0.16164 0.16858 0.18353 Eigenvalues --- 0.19033 0.19420 0.20772 0.22017 0.22172 Eigenvalues --- 0.22414 0.22930 0.23277 0.23420 0.23989 Eigenvalues --- 0.24436 0.24678 0.24844 0.24924 0.25012 Eigenvalues --- 0.25133 0.25336 0.25811 0.26085 0.27368 Eigenvalues --- 0.27796 0.29526 0.29802 0.30643 0.31450 Eigenvalues --- 0.32859 0.33619 0.34455 0.34507 0.34546 Eigenvalues --- 0.34667 0.34693 0.34820 0.35336 0.35419 Eigenvalues --- 0.35422 0.35469 0.35493 0.35494 0.35660 Eigenvalues --- 0.35794 0.35958 0.36000 0.36612 0.36909 Eigenvalues --- 0.40295 0.40370 0.41058 0.41951 0.42453 Eigenvalues --- 0.43000 0.44538 0.45512 0.46006 0.46741 Eigenvalues --- 0.46850 0.46961 0.47573 0.47795 0.48103 Eigenvalues --- 0.48506 0.49038 0.49317 0.51127 0.51930 Eigenvalues --- 0.52595 0.53981 0.54436 0.56539 0.59614 Eigenvalues --- 0.62959 0.68253 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.14945855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80269774D-03 Quartic linear search produced a step of -0.22840. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 -0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 -0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 -0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 -0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 -0.00000 0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 0.00000 -0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 -0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 -0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11180 0.00000 0.00000 -0.00000 0.00000 2.11181 A5 2.25689 -0.00000 -0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 -0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 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 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.489041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976565 6.695312 2 9 0 -1.994935 10.815064 2.800225 3 9 0 2.386819 9.360397 -0.036210 4 8 0 1.081049 8.426433 4.479427 5 7 0 1.111863 11.203955 5.090586 6 7 0 2.122265 10.931492 5.941122 7 7 0 2.691580 12.622674 4.552994 8 7 0 -0.489685 7.380881 6.490442 9 7 0 3.765481 4.212461 11.970503 10 6 0 3.042665 11.807028 5.579366 11 6 0 1.468317 12.209214 4.271945 12 6 0 -0.110365 10.433915 5.116122 13 6 0 -0.055274 9.193683 4.184158 14 6 0 -1.352876 8.342784 4.378980 15 6 0 -1.366039 7.118863 3.456114 16 6 0 -1.475979 7.894159 5.808425 17 6 0 -2.183956 7.277358 8.050474 18 6 0 -0.864673 7.031828 7.769175 19 6 0 2.980416 4.692539 11.260192 20 6 0 0.122899 6.437264 8.679398 21 6 0 -0.115387 6.360356 10.059261 22 6 0 0.815455 5.786727 10.908715 23 6 0 2.015188 5.282243 10.387340 24 6 0 2.268730 5.360307 9.011662 25 6 0 1.328107 5.933298 8.170923 26 6 0 0.068878 9.646684 2.734782 27 6 0 1.185277 9.289555 1.978180 28 6 0 1.299766 9.720084 0.665684 29 6 0 0.335900 10.505869 0.054364 30 6 0 -0.782588 10.869132 0.796866 31 6 0 -0.895175 10.438611 2.108430 32 1 0 3.999940 11.861952 6.080475 33 1 0 0.813920 12.605636 3.508055 34 1 0 0.898237 7.980069 5.329392 35 1 0 -2.211525 8.977201 4.142406 36 1 0 -2.733953 7.069997 8.957263 37 1 0 -1.029292 6.767022 10.479597 38 1 0 0.623726 5.734195 11.974959 39 1 0 3.197146 4.969713 8.608950 40 1 0 1.518989 5.987446 7.104999 41 1 0 1.958257 8.675598 2.423276 42 1 0 0.459440 10.823622 -0.974783 43 1 0 -1.569424 11.481989 0.371141 44 1 0 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6.333735 9.519742 4.973229 5.919588 18 C 2.540648 6.346718 8.770317 4.068562 5.337431 19 C 8.183198 11.567648 12.237237 7.970467 9.162646 20 C 3.979691 7.629878 9.467411 4.744956 6.048055 21 C 4.695275 8.721854 10.824963 6.069158 7.046583 22 C 6.069271 9.946360 11.620313 6.955165 7.955177 23 C 6.759254 10.210657 11.199101 6.757366 7.996142 24 C 6.292595 9.301353 9.893364 5.599363 7.131718 25 C 4.977816 7.982396 8.956725 4.461379 6.108606 26 C 5.260831 2.372492 3.623977 2.357390 3.010436 27 C 6.418391 3.621696 2.346591 2.648033 3.654777 28 C 7.588152 4.075574 1.343024 4.033113 4.670861 29 C 7.835309 3.614989 2.350868 4.945754 5.143246 30 C 6.922373 2.342254 3.607692 4.795954 4.705006 31 C 5.602069 1.352690 4.066142 3.684555 3.675216 32 H 7.998587 6.913360 6.802483 4.783939 3.123112 33 H 6.772237 3.405412 5.056422 4.298913 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239770 35 H 2.843509 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244363 10.599566 6.036984 6.843325 37 H 4.419134 8.734521 11.356831 6.573372 7.301531 38 H 6.765952 10.809642 12.669887 7.977487 8.806313 39 H 7.118201 9.739975 9.730032 5.786168 7.456076 40 H 4.921983 7.361021 7.945237 3.610274 5.606744 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112202 43 H 7.364056 2.554662 4.507654 5.765366 5.435050 44 H 4.146941 2.310669 6.149661 3.359328 2.072149 45 H 3.494174 3.840466 6.765644 2.719344 2.043445 46 H 4.204451 4.648766 5.471440 2.622219 5.176639 47 H 3.462241 4.386562 6.570012 3.939972 5.954552 48 H 4.608825 3.468106 4.877591 3.358019 5.253495 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430439 0.000000 9 N 9.176000 11.265184 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952213 0.000000 11 C 2.201448 1.321481 5.662889 11.335468 2.085588 12 C 2.431634 3.599816 3.369519 10.035498 3.470106 13 C 3.293718 4.408995 2.965452 10.001895 4.286422 14 C 4.606333 5.891126 2.475607 10.044320 5.723871 15 C 5.734079 6.925270 3.169194 10.357340 6.776708 16 C 4.710665 6.426781 1.304369 8.888139 5.981736 17 C 6.028731 8.035896 2.305422 7.756032 7.344512 18 C 5.241274 7.365345 1.377538 6.858448 6.547144 19 C 8.243389 10.390234 6.482230 1.162473 9.104484 20 C 5.629717 7.866679 2.461139 5.389761 6.853438 21 C 6.546865 8.798560 3.730689 4.829849 7.727160 22 C 7.270030 9.520777 4.875023 3.508328 8.343048 23 C 7.189878 9.401012 5.085714 2.591209 8.169771 24 C 6.363000 8.532321 4.248308 3.508925 7.344376 25 C 5.530338 7.726333 2.867731 4.831033 6.645042 26 C 4.018425 4.363597 4.421633 11.335528 4.647812 27 C 4.390765 4.473064 5.177745 11.501342 4.770336 28 C 5.474875 5.047114 6.527006 12.814546 5.615808 29 C 6.166536 5.501615 7.202099 13.905516 6.288501 30 C 5.908081 5.408628 6.683599 13.778475 6.195524 31 C 4.902795 4.859099 5.358747 12.559743 5.424624 32 H 2.100200 2.150279 6.356478 9.657231 1.081898 33 H 3.230222 2.148906 6.155654 12.278848 3.145697 34 H 3.253207 5.037127 1.906146 8.155999 4.393936 35 H 5.082948 6.123602 3.320579 10.941044 6.138346 36 H 6.898630 8.925593 3.349417 7.712832 8.198718 37 H 6.919022 9.124591 4.072021 5.633687 8.123716 38 H 8.103376 10.335024 5.833626 3.490891 9.145173 39 H 6.619327 8.676070 4.888203 3.492345 7.480049 40 H 5.114894 7.205133 2.520737 5.645390 6.206181 41 H 4.182247 4.544543 4.920422 10.692764 4.576319 42 H 7.113815 6.226987 8.275439 14.906972 7.113158 43 H 6.704946 6.078258 7.445184 14.691918 6.964383 44 H 3.259527 3.955648 4.080152 10.965276 4.116266 45 H 2.520531 4.186045 2.760350 9.209035 3.749199 46 H 5.634726 6.959092 2.985592 9.629330 6.662572 47 H 6.634064 7.914749 3.468622 10.539987 7.738552 48 H 6.076991 6.932218 4.175831 11.318493 6.976725 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379714 1.552343 0.000000 14 C 4.787470 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445122 2.965560 2.519009 1.503241 2.479220 17 C 7.206912 4.782682 4.811651 3.912249 4.669287 18 C 6.669242 4.379710 4.263928 3.667475 4.342975 19 C 10.374124 8.959125 8.918855 8.913630 9.256476 20 C 7.385879 5.359531 5.276057 4.929758 5.473957 21 C 8.379158 6.405352 6.522897 6.142230 6.763210 22 C 9.258579 7.483824 7.588490 7.339790 7.878753 23 C 9.256353 7.670948 7.620082 7.537318 7.927658 24 C 8.367384 6.824722 6.587910 6.593401 6.867909 25 C 7.389778 5.626417 5.332743 5.231838 5.558184 26 C 3.299676 2.514486 1.523586 2.534744 2.994860 27 C 3.723692 3.582587 2.532686 3.619728 3.661340 28 C 4.385122 4.722756 3.806953 4.766763 4.653963 29 C 4.687402 5.081902 4.350867 5.121835 5.093163 30 C 4.351846 4.392866 3.848358 4.420317 4.634278 31 C 3.660864 3.108402 2.562017 3.123681 3.613682 32 H 3.130574 4.456891 5.211569 6.628143 7.627444 33 H 1.081163 2.855968 3.585253 4.860599 5.904201 34 H 4.396459 2.661602 1.921875 2.470294 3.062318 35 H 4.899380 2.735875 2.167493 1.093495 2.153895 36 H 8.125444 5.740516 5.870936 4.948539 5.668881 37 H 8.624990 6.561813 6.816886 6.309141 7.040348 38 H 10.098299 8.346850 8.551355 8.271070 8.857042 39 H 8.614456 7.279903 6.928127 7.069155 7.210632 40 H 6.836605 5.136294 4.614062 4.607212 4.787259 41 H 4.017967 3.823911 2.724596 3.859940 3.813282 42 H 5.519588 6.129900 5.434732 6.172667 6.057266 43 H 4.997299 5.073673 4.697669 5.095515 5.347457 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732478 4.175697 46 H 6.068388 4.220115 2.782951 2.168384 1.092501 47 H 6.834457 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719467 3.025739 2.501359 3.715891 1.402396 22 C 5.975358 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942204 3.762442 2.451183 2.423804 25 C 4.158037 3.762392 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749269 10.281207 6.755868 27 C 4.868284 7.230036 6.544864 10.512414 7.360064 28 C 6.122626 8.522813 7.897537 11.846704 8.739653 29 C 6.573671 8.983914 8.545679 12.898017 9.538875 30 C 5.869155 8.214590 7.958940 12.719736 9.088216 31 C 4.527862 6.852909 6.606901 11.480083 7.760469 32 H 6.767799 7.946067 7.060189 8.903336 7.156333 33 H 5.721307 7.616519 7.214024 11.287446 8.078930 34 H 2.423584 4.171092 3.155876 7.093498 3.768812 35 H 2.118874 4.261833 4.330351 9.796809 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825952 2.737578 2.728298 4.581547 2.162637 38 H 6.862970 5.066164 4.646268 2.673935 3.406736 39 H 6.183318 5.881614 4.632053 2.674487 3.407296 40 H 3.779748 4.033559 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746828 6.893311 42 H 7.638031 10.050811 9.622254 13.915464 10.609271 43 H 6.515007 8.776601 8.662073 13.615033 9.866121 44 H 3.376882 5.133308 5.001523 9.872629 6.121885 45 H 2.554097 3.920872 3.531988 8.118972 4.475606 46 H 2.763861 4.791781 4.182565 8.565563 5.078198 47 H 2.689352 4.480409 4.393028 9.430158 5.579014 48 H 3.434340 5.703707 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030062 9.070271 9.022090 7.912749 6.702725 27 C 8.693435 9.600053 9.352074 8.129129 7.045206 28 C 10.076195 10.982965 10.710596 9.465827 8.406495 29 C 10.839137 11.845556 11.699430 10.509321 9.368639 30 C 10.323089 11.429526 11.446313 10.350873 9.121086 31 C 8.969724 10.100064 10.178345 9.135321 7.873668 32 H 7.939409 8.388159 8.110543 7.338961 6.830637 33 H 9.098650 10.063164 10.119273 9.214171 8.156397 34 H 5.101232 5.995536 5.840265 4.722342 3.528223 35 H 6.800797 8.069985 8.397441 7.540839 6.166303 36 H 2.928289 4.248911 5.272146 5.287044 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244307 9.036273 8.657044 7.382030 6.399433 42 H 11.916430 12.911800 12.736761 11.526076 10.407391 43 H 11.054638 12.213276 12.313023 11.263437 10.001013 44 H 7.088724 8.245812 8.555172 7.777014 6.541159 45 H 5.419269 6.517978 6.812327 6.091316 4.901657 46 H 6.433283 7.420268 7.299576 6.144511 4.914675 47 H 6.774047 7.930381 8.086412 7.124053 5.812615 48 H 7.826012 8.928278 8.927711 7.816118 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617324 5.600749 6.418606 7.181794 7.195470 33 H 3.147766 3.670806 4.079403 4.070074 3.593720 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996863 5.053541 4.100476 36 H 7.294823 8.306287 9.593963 10.024511 9.210501 37 H 8.335501 9.140108 10.509898 11.159220 10.518718 38 H 10.049691 10.625042 12.010164 12.843376 12.381238 39 H 8.134246 8.165523 9.447833 10.583794 10.567406 40 H 5.881465 6.107337 7.446168 8.457381 8.301846 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221124 47 H 4.004045 4.723084 5.635245 5.956358 5.402243 48 H 2.662851 3.187454 3.923817 4.232237 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462600 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025307 4.971945 0.000000 35 H 2.829409 7.117598 4.766682 3.474741 0.000000 36 H 7.850808 8.751232 8.539588 5.213683 5.205114 37 H 9.141936 8.402604 9.278428 5.631293 6.814877 38 H 11.035715 9.148398 10.906023 7.020176 8.938939 39 H 9.429353 7.385163 9.487160 5.010262 8.078595 40 H 7.113843 6.458683 7.565418 2.740193 5.624262 41 H 3.368889 5.262740 4.234554 3.170632 4.520337 42 H 3.389604 7.961780 4.837052 6.929716 6.060441 43 H 2.135748 7.984904 4.096723 6.552636 4.572603 44 H 2.806356 5.153963 2.677133 3.641735 2.557117 45 H 4.104362 4.598879 3.786526 2.554964 3.024754 46 H 4.246112 7.405612 6.244731 2.639684 3.062176 47 H 4.424436 8.587073 6.821990 3.871226 2.512316 48 H 3.062602 7.870500 5.725133 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707958 2.456686 0.000000 39 H 6.301623 4.959074 4.305455 0.000000 40 H 4.763436 4.299928 4.958038 2.472622 0.000000 41 H 8.202912 8.801841 10.083029 7.316487 5.416423 42 H 11.087516 12.242350 13.914923 11.559032 9.475976 43 H 9.723338 11.167073 13.133759 11.532191 9.223510 44 H 6.023982 7.103769 9.055173 8.290381 6.096549 45 H 4.826023 5.525869 7.338688 6.660669 4.587080 46 H 5.803189 6.868339 8.444962 6.372327 4.036987 47 H 5.371113 6.958227 8.858564 7.544032 5.157564 48 H 6.700438 8.105758 9.917396 8.081610 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772408 0.000000 46 H 3.490529 6.393290 6.056409 4.762143 4.403924 47 H 4.891526 6.870337 5.982150 4.904016 4.822612 48 H 3.550594 5.129145 4.542110 4.412099 4.736097 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614685847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000002 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000029 0.000000588 0.000000235 2 9 0.000000326 0.000001060 0.000000636 3 9 -0.000000298 0.000000488 -0.000000048 4 8 -0.000000141 -0.000000020 -0.000000101 5 7 0.000000617 -0.000000221 0.000000423 6 7 0.000000592 -0.000000492 0.000000186 7 7 0.000001004 -0.000000370 0.000000505 8 7 -0.000000136 0.000000054 -0.000000135 9 7 -0.000000403 -0.000002054 -0.000001066 10 6 0.000000827 -0.000000708 0.000000355 11 6 0.000000729 -0.000000072 0.000000660 12 6 0.000000448 0.000000223 0.000000405 13 6 0.000000078 0.000000348 0.000000182 14 6 -0.000000180 0.000000594 0.000000102 15 6 -0.000000513 0.000000811 -0.000000087 16 6 -0.000000115 0.000000398 0.000000094 17 6 -0.000000125 0.000000082 -0.000000030 18 6 -0.000000148 -0.000000063 -0.000000191 19 6 -0.000000579 -0.000001592 -0.000001121 20 6 -0.000000214 -0.000000553 -0.000000368 21 6 -0.000000078 -0.000000663 -0.000000291 22 6 -0.000000043 -0.000001191 -0.000000564 23 6 -0.000000287 -0.000001339 -0.000000677 24 6 -0.000000434 -0.000001122 -0.000000642 25 6 -0.000000374 -0.000000832 -0.000000595 26 6 0.000000012 0.000000560 0.000000236 27 6 -0.000000139 0.000000433 0.000000068 28 6 -0.000000167 0.000000647 0.000000128 29 6 -0.000000021 0.000000985 0.000000364 30 6 0.000000138 0.000001127 0.000000543 31 6 0.000000150 0.000000897 0.000000454 32 1 0.000000884 -0.000001008 0.000000262 33 1 0.000000811 0.000000244 0.000000686 34 1 -0.000000124 -0.000000145 -0.000000130 35 1 -0.000000022 0.000000845 0.000000305 36 1 -0.000000034 0.000000084 0.000000014 37 1 0.000000036 -0.000000575 -0.000000200 38 1 -0.000000087 -0.000001252 -0.000000563 39 1 -0.000000598 -0.000001257 -0.000000919 40 1 -0.000000472 -0.000000568 -0.000000581 41 1 -0.000000248 0.000000148 -0.000000123 42 1 -0.000000038 0.000001141 0.000000405 43 1 0.000000251 0.000001395 0.000000719 44 1 0.000000557 0.000000399 0.000000583 45 1 0.000000460 0.000000072 0.000000334 46 1 -0.000000659 0.000000529 -0.000000286 47 1 -0.000000663 0.000000971 -0.000000125 48 1 -0.000000550 0.000000976 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000029 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= 3.46D-11 DEPred=-8.49D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00294 0.00323 0.00413 0.00671 Eigenvalues --- 0.00811 0.00953 0.01122 0.01403 0.01636 Eigenvalues --- 0.01807 0.01927 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02188 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02239 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02420 Eigenvalues --- 0.02498 0.02531 0.03248 0.04657 0.04684 Eigenvalues --- 0.04917 0.05131 0.05464 0.05554 0.05595 Eigenvalues --- 0.05815 0.05948 0.06748 0.06887 0.07308 Eigenvalues --- 0.07446 0.08570 0.08608 0.09827 0.12754 Eigenvalues --- 0.15052 0.15595 0.15782 0.15837 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16083 0.16166 0.16878 0.18288 Eigenvalues --- 0.19012 0.19424 0.20759 0.22010 0.22095 Eigenvalues --- 0.22379 0.22930 0.23274 0.23407 0.23992 Eigenvalues --- 0.24433 0.24680 0.24843 0.24927 0.25012 Eigenvalues --- 0.25132 0.25336 0.25813 0.26067 0.27404 Eigenvalues --- 0.27803 0.29533 0.29815 0.30665 0.31456 Eigenvalues --- 0.32863 0.33622 0.34452 0.34507 0.34542 Eigenvalues --- 0.34648 0.34695 0.34819 0.35336 0.35419 Eigenvalues --- 0.35421 0.35470 0.35492 0.35495 0.35662 Eigenvalues --- 0.35791 0.35960 0.36006 0.36616 0.36907 Eigenvalues --- 0.40283 0.40362 0.41021 0.41948 0.42455 Eigenvalues --- 0.43004 0.44539 0.45513 0.46031 0.46744 Eigenvalues --- 0.46849 0.46963 0.47576 0.47796 0.48103 Eigenvalues --- 0.48511 0.49070 0.49329 0.51115 0.51909 Eigenvalues --- 0.52553 0.53981 0.54422 0.56554 0.59616 Eigenvalues --- 0.63016 0.68249 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.21004278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77301074D-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 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 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2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 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D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.994641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976539 6.695302 2 9 0 -1.994931 10.815071 2.800231 3 9 0 2.386817 9.360399 -0.036210 4 8 0 1.081048 8.426428 4.479426 5 7 0 1.111866 11.203951 5.090588 6 7 0 2.122273 10.931482 5.941115 7 7 0 2.691580 12.622674 4.552996 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765485 4.212483 11.970510 10 6 0 3.042672 11.807020 5.579359 11 6 0 1.468314 12.209217 4.271952 12 6 0 -0.110362 10.433911 5.116127 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352877 8.342783 4.378978 15 6 0 -1.366041 7.118866 3.456109 16 6 0 -1.475982 7.894153 5.808422 17 6 0 -2.183964 7.277333 8.050464 18 6 0 -0.864676 7.031820 7.769171 19 6 0 2.980419 4.692555 11.260197 20 6 0 0.122897 6.437262 8.679396 21 6 0 -0.115382 6.360373 10.059261 22 6 0 0.815461 5.786750 10.908717 23 6 0 2.015189 5.282253 10.387343 24 6 0 2.268725 5.360299 9.011662 25 6 0 1.328101 5.933285 8.170921 26 6 0 0.068879 9.646685 2.734785 27 6 0 1.185276 9.289556 1.978181 28 6 0 1.299766 9.720087 0.665686 29 6 0 0.335900 10.505875 0.054368 30 6 0 -0.782586 10.869140 0.796872 31 6 0 -0.895173 10.438617 2.108434 32 1 0 3.999951 11.861940 6.080462 33 1 0 0.813912 12.605644 3.508070 34 1 0 0.898237 7.980065 5.329391 35 1 0 -2.211525 8.977202 4.142406 36 1 0 -2.733963 7.069959 8.957249 37 1 0 -1.029282 6.767051 10.479596 38 1 0 0.623737 5.734232 11.974963 39 1 0 3.197137 4.969696 8.608951 40 1 0 1.518978 5.987420 7.104995 41 1 0 1.958254 8.675596 2.423275 42 1 0 0.459441 10.823631 -0.974779 43 1 0 -1.569420 11.482000 0.371149 44 1 0 -0.941487 11.084452 4.839074 45 1 0 -0.251444 10.109599 6.148627 46 1 0 -0.485092 6.498893 3.638097 47 1 0 -2.260448 6.517000 3.635711 48 1 0 -1.365592 7.427200 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634528 4.241103 4.792526 0.000000 5 N 5.441318 3.879324 5.595378 2.844135 0.000000 6 N 5.930903 5.179776 6.186009 3.081555 1.348539 7 N 7.626738 5.320057 5.638806 4.495298 2.190268 8 N 2.553705 5.260899 7.402022 2.757636 4.374976 9 N 9.342829 12.683476 13.136327 9.004437 10.161479 10 C 7.211370 5.838233 6.160415 4.060323 2.081009 11 C 6.590744 4.012938 5.245920 3.808216 1.344537 12 C 4.083931 3.010026 5.825368 2.419677 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712546 3.806259 5.595061 2.957219 5.049700 16 C 1.734644 4.224959 7.157570 2.930520 4.262277 17 C 1.713058 6.333740 9.519742 4.973232 5.919602 18 C 2.540648 6.346717 8.770317 4.068562 5.337434 19 C 8.183197 11.567641 12.237236 7.970463 9.162633 20 C 3.979691 7.629875 9.467410 4.744954 6.048052 21 C 4.695275 8.721843 10.824957 6.069151 7.046566 22 C 6.069271 9.946349 11.620308 6.955158 7.955159 23 C 6.759253 10.210651 11.199100 6.757362 7.996131 24 C 6.292593 9.301353 9.893368 5.599365 7.131719 25 C 4.977815 7.982398 8.956729 4.461383 6.108612 26 C 5.260835 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945754 5.143243 30 C 6.922377 2.342254 3.607692 4.795954 4.705002 31 C 5.602074 1.352690 4.066142 3.684555 3.675212 32 H 7.998609 6.913354 6.802469 4.783937 3.123112 33 H 6.772248 3.405406 5.056439 4.298923 2.134920 34 H 4.097115 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286068 6.225144 3.355290 4.111252 36 H 2.447740 7.244370 10.599566 6.036987 6.843344 37 H 4.419135 8.734505 11.356820 6.573360 7.301507 38 H 6.765952 10.809628 12.669879 7.977477 8.806289 39 H 7.118199 9.739979 9.730041 5.786174 7.456083 40 H 4.921981 7.361030 7.945247 3.610286 5.606762 41 H 6.555324 4.510779 2.588762 2.249296 3.771408 42 H 8.869010 4.502745 2.595523 5.990102 6.112199 43 H 7.364060 2.554662 4.507654 5.765366 5.435046 44 H 4.146955 2.310668 6.149664 3.359328 2.072149 45 H 3.494195 3.840467 6.765644 2.719344 2.043445 46 H 4.204443 4.648766 5.471436 2.622216 5.176638 47 H 3.462228 4.386564 6.570007 3.939971 5.954552 48 H 4.608818 3.468107 4.877587 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430438 0.000000 9 N 9.175985 11.265172 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952200 0.000000 11 C 2.201448 1.321481 5.662885 11.335455 2.085588 12 C 2.431634 3.599816 3.369512 10.035484 3.470106 13 C 3.293715 4.408995 2.965449 10.001889 4.286420 14 C 4.606333 5.891127 2.475607 10.044320 5.723871 15 C 5.734077 6.925269 3.169199 10.357347 6.776705 16 C 4.710670 6.426786 1.304369 8.888139 5.981742 17 C 6.028750 8.035911 2.305422 7.756031 7.344532 18 C 5.241280 7.365350 1.377538 6.858448 6.547151 19 C 8.243376 10.390224 6.482229 1.162473 9.104472 20 C 5.629716 7.866679 2.461138 5.389761 6.853439 21 C 6.546852 8.798545 3.730686 4.829848 7.727147 22 C 7.270014 9.520760 4.875021 3.508327 8.343032 23 C 7.189868 9.401005 5.085714 2.591209 8.169763 24 C 6.363001 8.532327 4.248310 3.508925 7.344380 25 C 5.530345 7.726344 2.867734 4.831033 6.645052 26 C 4.018418 4.363595 4.421630 11.335523 4.647805 27 C 4.390756 4.473064 5.177743 11.501339 4.770328 28 C 5.474865 5.047112 6.527005 12.814543 5.615798 29 C 6.166527 5.501610 7.202097 13.905512 6.288490 30 C 5.908073 5.408620 6.683597 13.778469 6.195514 31 C 4.902789 4.859093 5.358744 12.559737 5.424617 32 H 2.100201 2.150279 6.356477 9.657217 1.081898 33 H 3.230222 2.148906 6.155651 12.278837 3.145697 34 H 3.253203 5.037131 1.906144 8.155994 4.393936 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898656 8.925615 3.349417 7.712830 8.198744 37 H 6.919003 9.124567 4.072015 5.633688 8.123696 38 H 8.103354 10.334999 5.833622 3.490891 9.145150 39 H 6.619333 8.676084 4.888207 3.492345 7.480059 40 H 5.114913 7.205158 2.520743 5.645390 6.206204 41 H 4.182239 4.544547 4.920420 10.692761 4.576313 42 H 7.113805 6.226981 8.275437 14.906968 7.113146 43 H 6.704938 6.078249 7.445182 14.691912 6.964373 44 H 3.259528 3.955647 4.080143 10.965261 4.116267 45 H 2.520533 4.186045 2.760343 9.209019 3.749201 46 H 5.634722 6.959093 2.985597 9.629339 6.662569 47 H 6.634063 7.914749 3.468628 10.539998 7.738551 48 H 6.076986 6.932215 4.175835 11.318500 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206924 4.782692 4.811654 3.912249 4.669283 18 C 6.669244 4.379710 4.263927 3.667474 4.342976 19 C 10.374113 8.959112 8.918849 8.913629 9.256483 20 C 7.385877 5.359525 5.276054 4.929758 5.473961 21 C 8.379141 6.405335 6.522888 6.142227 6.763215 22 C 9.258561 7.483807 7.588480 7.339788 7.878759 23 C 9.256344 7.670937 7.620077 7.537318 7.927664 24 C 8.367388 6.824719 6.587911 6.593404 6.867915 25 C 7.389786 5.626419 5.332746 5.231840 5.558188 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582588 2.532686 3.619727 3.661337 28 C 4.385126 4.722757 3.806953 4.766762 4.653960 29 C 4.687403 5.081902 4.350867 5.121834 5.093160 30 C 4.351843 4.392866 3.848359 4.420316 4.634277 31 C 3.660861 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855967 3.585258 4.860600 5.904204 34 H 4.396463 2.661600 1.921874 2.470296 3.062320 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125460 5.740529 5.870941 4.948539 5.668875 37 H 8.624964 6.561789 6.816872 6.309135 7.040351 38 H 10.098273 8.346828 8.551343 8.271066 8.857048 39 H 8.614467 7.279905 6.928131 7.069159 7.210638 40 H 6.836626 5.136306 4.614072 4.607218 4.787262 41 H 4.017975 3.823911 2.724596 3.859939 3.813279 42 H 5.519589 6.129901 5.434732 6.172666 6.057263 43 H 4.997294 5.073673 4.697669 5.095515 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707091 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749268 10.281202 6.755866 27 C 4.868284 7.230037 6.544863 10.512411 7.360063 28 C 6.122625 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983916 8.545678 12.898014 9.538873 30 C 5.869155 8.214593 7.958939 12.719732 9.088214 31 C 4.527862 6.852912 6.606900 11.480078 7.760467 32 H 6.767804 7.946089 7.060198 8.903324 7.156336 33 H 5.721309 7.616527 7.214024 11.287435 8.078926 34 H 2.423586 4.171094 3.155876 7.093494 3.768810 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825947 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646267 2.673935 3.406736 39 H 6.183321 5.881611 4.632052 2.674487 3.407296 40 H 3.779752 4.033555 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050812 9.622253 13.915460 10.609269 43 H 6.515007 8.776603 8.662072 13.615027 9.866119 44 H 3.376881 5.133316 5.001519 9.872615 6.121876 45 H 2.554101 3.920886 3.531988 8.118956 4.475599 46 H 2.763860 4.791776 4.182566 8.565572 5.078203 47 H 2.689352 4.480402 4.393030 9.430168 5.579020 48 H 3.434340 5.703703 5.399250 10.233847 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030053 9.070262 9.022086 7.912751 6.702728 27 C 8.693428 9.600047 9.352072 8.129132 7.045210 28 C 10.076189 10.982959 10.710594 9.465831 8.406499 29 C 10.839129 11.845548 11.699428 10.509323 9.368643 30 C 10.323081 11.429517 11.446309 10.350875 9.121089 31 C 8.969715 10.100055 10.178341 9.135322 7.873672 32 H 7.939399 8.388144 8.110536 7.338966 6.830649 33 H 9.098632 10.063146 10.119265 9.214175 8.156405 34 H 5.101225 5.995529 5.840261 4.722344 3.528227 35 H 6.800793 8.069982 8.397440 7.540841 6.166305 36 H 2.928295 4.248914 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657043 7.382034 6.399437 42 H 11.916422 12.911793 12.736759 11.526079 10.407395 43 H 11.054629 12.213267 12.313019 11.263439 10.001016 44 H 7.088705 8.245793 8.555159 7.777010 6.541159 45 H 5.419250 6.517958 6.812313 6.091311 4.901657 46 H 6.433290 7.420276 7.299584 6.144518 4.914679 47 H 6.774056 7.930391 8.086421 7.124059 5.812619 48 H 7.826016 8.928283 8.927717 7.816124 6.534655 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617315 5.600738 6.418592 7.181781 7.195459 33 H 3.147774 3.670819 4.079417 4.070083 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210505 37 H 8.335488 9.140096 10.509887 11.159207 10.518704 38 H 10.049680 10.625032 12.010154 12.843365 12.381226 39 H 8.134252 8.165530 9.447840 10.583801 10.567413 40 H 5.881476 6.107347 7.446178 8.457391 8.301856 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651472 4.732551 5.438111 5.221123 47 H 4.004044 4.723081 5.635241 5.956356 5.402241 48 H 2.662849 3.187450 3.923813 4.232233 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094504 4.161867 0.000000 34 H 4.431180 5.025305 4.971951 0.000000 35 H 2.829409 7.117598 4.766680 3.474743 0.000000 36 H 7.850813 8.751262 8.539600 5.213686 5.205116 37 H 9.141921 8.402587 9.278400 5.631282 6.814869 38 H 11.035702 9.148376 10.905996 7.020167 8.938933 39 H 9.429358 7.385174 9.487173 5.010267 8.078599 40 H 7.113853 6.458706 7.565440 2.740205 5.624268 41 H 3.368889 5.262730 4.234570 3.170632 4.520336 42 H 3.389604 7.961766 4.837060 6.929716 6.060440 43 H 2.135748 7.984892 4.096721 6.552637 4.572602 44 H 2.806357 5.153964 2.677129 3.641733 2.557116 45 H 4.104363 4.598881 3.786524 2.554962 3.024758 46 H 4.246111 7.405608 6.244736 2.639686 3.062175 47 H 4.424436 8.587071 6.821992 3.871228 2.512316 48 H 3.062601 7.870493 5.725136 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801830 10.083020 7.316495 5.416434 42 H 11.087518 12.242338 13.914912 11.559040 9.475986 43 H 9.723342 11.167059 13.133746 11.532196 9.223519 44 H 6.023993 7.103742 9.055148 8.290382 6.096559 45 H 4.826041 5.525844 7.338663 6.660669 4.587090 46 H 5.803181 6.868344 8.444971 6.372333 4.036989 47 H 5.371103 6.958237 8.858577 7.544038 5.157563 48 H 6.700432 8.105760 9.917401 8.081616 5.697164 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490525 6.393287 6.056408 4.762142 4.403924 47 H 4.891522 6.870333 5.982150 4.904015 4.822615 48 H 3.550590 5.129142 4.542109 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615176797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000026 -0.000003 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2090. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2090. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000010 0.000000605 0.000000210 2 9 0.000000286 0.000001061 0.000000645 3 9 -0.000000315 0.000000510 -0.000000034 4 8 -0.000000115 -0.000000026 -0.000000050 5 7 0.000000609 -0.000000130 0.000000420 6 7 0.000000660 -0.000000535 0.000000257 7 7 0.000000951 -0.000000457 0.000000618 8 7 -0.000000256 0.000000071 -0.000000209 9 7 -0.000000487 -0.000002006 -0.000001142 10 6 0.000000817 -0.000000628 0.000000309 11 6 0.000000808 -0.000000033 0.000000533 12 6 0.000000429 0.000000140 0.000000422 13 6 0.000000004 0.000000318 0.000000134 14 6 -0.000000141 0.000000676 0.000000147 15 6 -0.000000521 0.000000747 -0.000000098 16 6 -0.000000017 0.000000289 0.000000034 17 6 -0.000000088 0.000000147 0.000000055 18 6 -0.000000169 -0.000000154 -0.000000155 19 6 -0.000000294 -0.000001769 -0.000000848 20 6 -0.000000197 -0.000000544 -0.000000326 21 6 -0.000000112 -0.000000724 -0.000000349 22 6 -0.000000237 -0.000001070 -0.000000546 23 6 -0.000000319 -0.000001318 -0.000000751 24 6 -0.000000442 -0.000001121 -0.000000813 25 6 -0.000000384 -0.000000721 -0.000000589 26 6 0.000000019 0.000000573 0.000000235 27 6 -0.000000152 0.000000437 0.000000066 28 6 -0.000000143 0.000000625 0.000000132 29 6 -0.000000031 0.000000990 0.000000360 30 6 0.000000141 0.000001119 0.000000507 31 6 0.000000209 0.000000896 0.000000485 32 1 0.000000851 -0.000001013 0.000000261 33 1 0.000000793 0.000000247 0.000000672 34 1 -0.000000145 -0.000000074 -0.000000187 35 1 -0.000000016 0.000000854 0.000000324 36 1 -0.000000018 0.000000130 0.000000026 37 1 0.000000045 -0.000000576 -0.000000194 38 1 -0.000000073 -0.000001260 -0.000000519 39 1 -0.000000562 -0.000001287 -0.000000924 40 1 -0.000000470 -0.000000594 -0.000000570 41 1 -0.000000236 0.000000161 -0.000000128 42 1 -0.000000039 0.000001143 0.000000411 43 1 0.000000245 0.000001394 0.000000716 44 1 0.000000585 0.000000434 0.000000557 45 1 0.000000443 -0.000000005 0.000000355 46 1 -0.000000684 0.000000536 -0.000000298 47 1 -0.000000666 0.000000970 -0.000000123 48 1 -0.000000555 0.000000971 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 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= -5.96D-11 DEPred=-4.99D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00297 0.00323 0.00412 0.00667 Eigenvalues --- 0.00808 0.00958 0.01123 0.01401 0.01636 Eigenvalues --- 0.01807 0.01927 0.02048 0.02076 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02188 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02239 Eigenvalues --- 0.02247 0.02262 0.02272 0.02297 0.02422 Eigenvalues --- 0.02499 0.02530 0.03251 0.04661 0.04684 Eigenvalues --- 0.04927 0.05133 0.05465 0.05553 0.05596 Eigenvalues --- 0.05812 0.05951 0.06750 0.06887 0.07309 Eigenvalues --- 0.07448 0.08566 0.08605 0.09826 0.12751 Eigenvalues --- 0.15038 0.15592 0.15785 0.15837 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16084 0.16164 0.16870 0.18308 Eigenvalues --- 0.19020 0.19416 0.20785 0.22014 0.22137 Eigenvalues --- 0.22391 0.22932 0.23274 0.23412 0.23989 Eigenvalues --- 0.24441 0.24677 0.24843 0.24923 0.25010 Eigenvalues --- 0.25133 0.25339 0.25813 0.26073 0.27382 Eigenvalues --- 0.27803 0.29531 0.29808 0.30656 0.31458 Eigenvalues --- 0.32864 0.33619 0.34452 0.34507 0.34543 Eigenvalues --- 0.34645 0.34693 0.34819 0.35336 0.35419 Eigenvalues --- 0.35422 0.35469 0.35492 0.35495 0.35662 Eigenvalues --- 0.35789 0.35962 0.36012 0.36615 0.36905 Eigenvalues --- 0.40291 0.40370 0.41035 0.41950 0.42454 Eigenvalues --- 0.43004 0.44539 0.45513 0.45993 0.46744 Eigenvalues --- 0.46851 0.46963 0.47573 0.47789 0.48103 Eigenvalues --- 0.48513 0.49053 0.49305 0.51107 0.51906 Eigenvalues --- 0.52555 0.53982 0.54416 0.56545 0.59611 Eigenvalues --- 0.63027 0.68237 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.74543173D-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= 1.77377907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82540 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56102 -0.00000 0.00000 0.00000 0.00000 -1.56102 D15 2.57659 -0.00000 0.00000 0.00000 0.00000 2.57659 D16 0.53644 -0.00000 0.00000 0.00000 0.00000 0.53645 D17 1.54051 0.00000 0.00000 0.00000 0.00000 1.54051 D18 -0.60507 0.00000 0.00000 0.00000 0.00000 -0.60506 D19 -2.64521 0.00000 0.00000 0.00000 0.00000 -2.64521 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 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0.00000 3.13968 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 -0.00000 -0.00000 -3.11739 D88 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00352 0.00000 0.00000 -0.00000 -0.00000 0.00352 D95 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.620452D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976555 6.695308 2 9 0 -1.994933 10.815064 2.800226 3 9 0 2.386824 9.360403 -0.036207 4 8 0 1.081050 8.426431 4.479428 5 7 0 1.111861 11.203957 5.090586 6 7 0 2.122269 10.931490 5.941113 7 7 0 2.691569 12.622687 4.552996 8 7 0 -0.489685 7.380880 6.490441 9 7 0 3.765479 4.212462 11.970505 10 6 0 3.042664 11.807033 5.579358 11 6 0 1.468305 12.209225 4.271952 12 6 0 -0.110365 10.433913 5.116125 13 6 0 -0.055273 9.193681 4.184159 14 6 0 -1.352874 8.342782 4.378978 15 6 0 -1.366036 7.118862 3.456112 16 6 0 -1.475979 7.894155 5.808423 17 6 0 -2.183958 7.277349 8.050470 18 6 0 -0.864673 7.031825 7.769173 19 6 0 2.980415 4.692539 11.260193 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115377 6.360379 10.059263 22 6 0 0.815465 5.786750 10.908718 23 6 0 2.015187 5.282242 10.387341 24 6 0 2.268719 5.360283 9.011659 25 6 0 1.328096 5.933274 8.170919 26 6 0 0.068880 9.646684 2.734784 27 6 0 1.185280 9.289558 1.978182 28 6 0 1.299770 9.720088 0.665687 29 6 0 0.335903 10.505872 0.054367 30 6 0 -0.782585 10.869134 0.796869 31 6 0 -0.895173 10.438612 2.108431 32 1 0 3.999943 11.861956 6.080461 33 1 0 0.813901 12.605650 3.508070 34 1 0 0.898238 7.980067 5.329392 35 1 0 -2.211524 8.977198 4.142404 36 1 0 -2.733956 7.069982 8.957258 37 1 0 -1.029272 6.767065 10.479600 38 1 0 0.623744 5.734237 11.974964 39 1 0 3.197126 4.969671 8.608945 40 1 0 1.518970 5.987404 7.104993 41 1 0 1.958260 8.675601 2.423279 42 1 0 0.459444 10.823627 -0.974780 43 1 0 -1.569421 11.481990 0.371143 44 1 0 -0.941491 11.084451 4.839069 45 1 0 -0.251447 10.109602 6.148625 46 1 0 -0.485086 6.498890 3.638103 47 1 0 -2.260443 6.516995 3.635714 48 1 0 -1.365586 7.427194 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441306 3.879324 5.595376 2.844136 0.000000 6 N 5.930891 5.179776 6.186004 3.081554 1.348539 7 N 7.626725 5.320057 5.638808 4.495302 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374981 9 N 9.342829 12.683482 13.136328 9.004440 10.161494 10 C 7.211358 5.838233 6.160413 4.060325 2.081009 11 C 6.590731 4.012939 5.245922 3.808220 1.344537 12 C 4.083920 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712553 3.806259 5.595065 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333736 9.519743 4.973229 5.919593 18 C 2.540648 6.346717 8.770317 4.068561 5.337434 19 C 8.183197 11.567646 12.237236 7.970465 9.162647 20 C 3.979691 7.629876 9.467411 4.744955 6.048057 21 C 4.695275 8.721844 10.824956 6.069149 7.046567 22 C 6.069271 9.946351 11.620307 6.955158 7.955163 23 C 6.759253 10.210655 11.199101 6.757364 7.996143 24 C 6.292593 9.301358 9.893371 5.599370 7.131736 25 C 4.977815 7.982402 8.956731 4.461387 6.108626 26 C 5.260832 2.372493 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922374 2.342254 3.607692 4.795954 4.705002 31 C 5.602070 1.352690 4.066142 3.684555 3.675212 32 H 7.998598 6.913354 6.802466 4.783939 3.123112 33 H 6.772235 3.405406 5.056444 4.298927 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239772 35 H 2.843510 2.286067 6.225146 3.355290 4.111251 36 H 2.447740 7.244365 10.599567 6.036985 6.843332 37 H 4.419136 8.734504 11.356817 6.573357 7.301501 38 H 6.765953 10.809630 12.669876 7.977475 8.806291 39 H 7.118199 9.739985 9.730045 5.786181 7.456105 40 H 4.921980 7.361034 7.945252 3.610294 5.606781 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595522 5.990102 6.112198 43 H 7.364056 2.554662 4.507654 5.765366 5.435046 44 H 4.146942 2.310669 6.149662 3.359328 2.072148 45 H 3.494181 3.840468 6.765643 2.719344 2.043445 46 H 4.204449 4.648766 5.471441 2.622217 5.176640 47 H 3.462239 4.386562 6.570012 3.939971 5.954553 48 H 4.608824 3.468106 4.877590 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430444 0.000000 9 N 9.176004 11.265194 7.627345 0.000000 10 C 1.320821 1.357194 5.735712 9.952223 0.000000 11 C 2.201448 1.321481 5.662891 11.335473 2.085588 12 C 2.431634 3.599816 3.369516 10.035495 3.470106 13 C 3.293715 4.408998 2.965451 10.001894 4.286421 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734077 6.925273 3.169195 10.357340 6.776707 16 C 4.710669 6.426785 1.304369 8.888139 5.981741 17 C 6.028742 8.035902 2.305422 7.756031 7.344523 18 C 5.241280 7.365350 1.377538 6.858448 6.547151 19 C 8.243394 10.390244 6.482230 1.162473 9.104493 20 C 5.629722 7.866685 2.461139 5.389761 6.853446 21 C 6.546853 8.798546 3.730686 4.829849 7.727148 22 C 7.270019 9.520766 4.875021 3.508328 8.343039 23 C 7.189882 9.401021 5.085714 2.591209 8.169780 24 C 6.363022 8.532349 4.248310 3.508925 7.344404 25 C 5.530363 7.726362 2.867734 4.831033 6.645072 26 C 4.018417 4.363597 4.421632 11.335526 4.647805 27 C 4.390753 4.473067 5.177744 11.501341 4.770327 28 C 5.474862 5.047114 6.527006 12.814545 5.615797 29 C 6.166525 5.501612 7.202098 13.905515 6.288489 30 C 5.908072 5.408622 6.683598 13.778473 6.195514 31 C 4.902788 4.859094 5.358746 12.559742 5.424617 32 H 2.100200 2.150279 6.356484 9.657244 1.081898 33 H 3.230222 2.148906 6.155656 12.278853 3.145697 34 H 3.253206 5.037136 1.906145 8.155998 4.393940 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898644 8.925601 3.349417 7.712830 8.198731 37 H 6.918997 9.124560 4.072015 5.633688 8.123688 38 H 8.103356 10.335001 5.833623 3.490891 9.145152 39 H 6.619360 8.676114 4.888207 3.492345 7.480092 40 H 5.114936 7.205182 2.520742 5.645390 6.206229 41 H 4.182235 4.544549 4.920421 10.692763 4.576312 42 H 7.113803 6.226982 8.275438 14.906971 7.113145 43 H 6.704938 6.078250 7.445183 14.691916 6.964373 44 H 3.259529 3.955646 4.080147 10.965272 4.116266 45 H 2.520534 4.186045 2.760348 9.209031 3.749201 46 H 5.634722 6.959098 2.985592 9.629330 6.662572 47 H 6.634063 7.914752 3.468623 10.539988 7.738553 48 H 6.076985 6.932219 4.175831 11.318492 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206915 4.782684 4.811651 3.912250 4.669287 18 C 6.669244 4.379709 4.263927 3.667474 4.342975 19 C 10.374129 8.959122 8.918853 8.913629 9.256477 20 C 7.385882 5.359528 5.276055 4.929758 5.473958 21 C 8.379142 6.405335 6.522887 6.142227 6.763213 22 C 9.258566 7.483810 7.588481 7.339788 7.878756 23 C 9.256357 7.670945 7.620080 7.537318 7.927659 24 C 8.367407 6.824731 6.587916 6.593403 6.867907 25 C 7.389802 5.626428 5.332750 5.231840 5.558181 26 C 3.299680 2.514486 1.523586 2.534743 2.994860 27 C 3.723700 3.582587 2.532686 3.619729 3.661340 28 C 4.385129 4.722756 3.806953 4.766763 4.653963 29 C 4.687405 5.081902 4.350867 5.121835 5.093163 30 C 4.351845 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613682 32 H 3.130573 4.456891 5.211566 6.628143 7.627442 33 H 1.081163 2.855967 3.585261 4.860601 5.904208 34 H 4.396468 2.661602 1.921875 2.470295 3.062318 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125448 5.740519 5.870938 4.948540 5.668880 37 H 8.624957 6.561785 6.816870 6.309135 7.040352 38 H 10.098275 8.346829 8.551343 8.271066 8.857046 39 H 8.614492 7.279920 6.928138 7.069159 7.210629 40 H 6.836647 5.136319 4.614079 4.607217 4.787253 41 H 4.017978 3.823910 2.724596 3.859940 3.813283 42 H 5.519590 6.129900 5.434732 6.172667 6.057265 43 H 4.997295 5.073673 4.697669 5.095514 5.347456 44 H 2.719164 1.091206 2.188448 2.810280 4.221221 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068395 4.220115 2.782951 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862929 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281206 6.755867 27 C 4.868284 7.230036 6.544864 10.512413 7.360063 28 C 6.122626 8.522814 7.897537 11.846703 8.739653 29 C 6.573670 8.983915 8.545678 12.898016 9.538874 30 C 5.869154 8.214591 7.958939 12.719735 9.088215 31 C 4.527862 6.852910 6.606900 11.480082 7.760468 32 H 6.767804 7.946080 7.060199 8.903348 7.156343 33 H 5.721308 7.616518 7.214024 11.287450 8.078931 34 H 2.423584 4.171092 3.155875 7.093497 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622253 13.915463 10.609270 43 H 6.515006 8.776601 8.662072 13.615031 9.866120 44 H 3.376879 5.133308 5.001519 9.872625 6.121880 45 H 2.554099 3.920876 3.531987 8.118967 4.475603 46 H 2.763860 4.791779 4.182565 8.565563 5.078198 47 H 2.689352 4.480408 4.393029 9.430160 5.579016 48 H 3.434340 5.703707 5.399249 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030053 9.070263 9.022089 7.912755 6.702732 27 C 8.693426 9.600046 9.352073 8.129135 7.045213 28 C 10.076188 10.982958 10.710595 9.465834 8.406502 29 C 10.839129 11.845548 11.699429 10.509327 9.368646 30 C 10.323081 11.429518 11.446311 10.350878 9.121092 31 C 8.969715 10.100056 10.178344 9.135326 7.873675 32 H 7.939400 8.388152 8.110555 7.338993 6.830670 33 H 9.098632 10.063150 10.119276 9.214192 8.156419 34 H 5.101224 5.995528 5.840263 4.722348 3.528231 35 H 6.800794 8.069983 8.397441 7.540842 6.166305 36 H 2.928295 4.248914 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036266 8.657044 7.382037 6.399440 42 H 11.916422 12.911793 12.736760 11.526082 10.407398 43 H 11.054629 12.213268 12.313022 11.263442 10.001019 44 H 7.088706 8.245797 8.555167 7.777021 6.541168 45 H 5.419251 6.517962 6.812323 6.091324 4.901668 46 H 6.433286 7.420271 7.299576 6.144508 4.914670 47 H 6.774055 7.930388 8.086414 7.124049 5.812610 48 H 7.826014 8.928280 8.927711 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617315 5.600737 6.418591 7.181779 7.195458 33 H 3.147778 3.670824 4.079422 4.070088 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294824 8.306288 9.593964 10.024512 9.210502 37 H 8.335485 9.140094 10.509884 11.159205 10.518703 38 H 10.049679 10.625031 12.010153 12.843364 12.381226 39 H 8.134258 8.165535 9.447845 10.583805 10.567417 40 H 5.881481 6.107352 7.446183 8.457395 8.301860 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321366 3.651477 4.732555 5.438114 5.221125 47 H 4.004045 4.723084 5.635244 5.956358 5.402242 48 H 2.662850 3.187453 3.923816 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431180 5.025309 4.971956 0.000000 35 H 2.829409 7.117598 4.766680 3.474742 0.000000 36 H 7.850809 8.751249 8.539587 5.213683 5.205115 37 H 9.141920 8.402579 9.278393 5.631279 6.814870 38 H 11.035702 9.148379 10.905997 7.020166 8.938934 39 H 9.429364 7.385211 9.487195 5.010273 8.078599 40 H 7.113857 6.458734 7.565458 2.740214 5.624268 41 H 3.368889 5.262728 4.234575 3.170632 4.520337 42 H 3.389604 7.961764 4.837065 6.929716 6.060441 43 H 2.135748 7.984892 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677126 3.641733 2.557116 45 H 4.104363 4.598881 3.786523 2.554963 3.024758 46 H 4.246112 7.405611 6.244741 2.639684 3.062175 47 H 4.424436 8.587073 6.821994 3.871227 2.512315 48 H 3.062602 7.870495 5.725141 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801827 10.083018 7.316500 5.416440 42 H 11.087516 12.242336 13.914912 11.559044 9.475989 43 H 9.723339 11.167057 13.133747 11.532201 9.223523 44 H 6.023983 7.103739 9.055151 8.290396 6.096570 45 H 4.826029 5.525840 7.338665 6.660685 4.587105 46 H 5.803186 6.868343 8.444967 6.372321 4.036978 47 H 5.371112 6.958239 8.858575 7.544025 5.157551 48 H 6.700437 8.105760 9.917398 8.081607 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490531 6.393291 6.056409 4.762142 4.403924 47 H 4.891526 6.870336 5.982149 4.904014 4.822614 48 H 3.550593 5.129144 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613346809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000006 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000060 0.000000539 0.000000190 2 9 0.000000306 0.000001066 0.000000644 3 9 -0.000000296 0.000000484 -0.000000052 4 8 -0.000000123 -0.000000023 -0.000000072 5 7 0.000000493 -0.000000101 0.000000360 6 7 0.000000760 -0.000000576 0.000000396 7 7 0.000000872 -0.000000515 0.000000592 8 7 -0.000000154 0.000000047 -0.000000265 9 7 -0.000000441 -0.000002026 -0.000001099 10 6 0.000000815 -0.000000582 0.000000243 11 6 0.000000910 0.000000043 0.000000513 12 6 0.000000338 0.000000116 0.000000364 13 6 0.000000042 0.000000333 0.000000136 14 6 -0.000000154 0.000000596 0.000000178 15 6 -0.000000521 0.000000803 -0.000000086 16 6 -0.000000203 0.000000449 0.000000060 17 6 -0.000000123 0.000000144 -0.000000026 18 6 -0.000000180 -0.000000121 -0.000000040 19 6 -0.000000419 -0.000001691 -0.000000976 20 6 -0.000000168 -0.000000560 -0.000000348 21 6 -0.000000092 -0.000000744 -0.000000312 22 6 -0.000000179 -0.000001103 -0.000000551 23 6 -0.000000326 -0.000001312 -0.000000718 24 6 -0.000000430 -0.000001122 -0.000000757 25 6 -0.000000383 -0.000000739 -0.000000582 26 6 0.000000029 0.000000559 0.000000246 27 6 -0.000000165 0.000000427 0.000000079 28 6 -0.000000172 0.000000653 0.000000130 29 6 0.000000005 0.000000978 0.000000351 30 6 0.000000123 0.000001142 0.000000538 31 6 0.000000189 0.000000880 0.000000468 32 1 0.000000859 -0.000001034 0.000000266 33 1 0.000000816 0.000000219 0.000000723 34 1 -0.000000107 -0.000000121 -0.000000164 35 1 -0.000000001 0.000000848 0.000000324 36 1 -0.000000035 0.000000101 0.000000019 37 1 0.000000042 -0.000000591 -0.000000200 38 1 -0.000000072 -0.000001260 -0.000000548 39 1 -0.000000572 -0.000001265 -0.000000917 40 1 -0.000000462 -0.000000584 -0.000000581 41 1 -0.000000254 0.000000147 -0.000000130 42 1 -0.000000041 0.000001144 0.000000407 43 1 0.000000248 0.000001401 0.000000715 44 1 0.000000572 0.000000433 0.000000612 45 1 0.000000476 0.000000042 0.000000340 46 1 -0.000000671 0.000000535 -0.000000297 47 1 -0.000000656 0.000000970 -0.000000128 48 1 -0.000000554 0.000000970 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000592 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 0.000000028 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= 3.82D-11 DEPred=-1.62D-12 R=-2.36D+01 Trust test=-2.36D+01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00298 0.00323 0.00414 0.00675 Eigenvalues --- 0.00815 0.00951 0.01120 0.01401 0.01636 Eigenvalues --- 0.01807 0.01928 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02188 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02239 Eigenvalues --- 0.02247 0.02262 0.02272 0.02297 0.02420 Eigenvalues --- 0.02498 0.02532 0.03248 0.04658 0.04684 Eigenvalues --- 0.04910 0.05132 0.05465 0.05554 0.05595 Eigenvalues --- 0.05806 0.05944 0.06750 0.06884 0.07308 Eigenvalues --- 0.07448 0.08560 0.08608 0.09833 0.12754 Eigenvalues --- 0.15054 0.15591 0.15783 0.15822 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16084 0.16164 0.16886 0.18261 Eigenvalues --- 0.19001 0.19422 0.20777 0.22010 0.22094 Eigenvalues --- 0.22377 0.22934 0.23272 0.23410 0.23991 Eigenvalues --- 0.24431 0.24676 0.24846 0.24927 0.25009 Eigenvalues --- 0.25135 0.25336 0.25814 0.26064 0.27388 Eigenvalues --- 0.27805 0.29536 0.29809 0.30654 0.31467 Eigenvalues --- 0.32874 0.33616 0.34452 0.34507 0.34545 Eigenvalues --- 0.34642 0.34692 0.34820 0.35336 0.35419 Eigenvalues --- 0.35422 0.35469 0.35492 0.35495 0.35662 Eigenvalues --- 0.35791 0.35962 0.36012 0.36621 0.36897 Eigenvalues --- 0.40291 0.40370 0.41026 0.41950 0.42457 Eigenvalues --- 0.43008 0.44529 0.45513 0.45977 0.46753 Eigenvalues --- 0.46849 0.46963 0.47569 0.47786 0.48103 Eigenvalues --- 0.48513 0.49050 0.49254 0.51095 0.51884 Eigenvalues --- 0.52575 0.53983 0.54422 0.56546 0.59606 Eigenvalues --- 0.63030 0.68226 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.21393260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80013899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.275006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976533 6.695299 2 9 0 -1.994930 10.815075 2.800234 3 9 0 2.386813 9.360397 -0.036212 4 8 0 1.081047 8.426426 4.479424 5 7 0 1.111869 11.203948 5.090589 6 7 0 2.122275 10.931477 5.941116 7 7 0 2.691585 12.622668 4.552997 8 7 0 -0.489687 7.380882 6.490440 9 7 0 3.765489 4.212494 11.970512 10 6 0 3.042675 11.807014 5.579360 11 6 0 1.468319 12.209213 4.271953 12 6 0 -0.110361 10.433910 5.116128 13 6 0 -0.055275 9.193680 4.184159 14 6 0 -1.352878 8.342784 4.378978 15 6 0 -1.366045 7.118867 3.456107 16 6 0 -1.475984 7.894152 5.808420 17 6 0 -2.183966 7.277327 8.050461 18 6 0 -0.864677 7.031818 7.769169 19 6 0 2.980422 4.692564 11.260199 20 6 0 0.122896 6.437262 8.679396 21 6 0 -0.115385 6.360370 10.059260 22 6 0 0.815460 5.786749 10.908717 23 6 0 2.015190 5.282259 10.387344 24 6 0 2.268728 5.360308 9.011664 25 6 0 1.328103 5.933291 8.170922 26 6 0 0.068878 9.646685 2.734785 27 6 0 1.185274 9.289554 1.978180 28 6 0 1.299764 9.720087 0.665685 29 6 0 0.335900 10.505878 0.054369 30 6 0 -0.782585 10.869144 0.796874 31 6 0 -0.895172 10.438619 2.108436 32 1 0 3.999954 11.861932 6.080463 33 1 0 0.813917 12.605641 3.508071 34 1 0 0.898236 7.980063 5.329390 35 1 0 -2.211526 8.977204 4.142406 36 1 0 -2.733966 7.069951 8.957246 37 1 0 -1.029287 6.767043 10.479594 38 1 0 0.623734 5.734229 11.974962 39 1 0 3.197143 4.969710 8.608953 40 1 0 1.518982 5.987428 7.104996 41 1 0 1.958251 8.675592 2.423273 42 1 0 0.459440 10.823634 -0.974778 43 1 0 -1.569419 11.482006 0.371152 44 1 0 -0.941485 11.084452 4.839076 45 1 0 -0.251443 10.109597 6.148627 46 1 0 -0.485096 6.498893 3.638094 47 1 0 -2.260452 6.517002 3.635708 48 1 0 -1.365596 7.427202 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916187 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634529 4.241103 4.792525 0.000000 5 N 5.441323 3.879323 5.595379 2.844135 0.000000 6 N 5.930907 5.179775 6.186011 3.081555 1.348539 7 N 7.626742 5.320056 5.638807 4.495297 2.190268 8 N 2.553705 5.260899 7.402022 2.757635 4.374974 9 N 9.342829 12.683474 13.136327 9.004435 10.161470 10 C 7.211375 5.838232 6.160417 4.060323 2.081009 11 C 6.590749 4.012938 5.245920 3.808215 1.344537 12 C 4.083936 3.010025 5.825368 2.419676 1.444803 13 C 4.031228 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002813 5.874924 2.437432 3.842867 15 C 3.712544 3.806260 5.595060 2.957219 5.049700 16 C 1.734644 4.224959 7.157570 2.930520 4.262278 17 C 1.713058 6.333741 9.519742 4.973233 5.919605 18 C 2.540648 6.346717 8.770316 4.068562 5.337433 19 C 8.183197 11.567638 12.237235 7.970461 9.162625 20 C 3.979691 7.629874 9.467410 4.744954 6.048049 21 C 4.695275 8.721843 10.824958 6.069152 7.046565 22 C 6.069271 9.946348 11.620309 6.955159 7.955156 23 C 6.759254 10.210649 11.199100 6.757361 7.996124 24 C 6.292594 9.301350 9.893367 5.599363 7.131709 25 C 4.977815 7.982396 8.956727 4.461380 6.108603 26 C 5.260837 2.372492 3.623977 2.357389 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945753 5.143243 30 C 6.922379 2.342254 3.607692 4.795954 4.705002 31 C 5.602076 1.352690 4.066142 3.684555 3.675212 32 H 7.998613 6.913353 6.802472 4.783936 3.123112 33 H 6.772253 3.405405 5.056437 4.298921 2.134920 34 H 4.097117 4.775388 5.736799 0.977293 3.239768 35 H 2.843512 2.286069 6.225144 3.355290 4.111252 36 H 2.447740 7.244371 10.599566 6.036988 6.843347 37 H 4.419135 8.734506 11.356822 6.573362 7.301509 38 H 6.765952 10.809627 12.669880 7.977478 8.806287 39 H 7.118199 9.739976 9.730038 5.786170 7.456070 40 H 4.921981 7.361028 7.945244 3.610281 5.606751 41 H 6.555323 4.510779 2.588762 2.249295 3.771409 42 H 8.869011 4.502745 2.595523 5.990102 6.112199 43 H 7.364062 2.554662 4.507654 5.765365 5.435045 44 H 4.146959 2.310668 6.149664 3.359328 2.072149 45 H 3.494200 3.840467 6.765644 2.719344 2.043445 46 H 4.204440 4.648767 5.471434 2.622217 5.176638 47 H 3.462224 4.386565 6.570006 3.939971 5.954552 48 H 4.608816 3.468108 4.877585 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441939 6.430435 0.000000 9 N 9.175974 11.265160 7.627345 0.000000 10 C 1.320821 1.357194 5.735703 9.952187 0.000000 11 C 2.201448 1.321481 5.662883 11.335445 2.085588 12 C 2.431634 3.599816 3.369510 10.035478 3.470106 13 C 3.293715 4.408995 2.965448 10.001887 4.286420 14 C 4.606333 5.891127 2.475607 10.044320 5.723871 15 C 5.734077 6.925269 3.169201 10.357352 6.776705 16 C 4.710671 6.426786 1.304369 8.888139 5.981742 17 C 6.028753 8.035914 2.305422 7.756031 7.344534 18 C 5.241279 7.365349 1.377538 6.858448 6.547149 19 C 8.243366 10.390213 6.482230 1.162473 9.104460 20 C 5.629712 7.866674 2.461139 5.389761 6.853434 21 C 6.546850 8.798544 3.730686 4.829848 7.727145 22 C 7.270010 9.520756 4.875021 3.508327 8.343028 23 C 7.189859 9.400995 5.085714 2.591209 8.169753 24 C 6.362989 8.532314 4.248310 3.508925 7.344366 25 C 5.530335 7.726333 2.867734 4.831033 6.645041 26 C 4.018419 4.363595 4.421630 11.335521 4.647806 27 C 4.390757 4.473065 5.177743 11.501337 4.770330 28 C 5.474867 5.047112 6.527004 12.814542 5.615800 29 C 6.166528 5.501610 7.202097 13.905511 6.288491 30 C 5.908073 5.408620 6.683596 13.778467 6.195514 31 C 4.902789 4.859092 5.358744 12.559735 5.424616 32 H 2.100200 2.150279 6.356474 9.657202 1.081898 33 H 3.230222 2.148906 6.155649 12.278828 3.145697 34 H 3.253202 5.037128 1.906145 8.155993 4.393934 35 H 5.082949 6.123601 3.320578 10.941042 6.138346 36 H 6.898659 8.925618 3.349417 7.712830 8.198747 37 H 6.919005 9.124570 4.072016 5.633688 8.123698 38 H 8.103352 10.334997 5.833623 3.490891 9.145147 39 H 6.619317 8.676066 4.888207 3.492345 7.480041 40 H 5.114899 7.205144 2.520743 5.645390 6.206189 41 H 4.182241 4.544548 4.920419 10.692761 4.576316 42 H 7.113806 6.226981 8.275437 14.906967 7.113147 43 H 6.704938 6.078248 7.445182 14.691910 6.964372 44 H 3.259528 3.955648 4.080142 10.965254 4.116267 45 H 2.520533 4.186045 2.760340 9.209012 3.749200 46 H 5.634722 6.959092 2.985600 9.629345 6.662569 47 H 6.634063 7.914749 3.468630 10.540004 7.738551 48 H 6.076986 6.932215 4.175836 11.318504 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965563 2.519010 1.503241 2.479220 17 C 7.206927 4.782694 4.811655 3.912250 4.669282 18 C 6.669243 4.379709 4.263927 3.667475 4.342977 19 C 10.374104 8.959107 8.918847 8.913630 9.256487 20 C 7.385873 5.359522 5.276053 4.929759 5.473963 21 C 8.379141 6.405334 6.522888 6.142228 6.763216 22 C 9.258558 7.483805 7.588480 7.339788 7.878762 23 C 9.256336 7.670932 7.620075 7.537318 7.927668 24 C 8.367377 6.824712 6.587908 6.593404 6.867919 25 C 7.389777 5.626412 5.332743 5.231841 5.558192 26 C 3.299677 2.514486 1.523586 2.534743 2.994858 27 C 3.723697 3.582588 2.532686 3.619727 3.661336 28 C 4.385126 4.722757 3.806953 4.766761 4.653959 29 C 4.687402 5.081902 4.350867 5.121834 5.093160 30 C 4.351842 4.392865 3.848359 4.420317 4.634277 31 C 3.660860 3.108401 2.562017 3.123681 3.613682 32 H 3.130573 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396461 2.661600 1.921875 2.470297 3.062322 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125464 5.740532 5.870942 4.948539 5.668873 37 H 8.624966 6.561791 6.816873 6.309135 7.040351 38 H 10.098272 8.346826 8.551343 8.271066 8.857050 39 H 8.614453 7.279896 6.928127 7.069159 7.210643 40 H 6.836615 5.136298 4.614068 4.607218 4.787267 41 H 4.017976 3.823912 2.724596 3.859938 3.813277 42 H 5.519588 6.129901 5.434732 6.172666 6.057263 43 H 4.997293 5.073672 4.697669 5.095515 5.347457 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732480 4.175700 46 H 6.068390 4.220115 2.782950 2.168384 1.092501 47 H 6.834457 4.707091 3.511155 2.170166 1.092915 48 H 5.862925 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798552 24 C 5.541119 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240640 5.749268 10.281201 6.755865 27 C 4.868283 7.230037 6.544863 10.512409 7.360062 28 C 6.122625 8.522814 7.897536 11.846700 8.739652 29 C 6.573670 8.983916 8.545678 12.898013 9.538873 30 C 5.869155 8.214593 7.958939 12.719730 9.088214 31 C 4.527863 6.852913 6.606900 11.480076 7.760466 32 H 6.767805 7.946091 7.060196 8.903311 7.156331 33 H 5.721309 7.616531 7.214024 11.287427 8.078924 34 H 2.423587 4.171096 3.155877 7.093493 3.768810 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737582 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646267 2.673935 3.406736 39 H 6.183321 5.881611 4.632053 2.674487 3.407296 40 H 3.779752 4.033555 2.685835 4.591098 2.151776 41 H 4.885063 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050812 9.622253 13.915459 10.609269 43 H 6.515007 8.776604 8.662072 13.615025 9.866118 44 H 3.376882 5.133318 5.001519 9.872609 6.121874 45 H 2.554102 3.920889 3.531987 8.118950 4.475596 46 H 2.763860 4.791775 4.182568 8.565577 5.078206 47 H 2.689352 4.480400 4.393031 9.430174 5.579023 48 H 3.434340 5.703703 5.399251 10.233851 6.521423 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030053 9.070262 9.022085 7.912748 6.702726 27 C 8.693428 9.600047 9.352071 8.129129 7.045208 28 C 10.076189 10.982959 10.710593 9.465829 8.406498 29 C 10.839130 11.845548 11.699427 10.509322 9.368642 30 C 10.323081 11.429517 11.446307 10.350872 9.121087 31 C 8.969715 10.100054 10.178339 9.135319 7.873669 32 H 7.939397 8.388139 8.110524 7.338950 6.830636 33 H 9.098631 10.063143 10.119258 9.214166 8.156397 34 H 5.101226 5.995529 5.840260 4.722341 3.528224 35 H 6.800793 8.069981 8.397440 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244302 9.036268 8.657042 7.382032 6.399435 42 H 11.916423 12.911793 12.736758 11.526077 10.407394 43 H 11.054628 12.213266 12.313017 11.263437 10.001014 44 H 7.088703 8.245790 8.555154 7.777004 6.541154 45 H 5.419249 6.517955 6.812307 6.091303 4.901650 46 H 6.433292 7.420279 7.299589 6.144523 4.914684 47 H 6.774058 7.930394 8.086426 7.124066 5.812625 48 H 7.826017 8.928286 8.927720 7.816128 6.534659 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617316 5.600740 6.418594 7.181782 7.195459 33 H 3.147772 3.670818 4.079415 4.070081 3.593721 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100475 36 H 7.294828 8.306289 9.593965 10.024514 9.210506 37 H 8.335489 9.140098 10.509888 11.159208 10.518705 38 H 10.049680 10.625033 12.010155 12.843365 12.381226 39 H 8.134248 8.165527 9.447837 10.583798 10.567409 40 H 5.881472 6.107344 7.446175 8.457388 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651471 4.732550 5.438111 5.221123 47 H 4.004044 4.723079 5.635240 5.956355 5.402242 48 H 2.662849 3.187449 3.923812 4.232233 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025303 4.971949 0.000000 35 H 2.829410 7.117598 4.766680 3.474743 0.000000 36 H 7.850814 8.751265 8.539604 5.213687 5.205116 37 H 9.141922 8.402589 9.278403 5.631284 6.814869 38 H 11.035701 9.148373 10.905995 7.020168 8.938933 39 H 9.429355 7.385153 9.487160 5.010263 8.078598 40 H 7.113850 6.458690 7.565430 2.740200 5.624268 41 H 3.368889 5.262732 4.234569 3.170632 4.520335 42 H 3.389604 7.961767 4.837058 6.929716 6.060440 43 H 2.135748 7.984892 4.096719 6.552637 4.572603 44 H 2.806357 5.153964 2.677130 3.641732 2.557117 45 H 4.104362 4.598880 3.786524 2.554961 3.024759 46 H 4.246111 7.405608 6.244735 2.639688 3.062175 47 H 4.424436 8.587071 6.821991 3.871230 2.512316 48 H 3.062601 7.870493 5.725135 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305477 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801832 10.083021 7.316492 5.416430 42 H 11.087518 12.242339 13.914913 11.559037 9.475983 43 H 9.723343 11.167059 13.133746 11.532193 9.223517 44 H 6.023996 7.103743 9.055146 8.290373 6.096552 45 H 4.826044 5.525846 7.338662 6.660659 4.587081 46 H 5.803180 6.868345 8.444974 6.372340 4.036996 47 H 5.371101 6.958236 8.858579 7.544045 5.157570 48 H 6.700431 8.105760 9.917403 8.081621 5.697168 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985942 4.529315 0.000000 45 H 4.562607 7.194310 6.082746 1.772407 0.000000 46 H 3.490523 6.393287 6.056409 4.762142 4.403925 47 H 4.891520 6.870333 5.982150 4.904016 4.822616 48 H 3.550588 5.129141 4.542110 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616168507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000009 -0.000006 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2786 395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000160 0.000000646 0.000000230 2 9 0.000000303 0.000001045 0.000000632 3 9 -0.000000311 0.000000517 -0.000000032 4 8 -0.000000095 -0.000000003 -0.000000142 5 7 0.000000786 -0.000000129 0.000000439 6 7 0.000000503 -0.000000485 0.000000154 7 7 0.000000975 -0.000000289 0.000000459 8 7 -0.000000235 -0.000000022 0.000000034 9 7 -0.000000467 -0.000002021 -0.000001130 10 6 0.000000795 -0.000000803 0.000000435 11 6 0.000000634 -0.000000176 0.000000657 12 6 0.000000538 0.000000196 0.000000425 13 6 0.000000050 0.000000357 0.000000177 14 6 -0.000000123 0.000000625 0.000000056 15 6 -0.000000545 0.000000751 -0.000000119 16 6 0.000000037 0.000000277 0.000000104 17 6 0.000000048 0.000000162 0.000000013 18 6 -0.000000117 -0.000000153 -0.000000270 19 6 -0.000000312 -0.000001759 -0.000000855 20 6 -0.000000242 -0.000000506 -0.000000383 21 6 -0.000000105 -0.000000699 -0.000000439 22 6 -0.000000172 -0.000001093 -0.000000537 23 6 -0.000000366 -0.000001299 -0.000000800 24 6 -0.000000467 -0.000001119 -0.000000807 25 6 -0.000000414 -0.000000725 -0.000000536 26 6 0.000000004 0.000000556 0.000000232 27 6 -0.000000103 0.000000432 0.000000035 28 6 -0.000000156 0.000000623 0.000000153 29 6 -0.000000041 0.000000994 0.000000362 30 6 0.000000151 0.000001108 0.000000516 31 6 0.000000138 0.000000936 0.000000458 32 1 0.000000907 -0.000000983 0.000000275 33 1 0.000000818 0.000000260 0.000000677 34 1 -0.000000215 -0.000000095 -0.000000112 35 1 -0.000000032 0.000000890 0.000000310 36 1 -0.000000019 0.000000131 0.000000022 37 1 0.000000044 -0.000000564 -0.000000181 38 1 -0.000000062 -0.000001254 -0.000000510 39 1 -0.000000577 -0.000001304 -0.000000910 40 1 -0.000000476 -0.000000614 -0.000000554 41 1 -0.000000236 0.000000173 -0.000000124 42 1 -0.000000038 0.000001141 0.000000412 43 1 0.000000247 0.000001383 0.000000722 44 1 0.000000564 0.000000425 0.000000543 45 1 0.000000428 -0.000000006 0.000000347 46 1 -0.000000660 0.000000531 -0.000000286 47 1 -0.000000673 0.000000967 -0.000000118 48 1 -0.000000554 0.000000976 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000048 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= 9.55D-12 DEPred=-3.28D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00324 0.00412 0.00661 Eigenvalues --- 0.00807 0.00964 0.01127 0.01400 0.01637 Eigenvalues --- 0.01807 0.01927 0.02048 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02188 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02239 Eigenvalues --- 0.02247 0.02262 0.02272 0.02297 0.02423 Eigenvalues --- 0.02499 0.02530 0.03254 0.04664 0.04684 Eigenvalues --- 0.04950 0.05136 0.05464 0.05552 0.05596 Eigenvalues --- 0.05815 0.05963 0.06750 0.06892 0.07324 Eigenvalues --- 0.07446 0.08572 0.08606 0.09831 0.12748 Eigenvalues --- 0.15011 0.15590 0.15787 0.15844 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16018 0.16085 0.16162 0.16865 0.18353 Eigenvalues --- 0.19036 0.19408 0.20783 0.22017 0.22172 Eigenvalues --- 0.22407 0.22934 0.23278 0.23417 0.23989 Eigenvalues --- 0.24449 0.24674 0.24842 0.24923 0.25009 Eigenvalues --- 0.25136 0.25342 0.25814 0.26091 0.27355 Eigenvalues --- 0.27800 0.29534 0.29804 0.30651 0.31456 Eigenvalues --- 0.32876 0.33612 0.34454 0.34507 0.34543 Eigenvalues --- 0.34654 0.34692 0.34819 0.35336 0.35419 Eigenvalues --- 0.35423 0.35468 0.35493 0.35494 0.35664 Eigenvalues --- 0.35794 0.35962 0.36020 0.36611 0.36904 Eigenvalues --- 0.40302 0.40368 0.41051 0.41955 0.42453 Eigenvalues --- 0.43000 0.44540 0.45513 0.45986 0.46746 Eigenvalues --- 0.46874 0.46961 0.47564 0.47801 0.48102 Eigenvalues --- 0.48496 0.49052 0.49321 0.51095 0.51890 Eigenvalues --- 0.52565 0.53986 0.54408 0.56537 0.59610 Eigenvalues --- 0.63021 0.68231 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.49019747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78281759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.463552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964474 7.976565 6.695311 2 9 0 -1.994935 10.815055 2.800222 3 9 0 2.386834 9.360412 -0.036202 4 8 0 1.081053 8.426434 4.479430 5 7 0 1.111854 11.203963 5.090585 6 7 0 2.122267 10.931498 5.941106 7 7 0 2.691549 12.622708 4.552999 8 7 0 -0.489682 7.380875 6.490440 9 7 0 3.765471 4.212439 11.970502 10 6 0 3.042654 11.807050 5.579354 11 6 0 1.468287 12.209240 4.271956 12 6 0 -0.110368 10.433912 5.116124 13 6 0 -0.055271 9.193680 4.184159 14 6 0 -1.352870 8.342778 4.378977 15 6 0 -1.366027 7.118856 3.456113 16 6 0 -1.475976 7.894154 5.808422 17 6 0 -2.183953 7.277360 8.050473 18 6 0 -0.864670 7.031827 7.769174 19 6 0 2.980408 4.692521 11.260191 20 6 0 0.122900 6.437261 8.679398 21 6 0 -0.115363 6.360403 10.059267 22 6 0 0.815476 5.786769 10.908721 23 6 0 2.015183 5.282231 10.387339 24 6 0 2.268703 5.360246 9.011654 25 6 0 1.328083 5.933243 8.170915 26 6 0 0.068883 9.646684 2.734784 27 6 0 1.185286 9.289562 1.978185 28 6 0 1.299777 9.720093 0.665690 29 6 0 0.335908 10.505872 0.054367 30 6 0 -0.782584 10.869130 0.796867 31 6 0 -0.895172 10.438607 2.108429 32 1 0 3.999934 11.861977 6.080454 33 1 0 0.813877 12.605665 3.508080 34 1 0 0.898241 7.980068 5.329393 35 1 0 -2.211521 8.977192 4.142400 36 1 0 -2.733949 7.069998 8.957263 37 1 0 -1.029247 6.767114 10.479606 38 1 0 0.623765 5.734276 11.974970 39 1 0 3.197099 4.969611 8.608937 40 1 0 1.518948 5.987354 7.104986 41 1 0 1.958268 8.675609 2.423283 42 1 0 0.459449 10.823627 -0.974780 43 1 0 -1.569422 11.481982 0.371140 44 1 0 -0.941498 11.084447 4.839068 45 1 0 -0.251449 10.109601 6.148625 46 1 0 -0.485076 6.498887 3.638107 47 1 0 -2.260433 6.516988 3.635714 48 1 0 -1.365575 7.427186 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710040 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441294 3.879323 5.595373 2.844139 0.000000 6 N 5.930884 5.179774 6.185993 3.081553 1.348539 7 N 7.626712 5.320054 5.638812 4.495312 2.190268 8 N 2.553706 5.260901 7.402024 2.757638 4.374987 9 N 9.342828 12.683487 13.136331 9.004444 10.161513 10 C 7.211349 5.838230 6.160406 4.060330 2.081009 11 C 6.590717 4.012936 5.245929 3.808230 1.344537 12 C 4.083908 3.010027 5.825366 2.419677 1.444803 13 C 4.031217 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002810 5.874928 2.437432 3.842867 15 C 3.712560 3.806259 5.595070 2.957218 5.049702 16 C 1.734644 4.224956 7.157573 2.930519 4.262275 17 C 1.713058 6.333731 9.519743 4.973227 5.919585 18 C 2.540648 6.346715 8.770318 4.068560 5.337434 19 C 8.183196 11.567650 12.237239 7.970469 9.162663 20 C 3.979691 7.629876 9.467412 4.744955 6.048062 21 C 4.695276 8.721837 10.824950 6.069142 7.046554 22 C 6.069271 9.946347 11.620302 6.955152 7.955157 23 C 6.759253 10.210658 11.199103 6.757367 7.996157 24 C 6.292592 9.301367 9.893380 5.599382 7.131767 25 C 4.977813 7.982411 8.956741 4.461400 6.108656 26 C 5.260829 2.372493 3.623977 2.357390 3.010432 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033114 4.670855 29 C 7.835307 3.614989 2.350868 4.945754 5.143239 30 C 6.922371 2.342254 3.607692 4.795954 4.705000 31 C 5.602066 1.352690 4.066142 3.684555 3.675210 32 H 7.998590 6.913351 6.802455 4.783942 3.123112 33 H 6.772219 3.405403 5.056461 4.298939 2.134920 34 H 4.097110 4.775388 5.736800 0.977293 3.239777 35 H 2.843509 2.286065 6.225146 3.355290 4.111251 36 H 2.447741 7.244360 10.599567 6.036982 6.843322 37 H 4.419137 8.734490 11.356805 6.573342 7.301471 38 H 6.765954 10.809621 12.669867 7.977466 8.806274 39 H 7.118197 9.740001 9.730061 5.786200 7.456152 40 H 4.921978 7.361050 7.945270 3.610319 5.606830 41 H 6.555324 4.510779 2.588762 2.249296 3.771404 42 H 8.869007 4.502745 2.595522 5.990102 6.112195 43 H 7.364052 2.554662 4.507654 5.765366 5.435043 44 H 4.146926 2.310670 6.149662 3.359328 2.072148 45 H 3.494168 3.840470 6.765641 2.719343 2.043446 46 H 4.204455 4.648767 5.471448 2.622218 5.176642 47 H 3.462250 4.386561 6.570016 3.939971 5.954553 48 H 4.608830 3.468107 4.877594 3.358015 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430453 0.000000 9 N 9.176027 11.265224 7.627345 0.000000 10 C 1.320821 1.357194 5.735721 9.952253 0.000000 11 C 2.201448 1.321481 5.662898 11.335496 2.085588 12 C 2.431634 3.599816 3.369519 10.035504 3.470106 13 C 3.293712 4.409002 2.965452 10.001898 4.286421 14 C 4.606332 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925278 3.169192 10.357333 6.776709 16 C 4.710670 6.426786 1.304369 8.888138 5.981743 17 C 6.028738 8.035894 2.305422 7.756030 7.344518 18 C 5.241284 7.365353 1.377538 6.858448 6.547156 19 C 8.243415 10.390271 6.482230 1.162473 9.104521 20 C 5.629732 7.866695 2.461138 5.389760 6.853457 21 C 6.546842 8.798534 3.730684 4.829849 7.727138 22 C 7.270016 9.520762 4.875020 3.508328 8.343036 23 C 7.189901 9.401043 5.085714 2.591209 8.169803 24 C 6.363061 8.532394 4.248312 3.508925 7.344451 25 C 5.530400 7.726403 2.867736 4.831033 6.645115 26 C 4.018411 4.363600 4.421633 11.335530 4.647803 27 C 4.390744 4.473071 5.177746 11.501345 4.770323 28 C 5.474852 5.047116 6.527007 12.814549 5.615791 29 C 6.166516 5.501612 7.202099 13.905519 6.288483 30 C 5.908066 5.408620 6.683598 13.778478 6.195508 31 C 4.902783 4.859093 5.358746 12.559746 5.424613 32 H 2.100201 2.150279 6.356494 9.657280 1.081898 33 H 3.230222 2.148906 6.155662 12.278873 3.145697 34 H 3.253209 5.037147 1.906146 8.156001 4.393948 35 H 5.082949 6.123600 3.320579 10.941045 6.138346 36 H 6.898639 8.925590 3.349417 7.712827 8.198724 37 H 6.918968 9.124526 4.072012 5.633689 8.123657 38 H 8.103342 10.334984 5.833621 3.490891 9.145136 39 H 6.619417 8.676181 4.888209 3.492345 7.480161 40 H 5.114994 7.205245 2.520746 5.645391 6.206295 41 H 4.182225 4.544556 4.920423 10.692766 4.576309 42 H 7.113794 6.226982 8.275439 14.906974 7.113138 43 H 6.704932 6.078246 7.445183 14.691921 6.964367 44 H 3.259530 3.955643 4.080148 10.965281 4.116266 45 H 2.520537 4.186044 2.760351 9.209040 3.749202 46 H 5.634721 6.959107 2.985587 9.629320 6.662576 47 H 6.634063 7.914756 3.468620 10.539979 7.738555 48 H 6.076982 6.932223 4.175828 11.318485 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541661 1.563891 0.000000 15 C 5.883106 3.914322 2.559889 1.532917 0.000000 16 C 5.445124 2.965558 2.519008 1.503241 2.479220 17 C 7.206905 4.782675 4.811648 3.912250 4.669290 18 C 6.669244 4.379707 4.263926 3.667474 4.342975 19 C 10.374150 8.959131 8.918857 8.913629 9.256470 20 C 7.385888 5.359530 5.276056 4.929758 5.473955 21 C 8.379129 6.405323 6.522880 6.142225 6.763213 22 C 9.258560 7.483803 7.588476 7.339786 7.878755 23 C 9.256374 7.670952 7.620083 7.537317 7.927653 24 C 8.367443 6.824751 6.587927 6.593404 6.867897 25 C 7.389836 5.626448 5.332762 5.231842 5.558172 26 C 3.299685 2.514486 1.523586 2.534744 2.994862 27 C 3.723707 3.582586 2.532686 3.619730 3.661343 28 C 4.385135 4.722755 3.806953 4.766764 4.653967 29 C 4.687409 5.081901 4.350867 5.121836 5.093165 30 C 4.351846 4.392866 3.848359 4.420316 4.634280 31 C 3.660864 3.108402 2.562017 3.123680 3.613683 32 H 3.130573 4.456892 5.211566 6.628144 7.627444 33 H 1.081163 2.855967 3.585267 4.860604 5.904215 34 H 4.396478 2.661603 1.921875 2.470294 3.062316 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125435 5.740509 5.870934 4.948540 5.668884 37 H 8.624924 6.561759 6.816855 6.309130 7.040355 38 H 10.098257 8.346814 8.551334 8.271063 8.857046 39 H 8.614547 7.279951 6.928156 7.069161 7.210616 40 H 6.836701 5.136353 4.614100 4.607221 4.787238 41 H 4.017987 3.823909 2.724596 3.859942 3.813287 42 H 5.519594 6.129900 5.434732 6.172668 6.057268 43 H 4.997294 5.073674 4.697669 5.095514 5.347457 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732480 4.175699 46 H 6.068404 4.220115 2.782952 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862935 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158039 3.762387 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749268 10.281209 6.755868 27 C 4.868285 7.230036 6.544864 10.512416 7.360064 28 C 6.122627 8.522813 7.897537 11.846706 8.739653 29 C 6.573671 8.983913 8.545678 12.898020 9.538874 30 C 5.869154 8.214588 7.958938 12.719739 9.088215 31 C 4.527861 6.852907 6.606899 11.480085 7.760468 32 H 6.767807 7.946077 7.060205 8.903381 7.156357 33 H 5.721306 7.616506 7.214022 11.287468 8.078935 34 H 2.423583 4.171090 3.155875 7.093500 3.768811 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825945 2.737587 2.728296 4.581548 2.162636 38 H 6.862966 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779752 4.033551 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638031 10.050810 9.622253 13.915466 10.609270 43 H 6.515005 8.776598 8.662071 13.615035 9.866120 44 H 3.376875 5.133296 5.001515 9.872632 6.121880 45 H 2.554097 3.920866 3.531984 8.118975 4.475604 46 H 2.763860 4.791783 4.182563 8.565554 5.078194 47 H 2.689353 4.480415 4.393030 9.430151 5.579013 48 H 3.434340 5.703710 5.399249 10.233834 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030046 9.070258 9.022092 7.912765 6.702742 27 C 8.693420 9.600041 9.352076 8.129145 7.045224 28 C 10.076181 10.982953 10.710597 9.465844 8.406512 29 C 10.839122 11.845544 11.699432 10.509336 9.368655 30 C 10.323074 11.429513 11.446314 10.350888 9.121101 31 C 8.969708 10.100051 10.178346 9.135336 7.873684 32 H 7.939391 8.388151 8.110583 7.339046 6.830717 33 H 9.098617 10.063142 10.119291 9.214225 8.156449 34 H 5.101217 5.995524 5.840266 4.722359 3.528244 35 H 6.800792 8.069981 8.397442 7.540844 6.166308 36 H 2.928298 4.248915 5.272142 5.287035 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244294 9.036262 8.657046 7.382048 6.399452 42 H 11.916415 12.911788 12.736763 11.526091 10.407407 43 H 11.054622 12.213263 12.313024 11.263452 10.001027 44 H 7.088692 8.245788 8.555173 7.777039 6.541185 45 H 5.419237 6.517953 6.812329 6.091344 4.901688 46 H 6.433286 7.420268 7.299568 6.144495 4.914657 47 H 6.774060 7.930389 8.086407 7.124034 5.812595 48 H 7.826014 8.928278 8.927705 7.816107 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600730 6.418581 7.181770 7.195451 33 H 3.147789 3.670840 4.079438 4.070100 3.593733 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039766 4.996863 5.053541 4.100474 36 H 7.294822 8.306287 9.593964 10.024510 9.210499 37 H 8.335471 9.140080 10.509871 11.159192 10.518689 38 H 10.049670 10.625022 12.010144 12.843355 12.381217 39 H 8.134275 8.165553 9.447862 10.583821 10.567433 40 H 5.881500 6.107372 7.446201 8.457411 8.301876 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985968 4.051050 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321369 3.651482 4.732561 5.438119 5.221128 47 H 4.004046 4.723087 5.635248 5.956360 5.402243 48 H 2.662852 3.187456 3.923819 4.232239 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431179 5.025316 4.971966 0.000000 35 H 2.829408 7.117599 4.766678 3.474742 0.000000 36 H 7.850806 8.751244 8.539571 5.213681 5.205115 37 H 9.141905 8.402548 9.278360 5.631266 6.814865 38 H 11.035694 9.148364 10.905979 7.020158 8.938932 39 H 9.429380 7.385288 9.487245 5.010291 8.078603 40 H 7.113874 6.458804 7.565507 2.740240 5.624272 41 H 3.368889 5.262722 4.234591 3.170633 4.520339 42 H 3.389604 7.961754 4.837076 6.929716 6.060440 43 H 2.135748 7.984885 4.096727 6.552636 4.572601 44 H 2.806358 5.153963 2.677121 3.641734 2.557114 45 H 4.104364 4.598883 3.786520 2.554963 3.024759 46 H 4.246115 7.405614 6.244752 2.639681 3.062176 47 H 4.424436 8.587075 6.821999 3.871224 2.512315 48 H 3.062603 7.870494 5.725150 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305488 0.000000 38 H 4.707967 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763421 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801815 10.083009 7.316519 5.416462 42 H 11.087515 12.242323 13.914903 11.559060 9.476005 43 H 9.723335 11.167044 13.133738 11.532216 9.223538 44 H 6.023969 7.103712 9.055135 8.290423 6.096599 45 H 4.826017 5.525811 7.338649 6.660715 4.587139 46 H 5.803191 6.868346 8.444966 6.372304 4.036958 47 H 5.371120 6.958250 8.858580 7.544004 5.157527 48 H 6.700441 8.105762 9.917398 8.081595 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490537 6.393295 6.056412 4.762141 4.403923 47 H 4.891531 6.870338 5.982149 4.904012 4.822614 48 H 3.550596 5.129147 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9610578092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000001 0.000013 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2215 1095. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000158 0.000000491 0.000000244 2 9 0.000000401 0.000001029 0.000000600 3 9 -0.000000282 0.000000471 -0.000000058 4 8 -0.000000040 -0.000000001 -0.000000121 5 7 0.000000521 -0.000000139 0.000000476 6 7 0.000000634 -0.000000488 0.000000335 7 7 0.000000993 -0.000000469 0.000000566 8 7 -0.000000039 -0.000000019 -0.000000260 9 7 -0.000000384 -0.000002057 -0.000001050 10 6 0.000000820 -0.000000632 0.000000266 11 6 0.000000809 -0.000000094 0.000000529 12 6 0.000000485 0.000000211 0.000000316 13 6 -0.000000025 0.000000381 0.000000139 14 6 -0.000000199 0.000000484 0.000000136 15 6 -0.000000523 0.000000874 -0.000000040 16 6 -0.000000409 0.000000537 0.000000020 17 6 -0.000000188 0.000000160 -0.000000068 18 6 -0.000000175 -0.000000078 -0.000000029 19 6 -0.000000728 -0.000001492 -0.000001253 20 6 -0.000000202 -0.000000542 -0.000000442 21 6 -0.000000094 -0.000000763 -0.000000211 22 6 0.000000079 -0.000001248 -0.000000601 23 6 -0.000000225 -0.000001364 -0.000000678 24 6 -0.000000441 -0.000001135 -0.000000450 25 6 -0.000000299 -0.000000775 -0.000000568 26 6 0.000000017 0.000000570 0.000000225 27 6 -0.000000093 0.000000382 0.000000052 28 6 -0.000000209 0.000000683 0.000000100 29 6 0.000000018 0.000000974 0.000000371 30 6 0.000000140 0.000001114 0.000000604 31 6 0.000000000 0.000000987 0.000000438 32 1 0.000000866 -0.000001031 0.000000256 33 1 0.000000810 0.000000257 0.000000697 34 1 -0.000000089 -0.000000218 -0.000000061 35 1 0.000000010 0.000000857 0.000000331 36 1 -0.000000055 0.000000095 0.000000028 37 1 -0.000000000 -0.000000597 -0.000000196 38 1 -0.000000114 -0.000001255 -0.000000592 39 1 -0.000000621 -0.000001213 -0.000000930 40 1 -0.000000454 -0.000000551 -0.000000621 41 1 -0.000000263 0.000000130 -0.000000112 42 1 -0.000000040 0.000001142 0.000000404 43 1 0.000000262 0.000001395 0.000000713 44 1 0.000000545 0.000000421 0.000000632 45 1 0.000000473 0.000000036 0.000000343 46 1 -0.000000650 0.000000530 -0.000000292 47 1 -0.000000649 0.000000969 -0.000000130 48 1 -0.000000550 0.000000981 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000071 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= -2.41D-11 DEPred=-1.46D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00302 0.00323 0.00416 0.00684 Eigenvalues --- 0.00813 0.00952 0.01115 0.01405 0.01636 Eigenvalues --- 0.01808 0.01928 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02188 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02272 0.02297 0.02419 Eigenvalues --- 0.02498 0.02533 0.03247 0.04655 0.04685 Eigenvalues --- 0.04898 0.05127 0.05465 0.05554 0.05594 Eigenvalues --- 0.05796 0.05946 0.06752 0.06881 0.07317 Eigenvalues --- 0.07451 0.08552 0.08610 0.09816 0.12760 Eigenvalues --- 0.15085 0.15589 0.15774 0.15816 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16085 0.16163 0.16904 0.18240 Eigenvalues --- 0.18995 0.19419 0.20763 0.21997 0.22062 Eigenvalues --- 0.22376 0.22933 0.23271 0.23412 0.23994 Eigenvalues --- 0.24418 0.24680 0.24844 0.24928 0.25010 Eigenvalues --- 0.25136 0.25338 0.25817 0.26069 0.27396 Eigenvalues --- 0.27810 0.29543 0.29813 0.30659 0.31472 Eigenvalues --- 0.32868 0.33620 0.34449 0.34507 0.34538 Eigenvalues --- 0.34635 0.34692 0.34819 0.35336 0.35419 Eigenvalues --- 0.35421 0.35471 0.35492 0.35496 0.35664 Eigenvalues --- 0.35794 0.35964 0.36016 0.36616 0.36896 Eigenvalues --- 0.40290 0.40370 0.40964 0.41947 0.42456 Eigenvalues --- 0.42999 0.44546 0.45509 0.46039 0.46777 Eigenvalues --- 0.46854 0.46962 0.47571 0.47802 0.48103 Eigenvalues --- 0.48502 0.49052 0.49294 0.51060 0.51860 Eigenvalues --- 0.52545 0.53978 0.54400 0.56552 0.59600 Eigenvalues --- 0.63019 0.68213 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.93707171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78149217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00001 0.00001 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56103 D15 2.57660 0.00000 0.00000 -0.00002 -0.00002 2.57658 D16 0.53645 -0.00000 0.00000 -0.00002 -0.00002 0.53644 D17 1.54052 -0.00000 0.00000 -0.00002 -0.00002 1.54050 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00002 -0.00002 -2.64522 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 0.92729 -0.00000 0.00000 -0.00001 -0.00001 0.92728 D31 3.04347 -0.00000 0.00000 -0.00001 -0.00001 3.04347 D32 -1.12613 -0.00000 0.00000 -0.00001 -0.00001 -1.12614 D33 3.05567 -0.00000 0.00000 -0.00001 -0.00001 3.05566 D34 -1.11134 -0.00000 0.00000 -0.00000 -0.00000 -1.11134 D35 1.00224 -0.00000 0.00000 -0.00000 -0.00000 1.00223 D36 -1.13918 0.00000 0.00000 -0.00001 -0.00001 -1.13918 D37 0.97700 0.00000 0.00000 -0.00000 -0.00000 0.97700 D38 3.09058 0.00000 0.00000 -0.00000 -0.00000 3.09058 D39 -1.05418 0.00000 0.00000 -0.00000 -0.00000 -1.05419 D40 1.07412 -0.00000 0.00000 -0.00000 -0.00000 1.07412 D41 3.13849 0.00000 0.00000 -0.00000 -0.00000 3.13849 D42 3.11861 0.00000 0.00000 -0.00000 -0.00000 3.11861 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02810 0.00000 0.00000 -0.00000 -0.00000 1.02810 D45 1.01244 -0.00000 0.00000 -0.00000 -0.00000 1.01243 D46 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D47 -1.07807 0.00000 0.00000 -0.00000 -0.00000 -1.07807 D48 -0.01194 0.00000 0.00000 0.00001 0.00001 -0.01194 D49 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D50 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 D51 -1.05699 -0.00000 0.00000 0.00000 0.00000 -1.05699 D52 -2.11155 0.00000 0.00000 0.00001 0.00001 -2.11154 D53 1.04537 0.00000 0.00000 0.00000 0.00000 1.04537 D54 1.00726 0.00000 0.00000 -0.00000 -0.00000 1.00726 D55 3.10225 0.00000 0.00000 -0.00000 -0.00000 3.10225 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13042 -0.00000 0.00000 -0.00000 -0.00000 -1.13042 D58 0.96457 -0.00000 0.00000 -0.00000 -0.00000 0.96457 D59 3.05524 -0.00000 0.00000 -0.00000 -0.00000 3.05524 D60 3.08694 0.00000 0.00000 -0.00000 -0.00000 3.08693 D61 -1.10126 0.00000 0.00000 -0.00000 -0.00000 -1.10126 D62 0.98940 0.00000 0.00000 -0.00000 -0.00000 0.98940 D63 2.36320 0.00000 0.00000 0.00003 0.00003 2.36323 D64 -0.80573 0.00000 0.00000 0.00002 0.00002 -0.80571 D65 -1.77101 0.00000 0.00000 0.00003 0.00003 -1.77098 D66 1.34325 0.00000 0.00000 0.00002 0.00002 1.34326 D67 0.30247 0.00000 0.00000 0.00003 0.00003 0.30250 D68 -2.86646 0.00000 0.00000 0.00002 0.00002 -2.86644 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D71 3.10468 -0.00000 0.00000 0.00000 0.00000 3.10468 D72 -0.02206 -0.00000 0.00000 0.00000 0.00000 -0.02206 D73 2.87559 0.00000 0.00000 0.00004 0.00004 2.87563 D74 -0.26708 0.00000 0.00000 0.00004 0.00004 -0.26705 D75 -0.28162 0.00000 0.00000 0.00004 0.00004 -0.28158 D76 2.85889 0.00000 0.00000 0.00004 0.00004 2.85893 D77 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D78 -0.02909 0.00000 0.00000 0.00000 0.00000 -0.02909 D79 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D80 3.11357 0.00000 0.00000 0.00000 0.00000 3.11358 D81 -3.13385 -0.00000 0.00000 -0.00000 -0.00000 -3.13385 D82 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D83 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D84 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11739 0.00000 0.00000 -0.00000 -0.00000 -3.11739 D88 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D89 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00352 -0.00000 0.00000 -0.00000 -0.00000 0.00352 D95 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13303 -0.00000 0.00000 -0.00000 -0.00000 -3.13303 D99 3.13780 0.00000 0.00000 0.00000 0.00000 3.13780 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.829308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976535 6.695302 2 9 0 -1.994930 10.815077 2.800233 3 9 0 2.386809 9.360389 -0.036214 4 8 0 1.081045 8.426428 4.479425 5 7 0 1.111872 11.203948 5.090588 6 7 0 2.122273 10.931478 5.941122 7 7 0 2.691596 12.622659 4.552996 8 7 0 -0.489688 7.380885 6.490442 9 7 0 3.765491 4.212496 11.970510 10 6 0 3.042678 11.807010 5.579365 11 6 0 1.468329 12.209205 4.271947 12 6 0 -0.110361 10.433914 5.116126 13 6 0 -0.055276 9.193682 4.184159 14 6 0 -1.352880 8.342787 4.378980 15 6 0 -1.366048 7.118870 3.456110 16 6 0 -1.475985 7.894155 5.808423 17 6 0 -2.183967 7.277328 8.050463 18 6 0 -0.864678 7.031819 7.769170 19 6 0 2.980424 4.692566 11.260197 20 6 0 0.122896 6.437263 8.679396 21 6 0 -0.115393 6.360351 10.059258 22 6 0 0.815452 5.786730 10.908714 23 6 0 2.015192 5.282260 10.387343 24 6 0 2.268738 5.360329 9.011666 25 6 0 1.328112 5.933311 8.170924 26 6 0 0.068876 9.646685 2.734784 27 6 0 1.185271 9.289551 1.978179 28 6 0 1.299760 9.720081 0.665683 29 6 0 0.335897 10.505873 0.054367 30 6 0 -0.782587 10.869142 0.796872 31 6 0 -0.895174 10.438619 2.108435 32 1 0 3.999954 11.861928 6.080473 33 1 0 0.813933 12.605631 3.508059 34 1 0 0.898235 7.980065 5.329390 35 1 0 -2.211527 8.977208 4.142409 36 1 0 -2.733967 7.069953 8.957247 37 1 0 -1.029303 6.767008 10.479591 38 1 0 0.623720 5.734195 11.974958 39 1 0 3.197160 4.969746 8.608956 40 1 0 1.518998 5.987463 7.105001 41 1 0 1.958248 8.675588 2.423272 42 1 0 0.459437 10.823628 -0.974780 43 1 0 -1.569420 11.482004 0.371150 44 1 0 -0.941483 11.084458 4.839073 45 1 0 -0.251444 10.109602 6.148626 46 1 0 -0.485099 6.498895 3.638096 47 1 0 -2.260456 6.517006 3.635712 48 1 0 -1.365600 7.427205 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916190 0.000000 3 F 8.710037 5.418597 0.000000 4 O 4.634529 4.241103 4.792525 0.000000 5 N 5.441325 3.879325 5.595380 2.844131 0.000000 6 N 5.930904 5.179777 6.186020 3.081556 1.348539 7 N 7.626745 5.320061 5.638807 4.495290 2.190268 8 N 2.553705 5.260900 7.402020 2.757635 4.374973 9 N 9.342829 12.683474 13.136323 9.004434 10.161467 10 C 7.211374 5.838236 6.160426 4.060321 2.081010 11 C 6.590753 4.012942 5.245914 3.808207 1.344537 12 C 4.083939 3.010024 5.825369 2.419676 1.444803 13 C 4.031229 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002813 5.874923 2.437432 3.842867 15 C 3.712542 3.806260 5.595058 2.957220 5.049700 16 C 1.734643 4.224961 7.157569 2.930520 4.262277 17 C 1.713058 6.333744 9.519741 4.973233 5.919607 18 C 2.540648 6.346719 8.770315 4.068562 5.337434 19 C 8.183197 11.567639 12.237232 7.970460 9.162622 20 C 3.979691 7.629876 9.467409 4.744954 6.048049 21 C 4.695275 8.721851 10.824962 6.069158 7.046579 22 C 6.069271 9.946355 11.620312 6.955164 7.955168 23 C 6.759254 10.210650 11.199097 6.757360 7.996123 24 C 6.292595 9.301346 9.893359 5.599356 7.131695 25 C 4.977816 7.982391 8.956719 4.461372 6.108587 26 C 5.260837 2.372492 3.623977 2.357389 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654777 28 C 7.588154 4.075574 1.343024 4.033113 4.670861 29 C 7.835312 3.614989 2.350868 4.945753 5.143245 30 C 6.922380 2.342254 3.607692 4.795954 4.705004 31 C 5.602077 1.352690 4.066142 3.684555 3.675214 32 H 7.998610 6.913357 6.802485 4.783936 3.123112 33 H 6.772261 3.405409 5.056422 4.298911 2.134920 34 H 4.097117 4.775388 5.736798 0.977293 3.239766 35 H 2.843512 2.286070 6.225144 3.355290 4.111252 36 H 2.447739 7.244374 10.599565 6.036989 6.843350 37 H 4.419134 8.734520 11.356831 6.573374 7.301535 38 H 6.765952 10.809637 12.669886 7.977486 8.806306 39 H 7.118200 9.739967 9.730025 5.786158 7.456045 40 H 4.921983 7.361017 7.945230 3.610264 5.606721 41 H 6.555322 4.510779 2.588762 2.249295 3.771409 42 H 8.869011 4.502745 2.595523 5.990101 6.112202 43 H 7.364063 2.554662 4.507654 5.765365 5.435048 44 H 4.146965 2.310667 6.149664 3.359328 2.072149 45 H 3.494201 3.840465 6.765645 2.719344 2.043444 46 H 4.204438 4.648767 5.471431 2.622218 5.176637 47 H 3.462221 4.386565 6.570003 3.939972 5.954552 48 H 4.608814 3.468107 4.877583 3.358019 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441936 6.430431 0.000000 9 N 9.175969 11.265150 7.627345 0.000000 10 C 1.320821 1.357194 5.735699 9.952177 0.000000 11 C 2.201448 1.321481 5.662881 11.335439 2.085588 12 C 2.431634 3.599817 3.369512 10.035479 3.470106 13 C 3.293717 4.408994 2.965448 10.001886 4.286421 14 C 4.606332 5.891126 2.475607 10.044320 5.723871 15 C 5.734078 6.925267 3.169200 10.357351 6.776706 16 C 4.710668 6.426785 1.304369 8.888139 5.981740 17 C 6.028751 8.035916 2.305422 7.756031 7.344532 18 C 5.241276 7.365347 1.377538 6.858448 6.547146 19 C 8.243361 10.390204 6.482229 1.162473 9.104451 20 C 5.629709 7.866671 2.461139 5.389761 6.853430 21 C 6.546862 8.798557 3.730688 4.829848 7.727156 22 C 7.270019 9.520766 4.875023 3.508327 8.343037 23 C 7.189855 9.400988 5.085714 2.591208 8.169745 24 C 6.362971 8.532291 4.248309 3.508925 7.344343 25 C 5.530315 7.726310 2.867732 4.831033 6.645018 26 C 4.018424 4.363596 4.421630 11.335520 4.647810 27 C 4.390765 4.473064 5.177742 11.501335 4.770336 28 C 5.474875 5.047114 6.527003 12.814540 5.615808 29 C 6.166535 5.501614 7.202097 13.905509 6.288500 30 C 5.908079 5.408625 6.683596 13.778466 6.195522 31 C 4.902793 4.859096 5.358744 12.559735 5.424622 32 H 2.100200 2.150279 6.356469 9.657190 1.081898 33 H 3.230222 2.148907 6.155648 12.278823 3.145697 34 H 3.253202 5.037123 1.906144 8.155992 4.393931 35 H 5.082949 6.123603 3.320578 10.941042 6.138347 36 H 6.898656 8.925621 3.349417 7.712832 8.198745 37 H 6.919028 9.124597 4.072019 5.633687 8.123722 38 H 8.103369 10.335016 5.833625 3.490890 9.145165 39 H 6.619288 8.676029 4.888204 3.492345 7.480004 40 H 5.114865 7.205105 2.520739 5.645390 6.206150 41 H 4.182249 4.544544 4.920418 10.692758 4.576321 42 H 7.113814 6.226986 8.275437 14.906965 7.113157 43 H 6.704944 6.078255 7.445182 14.691909 6.964380 44 H 3.259527 3.955649 4.080146 10.965257 4.116267 45 H 2.520530 4.186045 2.760343 9.209015 3.749199 46 H 5.634723 6.959088 2.985599 9.629344 6.662569 47 H 6.634063 7.914747 3.468630 10.540003 7.738551 48 H 6.076988 6.932213 4.175836 11.318503 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379713 1.552344 0.000000 14 C 4.787470 2.541663 1.563890 0.000000 15 C 5.883095 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965565 2.519010 1.503241 2.479219 17 C 7.206931 4.782699 4.811656 3.912249 4.669280 18 C 6.669244 4.379713 4.263928 3.667475 4.342976 19 C 10.374099 8.959109 8.918846 8.913629 9.256487 20 C 7.385873 5.359526 5.276054 4.929759 5.473962 21 C 8.379155 6.405349 6.522895 6.142230 6.763213 22 C 9.258569 7.483817 7.588486 7.339790 7.878759 23 C 9.256333 7.670935 7.620075 7.537318 7.927668 24 C 8.367359 6.824705 6.587902 6.593402 6.867921 25 C 7.389759 5.626404 5.332736 5.231839 5.558194 26 C 3.299674 2.514487 1.523586 2.534743 2.994857 27 C 3.723692 3.582588 2.532686 3.619726 3.661334 28 C 4.385122 4.722757 3.806953 4.766761 4.653957 29 C 4.687401 5.081902 4.350867 5.121834 5.093158 30 C 4.351843 4.392865 3.848358 4.420316 4.634276 31 C 3.660861 3.108401 2.562017 3.123681 3.613681 32 H 3.130574 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585252 4.860598 5.904199 34 H 4.396456 2.661601 1.921875 2.470297 3.062322 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125469 5.740536 5.870943 4.948539 5.668871 37 H 8.624994 6.561815 6.816886 6.309140 7.040348 38 H 10.098292 8.346844 8.551352 8.271069 8.857046 39 H 8.614422 7.279882 6.928116 7.069156 7.210647 40 H 6.836581 5.136278 4.614054 4.607214 4.787272 41 H 4.017968 3.823913 2.724596 3.859937 3.813275 42 H 5.519587 6.129901 5.434732 6.172666 6.057261 43 H 4.997296 5.073672 4.697669 5.095515 5.347455 44 H 2.719170 1.091206 2.188449 2.810283 4.221224 45 H 3.299679 1.091393 2.176355 2.732479 4.175699 46 H 6.068385 4.220115 2.782949 2.168384 1.092501 47 H 6.834455 4.707091 3.511155 2.170166 1.092915 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501359 3.715890 1.402396 22 C 5.975357 4.403180 3.772243 2.451089 2.423362 23 C 6.322723 5.203291 4.267252 1.428735 2.798553 24 C 5.541118 4.942204 3.762442 2.451183 2.423804 25 C 4.158038 3.762392 2.485247 3.716610 1.401805 26 C 3.860727 6.240640 5.749269 10.281200 6.755866 27 C 4.868283 7.230037 6.544863 10.512407 7.360062 28 C 6.122625 8.522814 7.897536 11.846698 8.739651 29 C 6.573670 8.983917 8.545678 12.898011 9.538872 30 C 5.869155 8.214595 7.958940 12.719729 9.088214 31 C 4.527863 6.852915 6.606901 11.480075 7.760467 32 H 6.767801 7.946087 7.060191 8.903299 7.156324 33 H 5.721311 7.616538 7.214027 11.287423 8.078925 34 H 2.423586 4.171096 3.155877 7.093492 3.768810 35 H 2.118874 4.261835 4.330351 9.796806 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939246 37 H 4.825951 2.737579 2.728298 4.581546 2.162637 38 H 6.862969 5.066165 4.646268 2.673935 3.406736 39 H 6.183319 5.881613 4.632053 2.674487 3.407296 40 H 3.779750 4.033559 2.685835 4.591098 2.151776 41 H 4.885062 7.125892 6.264943 9.746822 6.893308 42 H 7.638030 10.050812 9.622253 13.915457 10.609268 43 H 6.515008 8.776606 8.662074 13.615025 9.866119 44 H 3.376886 5.133325 5.001525 9.872612 6.121879 45 H 2.554103 3.920893 3.531991 8.118953 4.475601 46 H 2.763860 4.791773 4.182566 8.565576 5.078205 47 H 2.689351 4.480397 4.393029 9.430173 5.579021 48 H 3.434340 5.703701 5.399250 10.233850 6.521422 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030060 9.070268 9.022085 7.912742 6.702719 27 C 8.693433 9.600051 9.352069 8.129122 7.045201 28 C 10.076194 10.982963 10.710591 9.465822 8.406490 29 C 10.839136 11.845553 11.699426 10.509315 9.368635 30 C 10.323088 11.429522 11.446307 10.350867 9.121081 31 C 8.969722 10.100060 10.178339 9.135314 7.873664 32 H 7.939405 8.388146 8.110514 7.338923 6.830610 33 H 9.098647 10.063156 10.119256 9.214149 8.156381 34 H 5.101232 5.995534 5.840260 4.722335 3.528217 35 H 6.800796 8.069984 8.397440 7.540839 6.166303 36 H 2.928292 4.248913 5.272147 5.287044 4.290774 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410114 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084234 41 H 8.244306 9.036271 8.657040 7.382024 6.399426 42 H 11.916428 12.911797 12.736757 11.526071 10.407387 43 H 11.054636 12.213272 12.313018 11.263431 10.001009 44 H 7.088719 8.245804 8.555158 7.776998 6.541147 45 H 5.419265 6.517969 6.812312 6.091298 4.901642 46 H 6.433288 7.420276 7.299588 6.144526 4.914687 47 H 6.774052 7.930389 8.086426 7.124070 5.812630 48 H 7.826015 8.928284 8.927720 7.816129 6.534661 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617322 5.600749 6.418606 7.181793 7.195468 33 H 3.147764 3.670805 4.079402 4.070072 3.593717 34 H 3.193343 3.609399 4.993900 5.875525 5.631665 35 H 2.762218 4.039764 4.996861 5.053541 4.100476 36 H 7.294829 8.306289 9.593965 10.024514 9.210507 37 H 8.335501 9.140108 10.509898 11.159220 10.518718 38 H 10.049688 10.625041 12.010163 12.843373 12.381235 39 H 8.134237 8.165514 9.447825 10.583786 10.567399 40 H 5.881458 6.107329 7.446161 8.457375 8.301841 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985967 4.051048 45 H 3.459944 4.486565 5.711446 6.135307 5.431416 46 H 3.321362 3.651469 4.732547 5.438108 5.221122 47 H 4.004043 4.723078 5.635238 5.956354 5.402241 48 H 2.662847 3.187447 3.923810 4.232231 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462598 0.000000 33 H 3.094500 4.161867 0.000000 34 H 4.431180 5.025301 4.971943 0.000000 35 H 2.829410 7.117599 4.766683 3.474743 0.000000 36 H 7.850815 8.751260 8.539612 5.213688 5.205116 37 H 9.141935 8.402611 9.278432 5.631295 6.814875 38 H 11.035711 9.148389 10.906016 7.020175 8.938936 39 H 9.429345 7.385112 9.487131 5.010252 8.078595 40 H 7.113838 6.458648 7.565398 2.740183 5.624264 41 H 3.368889 5.262741 4.234554 3.170631 4.520335 42 H 3.389604 7.961779 4.837049 6.929715 6.060440 43 H 2.135748 7.984901 4.096719 6.552637 4.572604 44 H 2.806356 5.153963 2.677135 3.641734 2.557119 45 H 4.104362 4.598878 3.786527 2.554963 3.024756 46 H 4.246110 7.405608 6.244727 2.639688 3.062175 47 H 4.424435 8.587071 6.821988 3.871229 2.512316 48 H 3.062600 7.870496 5.725129 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707960 2.456687 0.000000 39 H 6.301622 4.959074 4.305455 0.000000 40 H 4.763434 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801841 10.083028 7.316478 5.416414 42 H 11.087518 12.242350 13.914921 11.559025 9.475971 43 H 9.723345 11.167072 13.133756 11.532183 9.223506 44 H 6.024003 7.103769 9.055166 8.290361 6.096536 45 H 4.826048 5.525872 7.338681 6.660646 4.587062 46 H 5.803178 6.868340 8.444969 6.372345 4.037003 47 H 5.371098 6.958226 8.858571 7.544053 5.157582 48 H 6.700429 8.105758 9.917400 8.081623 5.697172 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985941 4.529314 0.000000 45 H 4.562608 7.194310 6.082745 1.772407 0.000000 46 H 3.490521 6.393285 6.056407 4.762144 4.403925 47 H 4.891518 6.870331 5.982149 4.904017 4.822615 48 H 3.550587 5.129139 4.542108 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724287 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616927960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000013 -0.000015 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3103 757. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000194 0.000000620 0.000000210 2 9 0.000000274 0.000001055 0.000000639 3 9 -0.000000305 0.000000525 -0.000000061 4 8 -0.000000125 -0.000000016 -0.000000294 5 7 0.000000686 0.000000081 0.000000171 6 7 0.000000750 -0.000000539 0.000000497 7 7 0.000000689 -0.000000346 0.000000313 8 7 -0.000000389 0.000000093 -0.000000022 9 7 -0.000000504 -0.000002001 -0.000001163 10 6 0.000000774 -0.000000929 0.000000419 11 6 0.000000775 0.000000021 0.000000695 12 6 0.000000448 -0.000000072 0.000000368 13 6 0.000000176 0.000000497 0.000000151 14 6 -0.000000103 0.000000553 0.000000103 15 6 -0.000000517 0.000000704 -0.000000119 16 6 0.000000159 0.000000302 0.000000050 17 6 0.000000085 0.000000224 -0.000000024 18 6 -0.000000106 -0.000000312 -0.000000090 19 6 -0.000000099 -0.000001896 -0.000000670 20 6 -0.000000228 -0.000000493 -0.000000318 21 6 -0.000000108 -0.000000695 -0.000000578 22 6 -0.000000261 -0.000001012 -0.000000540 23 6 -0.000000484 -0.000001242 -0.000000740 24 6 -0.000000505 -0.000001086 -0.000001046 25 6 -0.000000451 -0.000000705 -0.000000519 26 6 0.000000073 0.000000510 0.000000236 27 6 -0.000000147 0.000000458 0.000000047 28 6 -0.000000213 0.000000605 0.000000246 29 6 -0.000000001 0.000000994 0.000000312 30 6 0.000000163 0.000001127 0.000000453 31 6 0.000000190 0.000000895 0.000000525 32 1 0.000000898 -0.000000976 0.000000273 33 1 0.000000867 0.000000221 0.000000772 34 1 -0.000000273 -0.000000077 -0.000000004 35 1 -0.000000031 0.000000904 0.000000320 36 1 0.000000013 0.000000107 0.000000035 37 1 0.000000066 -0.000000565 -0.000000186 38 1 -0.000000043 -0.000001260 -0.000000497 39 1 -0.000000540 -0.000001331 -0.000000898 40 1 -0.000000490 -0.000000640 -0.000000535 41 1 -0.000000258 0.000000195 -0.000000136 42 1 -0.000000040 0.000001142 0.000000421 43 1 0.000000224 0.000001403 0.000000714 44 1 0.000000612 0.000000440 0.000000525 45 1 0.000000435 0.000000041 0.000000396 46 1 -0.000000695 0.000000558 -0.000000303 47 1 -0.000000691 0.000000946 -0.000000132 48 1 -0.000000558 0.000000972 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000077 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= 4.23D-11 DEPred=-2.83D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00294 0.00324 0.00412 0.00665 Eigenvalues --- 0.00811 0.00962 0.01126 0.01403 0.01637 Eigenvalues --- 0.01807 0.01927 0.02049 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02273 0.02297 0.02424 Eigenvalues --- 0.02499 0.02531 0.03253 0.04667 0.04683 Eigenvalues --- 0.04951 0.05139 0.05465 0.05552 0.05596 Eigenvalues --- 0.05816 0.05967 0.06751 0.06894 0.07342 Eigenvalues --- 0.07447 0.08569 0.08607 0.09836 0.12747 Eigenvalues --- 0.15012 0.15592 0.15786 0.15845 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16085 0.16162 0.16866 0.18368 Eigenvalues --- 0.19051 0.19417 0.20820 0.22017 0.22176 Eigenvalues --- 0.22410 0.22938 0.23278 0.23425 0.23991 Eigenvalues --- 0.24442 0.24668 0.24840 0.24925 0.25011 Eigenvalues --- 0.25137 0.25341 0.25815 0.26104 0.27331 Eigenvalues --- 0.27803 0.29541 0.29809 0.30639 0.31459 Eigenvalues --- 0.32876 0.33611 0.34456 0.34507 0.34546 Eigenvalues --- 0.34659 0.34691 0.34818 0.35337 0.35419 Eigenvalues --- 0.35424 0.35467 0.35493 0.35495 0.35664 Eigenvalues --- 0.35802 0.35961 0.36014 0.36616 0.36907 Eigenvalues --- 0.40306 0.40373 0.41035 0.41966 0.42455 Eigenvalues --- 0.43003 0.44536 0.45513 0.45983 0.46745 Eigenvalues --- 0.46879 0.46962 0.47564 0.47806 0.48100 Eigenvalues --- 0.48483 0.49042 0.49319 0.51081 0.51884 Eigenvalues --- 0.52590 0.53981 0.54414 0.56537 0.59615 Eigenvalues --- 0.62995 0.68248 1.26474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-9.60204411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79753678D-03 Quartic linear search produced a step of -0.82456. Iteration 1 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 0.00000 2.55621 R4 2.53795 0.00000 -0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 -0.00000 0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 -0.00000 0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 -0.00000 0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 -0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 -0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 -0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 -0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A1 1.56489 -0.00000 -0.00000 0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 -0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 -0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 -0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 -0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 0.00000 2.12159 A11 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 0.00000 0.00000 -0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A25 1.91395 0.00000 -0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88485 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 0.00000 1.92397 A34 1.92600 0.00000 -0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 -0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 -0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 -0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 -0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 -0.00000 0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 -0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 -0.00000 0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 -0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 -0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 0.00000 2.09941 A56 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 -0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 -0.00000 0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A63 2.10857 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 -0.00000 0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 -0.00000 0.00000 2.08685 A71 2.10178 -0.00000 -0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 -0.00000 0.00000 2.06981 A73 2.07637 -0.00000 -0.00000 0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 -0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 -0.00000 0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 0.00000 2.11985 A78 2.08260 -0.00000 -0.00000 0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 -0.00000 0.00000 2.11946 A80 2.08112 0.00000 -0.00000 0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 -0.00000 0.00000 2.08273 A82 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 -0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11755 0.00000 0.00001 -0.00000 0.00000 3.11756 D3 0.00669 -0.00000 -0.00000 0.00000 0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 -0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 -0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 0.00000 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-3.14079 D119 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D120 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 0.00000 -0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D123 -0.00395 0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.685674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976552 6.695305 2 9 0 -1.994930 10.815065 2.800230 3 9 0 2.386827 9.360405 -0.036204 4 8 0 1.081052 8.426429 4.479429 5 7 0 1.111859 11.203960 5.090585 6 7 0 2.122279 10.931488 5.941095 7 7 0 2.691552 12.622706 4.552994 8 7 0 -0.489685 7.380876 6.490440 9 7 0 3.765475 4.212460 11.970507 10 6 0 3.042665 11.807040 5.579340 11 6 0 1.468287 12.209241 4.271959 12 6 0 -0.110364 10.433910 5.116128 13 6 0 -0.055271 9.193680 4.184161 14 6 0 -1.352872 8.342779 4.378978 15 6 0 -1.366028 7.118859 3.456112 16 6 0 -1.475979 7.894152 5.808422 17 6 0 -2.183960 7.277344 8.050468 18 6 0 -0.864674 7.031821 7.769172 19 6 0 2.980411 4.692537 11.260194 20 6 0 0.122896 6.437259 8.679397 21 6 0 -0.115370 6.360397 10.059265 22 6 0 0.815471 5.786768 10.908721 23 6 0 2.015183 5.282240 10.387342 24 6 0 2.268707 5.360260 9.011657 25 6 0 1.328085 5.933250 8.170917 26 6 0 0.068883 9.646685 2.734787 27 6 0 1.185283 9.289559 1.978185 28 6 0 1.299774 9.720090 0.665690 29 6 0 0.335907 10.505875 0.054371 30 6 0 -0.782582 10.869137 0.796872 31 6 0 -0.895169 10.438613 2.108435 32 1 0 3.999949 11.861962 6.080432 33 1 0 0.813871 12.605673 3.508091 34 1 0 0.898240 7.980063 5.329393 35 1 0 -2.211522 8.977194 4.142401 36 1 0 -2.733958 7.069975 8.957254 37 1 0 -1.029257 6.767100 10.479603 38 1 0 0.623758 5.734271 11.974969 39 1 0 3.197107 4.969633 8.608942 40 1 0 1.518952 5.987366 7.104988 41 1 0 1.958262 8.675601 2.423281 42 1 0 0.459448 10.823631 -0.974776 43 1 0 -1.569417 11.481994 0.371147 44 1 0 -0.941494 11.084445 4.839076 45 1 0 -0.251441 10.109598 6.148629 46 1 0 -0.485078 6.498888 3.638106 47 1 0 -2.260435 6.516991 3.635709 48 1 0 -1.365573 7.427191 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441308 3.879317 5.595373 2.844140 0.000000 6 N 5.930902 5.179768 6.185984 3.081548 1.348539 7 N 7.626726 5.320043 5.638812 4.495315 2.190268 8 N 2.553705 5.260900 7.402023 2.757637 4.374986 9 N 9.342828 12.683479 13.136328 9.004438 10.161500 10 C 7.211367 5.838221 6.160397 4.060327 2.081009 11 C 6.590728 4.012927 5.245937 3.808235 1.344537 12 C 4.083919 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842868 15 C 3.712555 3.806263 5.595063 2.957215 5.049700 16 C 1.734644 4.224957 7.157571 2.930520 4.262279 17 C 1.713058 6.333735 9.519743 4.973230 5.919598 18 C 2.540648 6.346715 8.770317 4.068561 5.337439 19 C 8.183196 11.567643 12.237237 7.970464 9.162652 20 C 3.979691 7.629874 9.467411 4.744954 6.048062 21 C 4.695276 8.721835 10.824950 6.069142 7.046558 22 C 6.069271 9.946343 11.620302 6.955152 7.955157 23 C 6.759253 10.210653 11.199101 6.757363 7.996149 24 C 6.292592 9.301362 9.893377 5.599376 7.131755 25 C 4.977814 7.982407 8.956738 4.461395 6.108648 26 C 5.260832 2.372492 3.623977 2.357390 3.010430 27 C 6.418392 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835308 3.614989 2.350868 4.945754 5.143236 30 C 6.922373 2.342254 3.607692 4.795954 4.704995 31 C 5.602069 1.352690 4.066142 3.684556 3.675206 32 H 7.998610 6.913342 6.802440 4.783937 3.123112 33 H 6.772225 3.405394 5.056479 4.298948 2.134920 34 H 4.097114 4.775388 5.736799 0.977293 3.239779 35 H 2.843511 2.286068 6.225143 3.355290 4.111253 36 H 2.447741 7.244364 10.599567 6.036985 6.843338 37 H 4.419137 8.734490 11.356807 6.573345 7.301480 38 H 6.765954 10.809618 12.669868 7.977466 8.806276 39 H 7.118197 9.739993 9.730056 5.786192 7.456134 40 H 4.921978 7.361045 7.945265 3.610311 5.606817 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112192 43 H 7.364055 2.554662 4.507654 5.765366 5.435037 44 H 4.146934 2.310668 6.149666 3.359328 2.072148 45 H 3.494184 3.840471 6.765642 2.719342 2.043446 46 H 4.204449 4.648771 5.471442 2.622214 5.176640 47 H 3.462243 4.386565 6.570007 3.939969 5.954553 48 H 4.608827 3.468113 4.877584 3.358011 5.253490 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441956 6.430454 0.000000 9 N 9.176014 11.265213 7.627344 0.000000 10 C 1.320821 1.357194 5.735724 9.952242 0.000000 11 C 2.201448 1.321481 5.662898 11.335485 2.085588 12 C 2.431634 3.599816 3.369516 10.035491 3.470106 13 C 3.293709 4.409001 2.965450 10.001891 4.286418 14 C 4.606332 5.891131 2.475606 10.044318 5.723873 15 C 5.734071 6.925275 3.169192 10.357336 6.776704 16 C 4.710676 6.426790 1.304369 8.888138 5.981748 17 C 6.028757 8.035909 2.305422 7.756030 7.344537 18 C 5.241293 7.365361 1.377538 6.858447 6.547166 19 C 8.243404 10.390262 6.482229 1.162473 9.104512 20 C 5.629735 7.866699 2.461138 5.389760 6.853463 21 C 6.546852 8.798542 3.730684 4.829848 7.727149 22 C 7.270020 9.520766 4.875019 3.508327 8.343043 23 C 7.189894 9.401039 5.085713 2.591209 8.169799 24 C 6.363047 8.532385 4.248311 3.508924 7.344439 25 C 5.530391 7.726398 2.867736 4.831032 6.645108 26 C 4.018403 4.363596 4.421631 11.335525 4.647795 27 C 4.390735 4.473070 5.177744 11.501340 4.770315 28 C 5.474842 5.047114 6.527006 12.814545 5.615780 29 C 6.166506 5.501604 7.202098 13.905514 6.288470 30 C 5.908056 5.408610 6.683597 13.778471 6.195496 31 C 4.902775 4.859084 5.358745 12.559740 5.424603 32 H 2.100200 2.150279 6.356497 9.657268 1.081898 33 H 3.230222 2.148906 6.155661 12.278863 3.145697 34 H 3.253207 5.037151 1.906146 8.155996 4.393949 35 H 5.082952 6.123600 3.320579 10.941043 6.138347 36 H 6.898662 8.925609 3.349417 7.712828 8.198748 37 H 6.918985 9.124540 4.072011 5.633688 8.123676 38 H 8.103349 10.334990 5.833620 3.490891 9.145147 39 H 6.619394 8.676164 4.888209 3.492344 7.480139 40 H 5.114977 7.205234 2.520747 5.645390 6.206280 41 H 4.182218 4.544560 4.920421 10.692762 4.576304 42 H 7.113783 6.226974 8.275438 14.906970 7.113125 43 H 6.704923 6.078234 7.445182 14.691914 6.964354 44 H 3.259531 3.955643 4.080142 10.965265 4.116267 45 H 2.520539 4.186044 2.760348 9.209024 3.749204 46 H 5.634714 6.959105 2.985587 9.629322 6.662570 47 H 6.634061 7.914754 3.468623 10.539986 7.738552 48 H 6.076974 6.932217 4.175828 11.318486 6.976713 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379726 1.552343 0.000000 14 C 4.787475 2.541663 1.563891 0.000000 15 C 5.883106 3.914322 2.559887 1.532917 0.000000 16 C 5.445127 2.965560 2.519009 1.503240 2.479220 17 C 7.206916 4.782683 4.811651 3.912250 4.669286 18 C 6.669249 4.379708 4.263926 3.667474 4.342974 19 C 10.374140 8.959119 8.918851 8.913627 9.256472 20 C 7.385889 5.359526 5.276054 4.929757 5.473955 21 C 8.379132 6.405322 6.522879 6.142224 6.763213 22 C 9.258560 7.483798 7.588474 7.339785 7.878755 23 C 9.256368 7.670942 7.620078 7.537316 7.927655 24 C 8.367434 6.824738 6.587921 6.593404 6.867900 25 C 7.389830 5.626438 5.332757 5.231841 5.558174 26 C 3.299685 2.514486 1.523586 2.534743 2.994860 27 C 3.723713 3.582587 2.532686 3.619728 3.661338 28 C 4.385139 4.722756 3.806953 4.766762 4.653962 29 C 4.687408 5.081902 4.350867 5.121834 5.093163 30 C 4.351841 4.392866 3.848359 4.420316 4.634280 31 C 3.660859 3.108402 2.562017 3.123680 3.613684 32 H 3.130573 4.456892 5.211562 6.628144 7.627437 33 H 1.081163 2.855967 3.585272 4.860605 5.904218 34 H 4.396483 2.661603 1.921875 2.470295 3.062314 35 H 4.899378 2.735879 2.167494 1.093495 2.153894 36 H 8.125448 5.740519 5.870938 4.948540 5.668879 37 H 8.624932 6.561762 6.816856 6.309130 7.040354 38 H 10.098259 8.346811 8.551332 8.271062 8.857046 39 H 8.614532 7.279935 6.928147 7.069160 7.210620 40 H 6.836691 5.136340 4.614093 4.607220 4.787242 41 H 4.017997 3.823911 2.724596 3.859939 3.813279 42 H 5.519593 6.129901 5.434732 6.172666 6.057266 43 H 4.997286 5.073673 4.697669 5.095514 5.347459 44 H 2.719160 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732484 4.175701 46 H 6.068405 4.220114 2.782950 2.168384 1.092501 47 H 6.834463 4.707091 3.511155 2.170166 1.092915 48 H 5.862933 4.236878 2.827181 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534341 1.468779 4.227287 0.000000 21 C 4.719464 3.025744 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451089 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749268 10.281204 6.755866 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122625 8.522813 7.897536 11.846702 8.739652 29 C 6.573670 8.983914 8.545678 12.898015 9.538873 30 C 5.869153 8.214590 7.958938 12.719733 9.088214 31 C 4.527861 6.852909 6.606899 11.480079 7.760467 32 H 6.767813 7.946099 7.060217 8.903373 7.156365 33 H 5.721308 7.616513 7.214024 11.287459 8.078935 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261835 4.330351 9.796808 5.699572 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825945 2.737588 2.728296 4.581547 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674486 3.407296 40 H 3.779753 4.033551 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515005 8.776600 8.662071 13.615029 9.866118 44 H 3.376874 5.133301 5.001512 9.872618 6.121874 45 H 2.554102 3.920878 3.531986 8.118961 4.475600 46 H 2.763859 4.791777 4.182560 8.565556 5.078193 47 H 2.689354 4.480410 4.393030 9.430158 5.579016 48 H 3.434340 5.703707 5.399247 10.233835 6.521414 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030045 9.070256 9.022088 7.912760 6.702738 27 C 8.693420 9.600040 9.352073 8.129141 7.045220 28 C 10.076181 10.982953 10.710595 9.465840 8.406509 29 C 10.839122 11.845542 11.699429 10.509332 9.368652 30 C 10.323073 11.429511 11.446310 10.350883 9.121098 31 C 8.969707 10.100049 10.178342 9.135331 7.873680 32 H 7.939407 8.388161 8.110580 7.339033 6.830710 33 H 9.098618 10.063140 10.119284 9.214217 8.156444 34 H 5.101217 5.995523 5.840262 4.722353 3.528239 35 H 6.800792 8.069981 8.397441 7.540843 6.166308 36 H 2.928299 4.248917 5.272143 5.287036 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244294 9.036261 8.657044 7.382044 6.399448 42 H 11.916415 12.911787 12.736760 11.526087 10.407404 43 H 11.054621 12.213261 12.313020 11.263447 10.001024 44 H 7.088688 8.245780 8.555161 7.777025 6.541174 45 H 5.419235 6.517947 6.812317 6.091329 4.901676 46 H 6.433284 7.420268 7.299570 6.144498 4.914659 47 H 6.774061 7.930392 8.086413 7.124042 5.812602 48 H 7.826013 8.928278 8.927706 7.816109 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617301 5.600718 6.418566 7.181754 7.195436 33 H 3.147795 3.670854 4.079452 4.070108 3.593734 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762217 4.039763 4.996860 5.053538 4.100473 36 H 7.294824 8.306288 9.593964 10.024511 9.210501 37 H 8.335472 9.140082 10.509873 11.159193 10.518689 38 H 10.049669 10.625022 12.010144 12.843354 12.381215 39 H 8.134267 8.165546 9.447856 10.583815 10.567427 40 H 5.881494 6.107367 7.446196 8.457407 8.301872 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991178 4.929696 4.985971 4.051052 45 H 3.459944 4.486563 5.711445 6.135307 5.431419 46 H 3.321368 3.651478 4.732558 5.438118 5.221130 47 H 4.004044 4.723081 5.635241 5.956356 5.402242 48 H 2.662848 3.187448 3.923812 4.232235 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462575 0.000000 33 H 3.094512 4.161867 0.000000 34 H 4.431180 5.025316 4.971974 0.000000 35 H 2.829408 7.117600 4.766677 3.474743 0.000000 36 H 7.850809 8.751271 8.539580 5.213684 5.205117 37 H 9.141906 8.402573 9.278364 5.631269 6.814866 38 H 11.035691 9.148379 10.905977 7.020158 8.938931 39 H 9.429373 7.385264 9.487234 5.010282 8.078602 40 H 7.113869 6.458788 7.565500 2.740231 5.624272 41 H 3.368889 5.262712 4.234609 3.170632 4.520336 42 H 3.389604 7.961736 4.837084 6.929716 6.060438 43 H 2.135748 7.984870 4.096722 6.552637 4.572600 44 H 2.806359 5.153965 2.677118 3.641733 2.557115 45 H 4.104364 4.598885 3.786518 2.554962 3.024766 46 H 4.246116 7.405605 6.244757 2.639678 3.062175 47 H 4.424436 8.587071 6.822000 3.871224 2.512314 48 H 3.062604 7.870482 5.725152 3.737166 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301611 4.959074 4.305455 0.000000 40 H 4.763421 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801817 10.083010 7.316512 5.416455 42 H 11.087516 12.242323 13.914902 11.559054 9.476001 43 H 9.723338 11.167044 13.133736 11.532210 9.223534 44 H 6.023976 7.103711 9.055129 8.290407 6.096587 45 H 4.826031 5.525814 7.338645 6.660696 4.587125 46 H 5.803183 6.868343 8.444965 6.372309 4.036962 47 H 5.371113 6.958249 8.858582 7.544013 5.157535 48 H 6.700437 8.105761 9.917397 8.081597 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477409 5.985945 4.529318 0.000000 45 H 4.562604 7.194311 6.082748 1.772407 0.000000 46 H 3.490529 6.393295 6.056415 4.762140 4.403923 47 H 4.891522 6.870334 5.982150 4.904012 4.822618 48 H 3.550585 5.129143 4.542114 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612385863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-54441.chk" B after Tr= -0.000027 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000016 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 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 -0.000000116 0.000000532 0.000000157 2 9 0.000000307 0.000001041 0.000000627 3 9 -0.000000309 0.000000504 -0.000000042 4 8 -0.000000100 -0.000000029 -0.000000074 5 7 0.000000705 -0.000000007 0.000000514 6 7 0.000000525 -0.000000446 0.000000222 7 7 0.000000968 -0.000000316 0.000000453 8 7 -0.000000235 0.000000033 -0.000000013 9 7 -0.000000482 -0.000002002 -0.000001139 10 6 0.000000789 -0.000000797 0.000000459 11 6 0.000000710 -0.000000257 0.000000514 12 6 0.000000475 0.000000165 0.000000371 13 6 0.000000000 0.000000344 0.000000128 14 6 -0.000000076 0.000000637 0.000000099 15 6 -0.000000584 0.000000723 -0.000000128 16 6 -0.000000039 0.000000319 0.000000096 17 6 0.000000048 0.000000182 0.000000083 18 6 -0.000000106 -0.000000172 -0.000000267 19 6 -0.000000168 -0.000001847 -0.000000727 20 6 -0.000000221 -0.000000517 -0.000000364 21 6 -0.000000142 -0.000000773 -0.000000451 22 6 -0.000000334 -0.000001005 -0.000000499 23 6 -0.000000365 -0.000001288 -0.000000809 24 6 -0.000000448 -0.000001106 -0.000000944 25 6 -0.000000438 -0.000000619 -0.000000552 26 6 0.000000052 0.000000551 0.000000217 27 6 -0.000000185 0.000000414 0.000000086 28 6 -0.000000149 0.000000624 0.000000139 29 6 -0.000000025 0.000000986 0.000000346 30 6 0.000000135 0.000001121 0.000000532 31 6 0.000000187 0.000000918 0.000000506 32 1 0.000000899 -0.000000987 0.000000273 33 1 0.000000830 0.000000262 0.000000692 34 1 -0.000000161 -0.000000047 -0.000000188 35 1 0.000000006 0.000000922 0.000000347 36 1 -0.000000033 0.000000138 0.000000019 37 1 0.000000052 -0.000000595 -0.000000189 38 1 -0.000000062 -0.000001262 -0.000000495 39 1 -0.000000542 -0.000001301 -0.000000918 40 1 -0.000000467 -0.000000623 -0.000000541 41 1 -0.000000245 0.000000163 -0.000000128 42 1 -0.000000039 0.000001148 0.000000408 43 1 0.000000248 0.000001401 0.000000711 44 1 0.000000599 0.000000447 0.000000612 45 1 0.000000449 -0.000000054 0.000000317 46 1 -0.000000683 0.000000550 -0.000000302 47 1 -0.000000670 0.000000959 -0.000000116 48 1 -0.000000563 0.000000966 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000038 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= -3.64D-11 DEPred=-2.69D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00299 0.00323 0.00413 0.00672 Eigenvalues --- 0.00808 0.00956 0.01123 0.01403 0.01636 Eigenvalues --- 0.01807 0.01928 0.02051 0.02075 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02272 0.02297 0.02421 Eigenvalues --- 0.02499 0.02533 0.03250 0.04662 0.04684 Eigenvalues --- 0.04925 0.05130 0.05466 0.05554 0.05595 Eigenvalues --- 0.05807 0.05950 0.06752 0.06885 0.07330 Eigenvalues --- 0.07445 0.08560 0.08610 0.09823 0.12759 Eigenvalues --- 0.15051 0.15595 0.15778 0.15847 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16085 0.16165 0.16885 0.18311 Eigenvalues --- 0.19036 0.19432 0.20761 0.22013 0.22126 Eigenvalues --- 0.22400 0.22936 0.23273 0.23411 0.23995 Eigenvalues --- 0.24430 0.24678 0.24841 0.24928 0.25009 Eigenvalues --- 0.25136 0.25336 0.25816 0.26094 0.27364 Eigenvalues --- 0.27805 0.29546 0.29819 0.30654 0.31464 Eigenvalues --- 0.32873 0.33613 0.34454 0.34507 0.34544 Eigenvalues --- 0.34645 0.34691 0.34818 0.35336 0.35419 Eigenvalues --- 0.35423 0.35469 0.35493 0.35495 0.35664 Eigenvalues --- 0.35795 0.35963 0.36020 0.36622 0.36905 Eigenvalues --- 0.40295 0.40359 0.41034 0.41961 0.42452 Eigenvalues --- 0.43003 0.44541 0.45514 0.45985 0.46750 Eigenvalues --- 0.46873 0.46961 0.47574 0.47804 0.48101 Eigenvalues --- 0.48486 0.49059 0.49322 0.51081 0.51847 Eigenvalues --- 0.52536 0.53973 0.54394 0.56550 0.59616 Eigenvalues --- 0.63042 0.68230 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.88174720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78750406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -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 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.702019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976532 6.695299 2 9 0 -1.994933 10.815070 2.800230 3 9 0 2.386818 9.360404 -0.036209 4 8 0 1.081046 8.426428 4.479424 5 7 0 1.111865 11.203947 5.090593 6 7 0 2.122266 10.931477 5.941126 7 7 0 2.691584 12.622667 4.553008 8 7 0 -0.489686 7.380881 6.490438 9 7 0 3.765490 4.212492 11.970509 10 6 0 3.042668 11.807014 5.579374 11 6 0 1.468319 12.209211 4.271957 12 6 0 -0.110365 10.433910 5.116126 13 6 0 -0.055276 9.193680 4.184158 14 6 0 -1.352878 8.342782 4.378976 15 6 0 -1.366043 7.118865 3.456105 16 6 0 -1.475983 7.894149 5.808419 17 6 0 -2.183964 7.277329 8.050461 18 6 0 -0.864676 7.031818 7.769168 19 6 0 2.980423 4.692563 11.260196 20 6 0 0.122898 6.437263 8.679394 21 6 0 -0.115374 6.360389 10.059261 22 6 0 0.815470 5.786767 10.908717 23 6 0 2.015192 5.282258 10.387342 24 6 0 2.268721 5.360290 9.011659 25 6 0 1.328096 5.933274 8.170917 26 6 0 0.068878 9.646686 2.734784 27 6 0 1.185276 9.289557 1.978180 28 6 0 1.299766 9.720090 0.665686 29 6 0 0.335901 10.505879 0.054369 30 6 0 -0.782586 10.869142 0.796872 31 6 0 -0.895174 10.438617 2.108434 32 1 0 3.999944 11.861934 6.080483 33 1 0 0.813922 12.605637 3.508070 34 1 0 0.898236 7.980065 5.329390 35 1 0 -2.211527 8.977201 4.142405 36 1 0 -2.733963 7.069954 8.957246 37 1 0 -1.029269 6.767077 10.479596 38 1 0 0.623752 5.734261 11.974965 39 1 0 3.197129 4.969678 8.608946 40 1 0 1.518968 5.987398 7.104990 41 1 0 1.958254 8.675597 2.423275 42 1 0 0.459442 10.823636 -0.974778 43 1 0 -1.569420 11.482002 0.371149 44 1 0 -0.941488 11.084453 4.839070 45 1 0 -0.251452 10.109597 6.148625 46 1 0 -0.485094 6.498891 3.638093 47 1 0 -2.260451 6.516999 3.635706 48 1 0 -1.365594 7.427201 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916186 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792525 0.000000 5 N 5.441318 3.879327 5.595379 2.844133 0.000000 6 N 5.930897 5.179779 6.186016 3.081556 1.348539 7 N 7.626737 5.320064 5.638808 4.495294 2.190268 8 N 2.553705 5.260899 7.402021 2.757634 4.374971 9 N 9.342829 12.683475 13.136325 9.004435 10.161468 10 C 7.211366 5.838238 6.160424 4.060322 2.081009 11 C 6.590746 4.012945 5.245917 3.808211 1.344537 12 C 4.083933 3.010025 5.825367 2.419677 1.444803 13 C 4.031227 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712545 3.806259 5.595063 2.957220 5.049701 16 C 1.734644 4.224959 7.157570 2.930520 4.262276 17 C 1.713058 6.333740 9.519742 4.973231 5.919598 18 C 2.540648 6.346717 8.770316 4.068560 5.337428 19 C 8.183197 11.567639 12.237233 7.970461 9.162622 20 C 3.979691 7.629874 9.467409 4.744952 6.048044 21 C 4.695275 8.721838 10.824951 6.069144 7.046548 22 C 6.069271 9.946344 11.620303 6.955152 7.955141 23 C 6.759253 10.210649 11.199098 6.757360 7.996121 24 C 6.292593 9.301355 9.893370 5.599368 7.131718 25 C 4.977814 7.982401 8.956731 4.461386 6.108613 26 C 5.260836 2.372492 3.623977 2.357389 3.010435 27 C 6.418394 3.621696 2.346591 2.648033 3.654776 28 C 7.588154 4.075574 1.343024 4.033113 4.670860 29 C 7.835312 3.614989 2.350868 4.945753 5.143245 30 C 6.922379 2.342254 3.607692 4.795954 4.705005 31 C 5.602076 1.352690 4.066142 3.684555 3.675215 32 H 7.998603 6.913359 6.802482 4.783937 3.123112 33 H 6.772254 3.405413 5.056428 4.298916 2.134920 34 H 4.097115 4.775388 5.736800 0.977293 3.239766 35 H 2.843511 2.286068 6.225146 3.355290 4.111252 36 H 2.447740 7.244371 10.599566 6.036986 6.843340 37 H 4.419136 8.734496 11.356811 6.573351 7.301482 38 H 6.765953 10.809620 12.669871 7.977469 8.806265 39 H 7.118198 9.739984 9.730045 5.786180 7.456088 40 H 4.921979 7.361037 7.945254 3.610296 5.606774 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869011 4.502745 2.595523 5.990102 6.112202 43 H 7.364062 2.554662 4.507654 5.765365 5.435049 44 H 4.146960 2.310667 6.149660 3.359328 2.072149 45 H 3.494192 3.840465 6.765644 2.719346 2.043445 46 H 4.204441 4.648766 5.471438 2.622219 5.176638 47 H 3.462227 4.386562 6.570009 3.939972 5.954552 48 H 4.608818 3.468106 4.877588 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441934 6.430430 0.000000 9 N 9.175969 11.265151 7.627345 0.000000 10 C 1.320821 1.357194 5.735697 9.952178 0.000000 11 C 2.201448 1.321481 5.662880 11.335440 2.085588 12 C 2.431634 3.599816 3.369511 10.035480 3.470106 13 C 3.293716 4.408996 2.965448 10.001887 4.286421 14 C 4.606331 5.891127 2.475607 10.044320 5.723871 15 C 5.734078 6.925270 3.169201 10.357351 6.776707 16 C 4.710666 6.426784 1.304369 8.888139 5.981738 17 C 6.028741 8.035906 2.305422 7.756030 7.344522 18 C 5.241269 7.365341 1.377538 6.858448 6.547139 19 C 8.243361 10.390204 6.482229 1.162473 9.104451 20 C 5.629702 7.866665 2.461138 5.389761 6.853423 21 C 6.546825 8.798520 3.730685 4.829849 7.727117 22 C 7.269988 9.520733 4.875020 3.508328 8.343002 23 C 7.189852 9.400986 5.085714 2.591209 8.169743 24 C 6.362998 8.532320 4.248311 3.508925 7.344373 25 C 5.530345 7.726341 2.867736 4.831033 6.645049 26 C 4.018423 4.363598 4.421629 11.335521 4.647811 27 C 4.390762 4.473066 5.177742 11.501336 4.770335 28 C 5.474872 5.047116 6.527004 12.814541 5.615807 29 C 6.166534 5.501617 7.202097 13.905510 6.288500 30 C 5.908079 5.408628 6.683596 13.778467 6.195523 31 C 4.902793 4.859099 5.358744 12.559735 5.424623 32 H 2.100201 2.150279 6.356467 9.657190 1.081898 33 H 3.230222 2.148906 6.155648 12.278824 3.145697 34 H 3.253200 5.037124 1.906143 8.155993 4.393931 35 H 5.082948 6.123603 3.320578 10.941042 6.138347 36 H 6.898645 8.925609 3.349417 7.712829 8.198733 37 H 6.918968 9.124534 4.072012 5.633688 8.123658 38 H 8.103321 10.334965 5.833621 3.490891 9.145112 39 H 6.619339 8.676085 4.888208 3.492345 7.480062 40 H 5.114926 7.205167 2.520746 5.645390 6.206214 41 H 4.182245 4.544545 4.920419 10.692759 4.576318 42 H 7.113813 6.226988 8.275437 14.906966 7.113157 43 H 6.704944 6.078258 7.445182 14.691910 6.964382 44 H 3.259527 3.955647 4.080145 10.965259 4.116266 45 H 2.520532 4.186045 2.760341 9.209017 3.749200 46 H 5.634723 6.959093 2.985599 9.629343 6.662571 47 H 6.634063 7.914750 3.468631 10.540003 7.738552 48 H 6.076988 6.932217 4.175836 11.318503 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206922 4.782691 4.811654 3.912250 4.669284 18 C 6.669238 4.379708 4.263926 3.667475 4.342978 19 C 10.374099 8.959109 8.918847 8.913629 9.256487 20 C 7.385868 5.359522 5.276052 4.929758 5.473963 21 C 8.379122 6.405324 6.522881 6.142226 6.763218 22 C 9.258541 7.483797 7.588475 7.339787 7.878763 23 C 9.256331 7.670933 7.620075 7.537318 7.927667 24 C 8.367385 6.824723 6.587913 6.593405 6.867916 25 C 7.389786 5.626424 5.332749 5.231842 5.558189 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661338 28 C 4.385125 4.722756 3.806953 4.766762 4.653961 29 C 4.687404 5.081901 4.350867 5.121835 5.093161 30 C 4.351847 4.392865 3.848358 4.420317 4.634277 31 C 3.660865 3.108401 2.562017 3.123681 3.613681 32 H 3.130574 4.456891 5.211568 6.628142 7.627442 33 H 1.081163 2.855968 3.585256 4.860601 5.904204 34 H 4.396457 2.661600 1.921874 2.470296 3.062322 35 H 4.899382 2.735876 2.167493 1.093495 2.153894 36 H 8.125458 5.740529 5.870941 4.948540 5.668875 37 H 8.624938 6.561773 6.816862 6.309131 7.040355 38 H 10.098247 8.346814 8.551335 8.271064 8.857053 39 H 8.614470 7.279914 6.928137 7.069161 7.210639 40 H 6.836636 5.136319 4.614081 4.607221 4.787261 41 H 4.017970 3.823911 2.724596 3.859939 3.813280 42 H 5.519590 6.129900 5.434732 6.172667 6.057264 43 H 4.997299 5.073672 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810283 4.221223 45 H 3.299678 1.091393 2.176355 2.732478 4.175698 46 H 6.068390 4.220115 2.782951 2.168384 1.092501 47 H 6.834458 4.707091 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158040 3.762388 2.485247 3.716610 1.401804 26 C 3.860727 6.240639 5.749267 10.281200 6.755864 27 C 4.868284 7.230037 6.544862 10.512408 7.360061 28 C 6.122625 8.522814 7.897536 11.846699 8.739650 29 C 6.573671 8.983916 8.545678 12.898012 9.538872 30 C 5.869155 8.214593 7.958939 12.719730 9.088213 31 C 4.527863 6.852913 6.606899 11.480076 7.760466 32 H 6.767799 7.946076 7.060184 8.903298 7.156317 33 H 5.721310 7.616529 7.214021 11.287424 8.078920 34 H 2.423585 4.171093 3.155874 7.093492 3.768808 35 H 2.118874 4.261834 4.330350 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825945 2.737585 2.728296 4.581547 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183322 5.881609 4.632052 2.674487 3.407296 40 H 3.779753 4.033552 2.685834 4.591099 2.151776 41 H 4.885063 7.125893 6.264943 9.746823 6.893308 42 H 7.638031 10.050812 9.622253 13.915458 10.609268 43 H 6.515007 8.776604 8.662072 13.615025 9.866118 44 H 3.376886 5.133320 5.001522 9.872614 6.121877 45 H 2.554100 3.920883 3.531986 8.118955 4.475597 46 H 2.763860 4.791776 4.182568 8.565576 5.078206 47 H 2.689352 4.480404 4.393033 9.430174 5.579024 48 H 3.434340 5.703704 5.399252 10.233850 6.521423 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030047 9.070257 9.022084 7.912753 6.702731 27 C 8.693422 9.600041 9.352069 8.129133 7.045213 28 C 10.076183 10.982953 10.710591 9.465833 8.406502 29 C 10.839124 11.845543 11.699425 10.509325 9.368646 30 C 10.323075 11.429512 11.446307 10.350877 9.121092 31 C 8.969709 10.100049 10.178339 9.135324 7.873674 32 H 7.939364 8.388108 8.110511 7.338957 6.830643 33 H 9.098617 10.063129 10.119254 9.214173 8.156406 34 H 5.101219 5.995523 5.840259 4.722346 3.528230 35 H 6.800790 8.069979 8.397439 7.540842 6.166307 36 H 2.928297 4.248915 5.272143 5.287037 4.290767 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244295 9.036262 8.657040 7.382036 6.399440 42 H 11.916417 12.911787 12.736757 11.526081 10.407398 43 H 11.054623 12.213262 12.313017 11.263441 10.001019 44 H 7.088698 8.245786 8.555158 7.777016 6.541167 45 H 5.419239 6.517949 6.812311 6.091317 4.901664 46 H 6.433294 7.420281 7.299588 6.144519 4.914680 47 H 6.774064 7.930399 8.086427 7.124061 5.812620 48 H 7.826019 8.928286 8.927719 7.816125 6.534657 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617322 5.600747 6.418604 7.181793 7.195469 33 H 3.147770 3.670811 4.079408 4.070079 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039765 4.996863 5.053542 4.100476 36 H 7.294827 8.306289 9.593965 10.024514 9.210506 37 H 8.335478 9.140087 10.509878 11.159198 10.518695 38 H 10.049672 10.625024 12.010146 12.843357 12.381218 39 H 8.134257 8.165535 9.447845 10.583805 10.567417 40 H 5.881484 6.107355 7.446185 8.457398 8.301863 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741538 3.991173 4.929689 4.985964 4.051046 45 H 3.459944 4.486565 5.711446 6.135306 5.431416 46 H 3.321364 3.651474 4.732552 5.438112 5.221124 47 H 4.004044 4.723082 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923814 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462599 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025300 4.971945 0.000000 35 H 2.829410 7.117598 4.766684 3.474743 0.000000 36 H 7.850813 8.751248 8.539602 5.213685 5.205116 37 H 9.141912 8.402544 9.278379 5.631273 6.814865 38 H 11.035694 9.148331 10.905975 7.020160 8.938930 39 H 9.429363 7.385176 9.487175 5.010272 8.078601 40 H 7.113860 6.458717 7.565449 2.740216 5.624271 41 H 3.368889 5.262738 4.234559 3.170632 4.520337 42 H 3.389604 7.961779 4.837056 6.929716 6.060442 43 H 2.135748 7.984903 4.096725 6.552637 4.572604 44 H 2.806354 5.153963 2.677131 3.641733 2.557118 45 H 4.104361 4.598879 3.786525 2.554963 3.024754 46 H 4.246111 7.405610 6.244734 2.639689 3.062175 47 H 4.424435 8.587072 6.821992 3.871231 2.512315 48 H 3.062601 7.870497 5.725135 3.737177 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305485 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301613 4.959075 4.305455 0.000000 40 H 4.763423 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801821 10.083012 7.316500 5.416442 42 H 11.087518 12.242329 13.914904 11.559044 9.475992 43 H 9.723343 11.167050 13.133738 11.532201 9.223526 44 H 6.023997 7.103730 9.055138 8.290391 6.096573 45 H 4.826038 5.525826 7.338650 6.660680 4.587106 46 H 5.803181 6.868349 8.444977 6.372334 4.036987 47 H 5.371105 6.958246 8.858586 7.544037 5.157559 48 H 6.700433 8.105762 9.917404 8.081617 5.697164 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985938 4.529312 0.000000 45 H 4.562608 7.194310 6.082744 1.772408 0.000000 46 H 3.490527 6.393289 6.056408 4.762144 4.403925 47 H 4.891524 6.870334 5.982149 4.904017 4.822614 48 H 3.550591 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616974325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000009 -0.000005 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 2211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000000576 0.000000257 2 9 0.000000293 0.000001064 0.000000643 3 9 -0.000000324 0.000000506 -0.000000027 4 8 -0.000000110 0.000000027 -0.000000144 5 7 0.000000442 -0.000000201 0.000000361 6 7 0.000000788 -0.000000633 0.000000430 7 7 0.000000810 -0.000000541 0.000000652 8 7 -0.000000161 -0.000000050 -0.000000239 9 7 -0.000000456 -0.000002034 -0.000001113 10 6 0.000000846 -0.000000513 0.000000132 11 6 0.000001008 0.000000155 0.000000567 12 6 0.000000366 0.000000098 0.000000327 13 6 0.000000135 0.000000301 0.000000189 14 6 -0.000000196 0.000000498 0.000000150 15 6 -0.000000546 0.000000826 -0.000000099 16 6 -0.000000192 0.000000516 -0.000000003 17 6 -0.000000114 0.000000203 -0.000000046 18 6 -0.000000213 -0.000000137 -0.000000009 19 6 -0.000000425 -0.000001675 -0.000000980 20 6 -0.000000197 -0.000000529 -0.000000337 21 6 -0.000000085 -0.000000723 -0.000000342 22 6 -0.000000093 -0.000001144 -0.000000560 23 6 -0.000000375 -0.000001305 -0.000000725 24 6 -0.000000442 -0.000001131 -0.000000718 25 6 -0.000000329 -0.000000767 -0.000000561 26 6 0.000000009 0.000000561 0.000000233 27 6 -0.000000080 0.000000428 -0.000000003 28 6 -0.000000171 0.000000657 0.000000122 29 6 -0.000000012 0.000000975 0.000000383 30 6 0.000000162 0.000001123 0.000000503 31 6 0.000000114 0.000000936 0.000000414 32 1 0.000000823 -0.000001045 0.000000245 33 1 0.000000794 0.000000222 0.000000735 34 1 -0.000000169 -0.000000147 -0.000000088 35 1 0.000000012 0.000000873 0.000000317 36 1 -0.000000011 0.000000103 0.000000016 37 1 0.000000043 -0.000000566 -0.000000192 38 1 -0.000000064 -0.000001249 -0.000000550 39 1 -0.000000593 -0.000001288 -0.000000906 40 1 -0.000000475 -0.000000596 -0.000000592 41 1 -0.000000250 0.000000162 -0.000000112 42 1 -0.000000037 0.000001136 0.000000416 43 1 0.000000244 0.000001386 0.000000722 44 1 0.000000545 0.000000423 0.000000599 45 1 0.000000468 0.000000053 0.000000390 46 1 -0.000000639 0.000000520 -0.000000291 47 1 -0.000000648 0.000000973 -0.000000126 48 1 -0.000000552 0.000000972 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000595 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 0.000000043 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 5.05D-11 DEPred=-8.70D-12 R=-5.80D+00 Trust test=-5.80D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00176 0.00291 0.00324 0.00411 0.00665 Eigenvalues --- 0.00816 0.00963 0.01130 0.01402 0.01636 Eigenvalues --- 0.01807 0.01927 0.02050 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02272 0.02297 0.02423 Eigenvalues --- 0.02498 0.02533 0.03254 0.04664 0.04685 Eigenvalues --- 0.04951 0.05134 0.05465 0.05552 0.05596 Eigenvalues --- 0.05814 0.05977 0.06752 0.06890 0.07335 Eigenvalues --- 0.07446 0.08571 0.08609 0.09843 0.12748 Eigenvalues --- 0.15035 0.15591 0.15783 0.15845 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16085 0.16165 0.16877 0.18409 Eigenvalues --- 0.19019 0.19404 0.20777 0.22019 0.22171 Eigenvalues --- 0.22435 0.22936 0.23265 0.23411 0.23995 Eigenvalues --- 0.24436 0.24675 0.24839 0.24929 0.25008 Eigenvalues --- 0.25136 0.25337 0.25815 0.26111 0.27328 Eigenvalues --- 0.27802 0.29544 0.29807 0.30635 0.31463 Eigenvalues --- 0.32861 0.33624 0.34452 0.34507 0.34540 Eigenvalues --- 0.34652 0.34691 0.34820 0.35336 0.35419 Eigenvalues --- 0.35423 0.35469 0.35492 0.35496 0.35664 Eigenvalues --- 0.35796 0.35964 0.36028 0.36627 0.36906 Eigenvalues --- 0.40309 0.40362 0.41037 0.41961 0.42456 Eigenvalues --- 0.42994 0.44571 0.45512 0.46003 0.46764 Eigenvalues --- 0.46856 0.46960 0.47572 0.47795 0.48101 Eigenvalues --- 0.48477 0.49034 0.49339 0.51131 0.51857 Eigenvalues --- 0.52566 0.53979 0.54396 0.56543 0.59583 Eigenvalues --- 0.63007 0.68222 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.17678577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76302164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 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D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.479780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964474 7.976564 6.695309 2 9 0 -1.994932 10.815058 2.800227 3 9 0 2.386834 9.360414 -0.036202 4 8 0 1.081055 8.426430 4.479429 5 7 0 1.111853 11.203962 5.090584 6 7 0 2.122277 10.931493 5.941091 7 7 0 2.691537 12.622720 4.552996 8 7 0 -0.489683 7.380871 6.490439 9 7 0 3.765468 4.212442 11.970506 10 6 0 3.042656 11.807053 5.579338 11 6 0 1.468274 12.209249 4.271961 12 6 0 -0.110365 10.433907 5.116128 13 6 0 -0.055269 9.193677 4.184160 14 6 0 -1.352869 8.342775 4.378976 15 6 0 -1.366024 7.118853 3.456111 16 6 0 -1.475976 7.894151 5.808421 17 6 0 -2.183954 7.277358 8.050472 18 6 0 -0.864671 7.031824 7.769173 19 6 0 2.980405 4.692523 11.260194 20 6 0 0.122898 6.437259 8.679398 21 6 0 -0.115362 6.360410 10.059268 22 6 0 0.815477 5.786778 10.908723 23 6 0 2.015180 5.282231 10.387342 24 6 0 2.268698 5.360238 9.011655 25 6 0 1.328079 5.933233 8.170915 26 6 0 0.068885 9.646684 2.734786 27 6 0 1.185287 9.289562 1.978185 28 6 0 1.299778 9.720095 0.665691 29 6 0 0.335910 10.505877 0.054371 30 6 0 -0.782581 10.869135 0.796871 31 6 0 -0.895169 10.438610 2.108433 32 1 0 3.999941 11.861978 6.080428 33 1 0 0.813854 12.605680 3.508096 34 1 0 0.898243 7.980062 5.329391 35 1 0 -2.211519 8.977189 4.142398 36 1 0 -2.733951 7.069997 8.957261 37 1 0 -1.029243 6.767128 10.479607 38 1 0 0.623768 5.734291 11.974973 39 1 0 3.197092 4.969596 8.608938 40 1 0 1.518941 5.987338 7.104985 41 1 0 1.958268 8.675606 2.423282 42 1 0 0.459451 10.823634 -0.974776 43 1 0 -1.569418 11.481990 0.371146 44 1 0 -0.941499 11.084439 4.839078 45 1 0 -0.251440 10.109593 6.148628 46 1 0 -0.485073 6.498884 3.638106 47 1 0 -2.260430 6.516985 3.635710 48 1 0 -1.365569 7.427184 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916170 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441295 3.879316 5.595371 2.844143 0.000000 6 N 5.930892 5.179767 6.185977 3.081549 1.348539 7 N 7.626712 5.320040 5.638814 4.495322 2.190268 8 N 2.553706 5.260901 7.402025 2.757639 4.374990 9 N 9.342828 12.683484 13.136335 9.004444 10.161513 10 C 7.211356 5.838219 6.160392 4.060332 2.081009 11 C 6.590712 4.012924 5.245940 3.808241 1.344537 12 C 4.083906 3.010027 5.825367 2.419677 1.444803 13 C 4.031217 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712561 3.806263 5.595068 2.957216 5.049702 16 C 1.734644 4.224955 7.157573 2.930520 4.262277 17 C 1.713058 6.333729 9.519744 4.973228 5.919586 18 C 2.540648 6.346713 8.770319 4.068561 5.337436 19 C 8.183196 11.567647 12.237242 7.970469 9.162664 20 C 3.979691 7.629874 9.467414 4.744956 6.048064 21 C 4.695276 8.721832 10.824949 6.069140 7.046551 22 C 6.069271 9.946341 11.620302 6.955151 7.955154 23 C 6.759253 10.210655 11.199106 6.757367 7.996158 24 C 6.292592 9.301368 9.893386 5.599384 7.131775 25 C 4.977813 7.982412 8.956746 4.461404 6.108664 26 C 5.260828 2.372493 3.623977 2.357390 3.010429 27 C 6.418391 3.621696 2.346591 2.648034 3.654771 28 C 7.588151 4.075574 1.343024 4.033114 4.670852 29 C 7.835306 3.614989 2.350868 4.945754 5.143234 30 C 6.922369 2.342254 3.607692 4.795954 4.704993 31 C 5.602064 1.352690 4.066142 3.684556 3.675204 32 H 7.998600 6.913339 6.802434 4.783941 3.123112 33 H 6.772208 3.405390 5.056488 4.298955 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239783 35 H 2.843509 2.286066 6.225144 3.355290 4.111251 36 H 2.447741 7.244357 10.599568 6.036983 6.843323 37 H 4.419137 8.734482 11.356802 6.573338 7.301463 38 H 6.765954 10.809614 12.669866 7.977463 8.806268 39 H 7.118197 9.740003 9.730070 5.786204 7.456163 40 H 4.921977 7.361054 7.945277 3.610327 5.606844 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869006 4.502745 2.595522 5.990102 6.112190 43 H 7.364050 2.554662 4.507654 5.765366 5.435035 44 H 4.146916 2.310671 6.149668 3.359328 2.072148 45 H 3.494171 3.840473 6.765640 2.719340 2.043446 46 H 4.204456 4.648771 5.471448 2.622215 5.176642 47 H 3.462253 4.386565 6.570014 3.939970 5.954553 48 H 4.608832 3.468114 4.877591 3.358012 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441963 6.430461 0.000000 9 N 9.176032 11.265237 7.627345 0.000000 10 C 1.320821 1.357194 5.735731 9.952266 0.000000 11 C 2.201448 1.321481 5.662903 11.335502 2.085588 12 C 2.431635 3.599816 3.369517 10.035498 3.470107 13 C 3.293708 4.409004 2.965452 10.001896 4.286420 14 C 4.606333 5.891132 2.475606 10.044319 5.723874 15 C 5.734072 6.925280 3.169191 10.357333 6.776708 16 C 4.710677 6.426790 1.304369 8.888138 5.981749 17 C 6.028749 8.035897 2.305422 7.756030 7.344528 18 C 5.241293 7.365360 1.377538 6.858447 6.547167 19 C 8.243421 10.390283 6.482229 1.162473 9.104534 20 C 5.629741 7.866704 2.461138 5.389760 6.853470 21 C 6.546847 8.798536 3.730684 4.829848 7.727145 22 C 7.270020 9.520766 4.875019 3.508327 8.343044 23 C 7.189908 9.401055 5.085714 2.591209 8.169817 24 C 6.363072 8.532414 4.248312 3.508925 7.344470 25 C 5.530413 7.726422 2.867737 4.831033 6.645134 26 C 4.018401 4.363597 4.421633 11.335530 4.647794 27 C 4.390730 4.473073 5.177747 11.501346 4.770313 28 C 5.474837 5.047114 6.527008 12.814551 5.615777 29 C 6.166501 5.501603 7.202100 13.905520 6.288466 30 C 5.908053 5.408607 6.683598 13.778477 6.195492 31 C 4.902773 4.859082 5.358746 12.559745 5.424600 32 H 2.100200 2.150279 6.356505 9.657298 1.081898 33 H 3.230222 2.148906 6.155664 12.278878 3.145697 34 H 3.253211 5.037159 1.906148 8.156000 4.393955 35 H 5.082951 6.123598 3.320579 10.941045 6.138346 36 H 6.898651 8.925593 3.349417 7.712827 8.198735 37 H 6.918969 9.124521 4.072010 5.633689 8.123659 38 H 8.103343 10.334983 5.833620 3.490891 9.145141 39 H 6.619430 8.676207 4.888210 3.492345 7.480184 40 H 5.115010 7.205271 2.520748 5.645390 6.206318 41 H 4.182213 4.544565 4.920424 10.692769 4.576303 42 H 7.113778 6.226972 8.275439 14.906976 7.113119 43 H 6.704920 6.078229 7.445183 14.691919 6.964349 44 H 3.259532 3.955642 4.080140 10.965270 4.116266 45 H 2.520540 4.186044 2.760347 9.209028 3.749204 46 H 5.634717 6.959112 2.985586 9.629320 6.662576 47 H 6.634062 7.914758 3.468619 10.539981 7.738555 48 H 6.076975 6.932223 4.175827 11.318485 6.976716 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379728 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883110 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206903 4.782671 4.811647 3.912250 4.669292 18 C 6.669246 4.379702 4.263925 3.667474 4.342975 19 C 10.374156 8.959124 8.918855 8.913628 9.256470 20 C 7.385892 5.359525 5.276055 4.929757 5.473955 21 C 8.379125 6.405313 6.522876 6.142224 6.763215 22 C 9.258557 7.483793 7.588473 7.339785 7.878756 23 C 9.256379 7.670946 7.620081 7.537317 7.927653 24 C 8.367457 6.824749 6.587928 6.593405 6.867896 25 C 7.389849 5.626448 5.332763 5.231842 5.558171 26 C 3.299687 2.514486 1.523586 2.534744 2.994863 27 C 3.723717 3.582587 2.532686 3.619729 3.661342 28 C 4.385142 4.722756 3.806953 4.766763 4.653966 29 C 4.687408 5.081902 4.350868 5.121835 5.093167 30 C 4.351839 4.392867 3.848359 4.420317 4.634282 31 C 3.660858 3.108403 2.562017 3.123680 3.613686 32 H 3.130573 4.456892 5.211563 6.628145 7.627441 33 H 1.081163 2.855966 3.585275 4.860605 5.904222 34 H 4.396489 2.661603 1.921875 2.470294 3.062313 35 H 4.899375 2.735878 2.167493 1.093495 2.153894 36 H 8.125432 5.740505 5.870933 4.948540 5.668886 37 H 8.624913 6.561746 6.816848 6.309128 7.040357 38 H 10.098250 8.346802 8.551329 8.271061 8.857048 39 H 8.614566 7.279952 6.928158 7.069162 7.210614 40 H 6.836722 5.136357 4.614105 4.607222 4.787236 41 H 4.018002 3.823910 2.724596 3.859941 3.813284 42 H 5.519593 6.129901 5.434732 6.172667 6.057270 43 H 4.997283 5.073674 4.697669 5.095514 5.347461 44 H 2.719159 1.091206 2.188447 2.810275 4.221219 45 H 3.299674 1.091393 2.176355 2.732483 4.175700 46 H 6.068410 4.220114 2.782951 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862937 4.236879 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485247 3.716610 1.401805 26 C 3.860726 6.240634 5.749267 10.281209 6.755867 27 C 4.868285 7.230036 6.544864 10.512417 7.360065 28 C 6.122627 8.522813 7.897537 11.846708 8.739654 29 C 6.573670 8.983913 8.545678 12.898020 9.538874 30 C 5.869153 8.214587 7.958937 12.719738 9.088215 31 C 4.527860 6.852905 6.606897 11.480084 7.760467 32 H 6.767815 7.946092 7.060219 8.903399 7.156374 33 H 5.721304 7.616498 7.214020 11.287472 8.078936 34 H 2.423585 4.171092 3.155876 7.093500 3.768812 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885066 7.125895 6.264947 9.746832 6.893314 42 H 7.638030 10.050809 9.622253 13.915467 10.609271 43 H 6.515004 8.776596 8.662069 13.615033 9.866119 44 H 3.376867 5.133284 5.001504 9.872621 6.121869 45 H 2.554098 3.920864 3.531979 8.118964 4.475596 46 H 2.763860 4.791783 4.182563 8.565553 5.078193 47 H 2.689354 4.480418 4.393031 9.430153 5.579014 48 H 3.434341 5.703711 5.399249 10.233833 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022091 7.912767 6.702745 27 C 8.693418 9.600040 9.352077 8.129150 7.045228 28 C 10.076180 10.982952 10.710599 9.465848 8.406516 29 C 10.839120 11.845541 11.699432 10.509340 9.368659 30 C 10.323070 11.429510 11.446313 10.350890 9.121104 31 C 8.969704 10.100047 10.178345 9.135338 7.873687 32 H 7.939404 8.388165 8.110601 7.339069 6.830740 33 H 9.098609 10.063136 10.119294 9.214237 8.156461 34 H 5.101216 5.995522 5.840266 4.722361 3.528247 35 H 6.800791 8.069980 8.397441 7.540845 6.166309 36 H 2.928300 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657049 7.382053 6.399456 42 H 11.916413 12.911786 12.736764 11.526095 10.407411 43 H 11.054618 12.213259 12.313023 11.263454 10.001029 44 H 7.088676 8.245773 8.555162 7.777033 6.541181 45 H 5.419224 6.517940 6.812318 6.091337 4.901684 46 H 6.433287 7.420269 7.299568 6.144493 4.914655 47 H 6.774063 7.930393 8.086408 7.124034 5.812594 48 H 7.826014 8.928278 8.927705 7.816106 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617299 5.600715 6.418561 7.181748 7.195431 33 H 3.147800 3.670862 4.079460 4.070113 3.593736 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762217 4.039763 4.996860 5.053539 4.100473 36 H 7.294821 8.306287 9.593963 10.024509 9.210498 37 H 8.335465 9.140076 10.509867 11.159186 10.518682 38 H 10.049666 10.625019 12.010141 12.843351 12.381212 39 H 8.134279 8.165559 9.447869 10.583827 10.567438 40 H 5.881506 6.107380 7.446208 8.457418 8.301882 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741544 3.991180 4.929698 4.985974 4.051055 45 H 3.459944 4.486562 5.711444 6.135308 5.431420 46 H 3.321371 3.651483 4.732563 5.438122 5.221132 47 H 4.004046 4.723085 5.635247 5.956360 5.402245 48 H 2.662852 3.187453 3.923818 4.232240 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462571 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025322 4.971979 0.000000 35 H 2.829407 7.117599 4.766673 3.474742 0.000000 36 H 7.850804 8.751260 8.539561 5.213683 5.205115 37 H 9.141898 8.402557 9.278344 5.631264 6.814863 38 H 11.035688 9.148375 10.905968 7.020156 8.938930 39 H 9.429384 7.385314 9.487265 5.010293 8.078605 40 H 7.113879 6.458829 7.565527 2.740246 5.624274 41 H 3.368889 5.262710 4.234617 3.170632 4.520336 42 H 3.389604 7.961729 4.837089 6.929716 6.060438 43 H 2.135748 7.984864 4.096721 6.552637 4.572600 44 H 2.806362 5.153964 2.677116 3.641732 2.557112 45 H 4.104366 4.598885 3.786517 2.554960 3.024766 46 H 4.246118 7.405611 6.244763 2.639677 3.062176 47 H 4.424438 8.587074 6.822002 3.871223 2.512315 48 H 3.062607 7.870486 5.725157 3.737166 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202914 8.801812 10.083007 7.316526 5.416470 42 H 11.087514 12.242317 13.914899 11.559066 9.476012 43 H 9.723333 11.167036 13.133732 11.532221 9.223543 44 H 6.023957 7.103692 9.055117 8.290421 6.096600 45 H 4.826015 5.525796 7.338634 6.660710 4.587139 46 H 5.803191 6.868348 8.444968 6.372302 4.036954 47 H 5.371123 6.958256 8.858585 7.544002 5.157523 48 H 6.700443 8.105763 9.917399 8.081593 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477410 5.985948 4.529321 0.000000 45 H 4.562602 7.194311 6.082750 1.772408 0.000000 46 H 3.490535 6.393299 6.056416 4.762140 4.403922 47 H 4.891527 6.870338 5.982152 4.904010 4.822617 48 H 3.550591 5.129148 4.542117 4.412100 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303436 0.0724283 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9610528944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000007 0.000010 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3291 3008. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000001 0.000000545 0.000000221 2 9 0.000000369 0.000001026 0.000000619 3 9 -0.000000268 0.000000484 -0.000000069 4 8 -0.000000040 -0.000000032 -0.000000173 5 7 0.000000654 -0.000000046 0.000000437 6 7 0.000000562 -0.000000426 0.000000291 7 7 0.000001045 -0.000000400 0.000000494 8 7 -0.000000114 0.000000055 -0.000000091 9 7 -0.000000438 -0.000002026 -0.000001105 10 6 0.000000804 -0.000000756 0.000000378 11 6 0.000000640 -0.000000210 0.000000555 12 6 0.000000515 0.000000177 0.000000355 13 6 -0.000000034 0.000000460 0.000000100 14 6 -0.000000154 0.000000540 0.000000074 15 6 -0.000000530 0.000000831 -0.000000062 16 6 -0.000000198 0.000000334 0.000000114 17 6 -0.000000064 0.000000164 -0.000000014 18 6 -0.000000104 -0.000000148 -0.000000188 19 6 -0.000000417 -0.000001689 -0.000000956 20 6 -0.000000203 -0.000000547 -0.000000431 21 6 -0.000000111 -0.000000726 -0.000000369 22 6 -0.000000163 -0.000001124 -0.000000544 23 6 -0.000000302 -0.000001323 -0.000000755 24 6 -0.000000442 -0.000001107 -0.000000736 25 6 -0.000000447 -0.000000700 -0.000000553 26 6 0.000000028 0.000000545 0.000000250 27 6 -0.000000154 0.000000407 0.000000100 28 6 -0.000000216 0.000000650 0.000000150 29 6 0.000000018 0.000000980 0.000000341 30 6 0.000000128 0.000001115 0.000000572 31 6 0.000000101 0.000000925 0.000000506 32 1 0.000000900 -0.000000997 0.000000288 33 1 0.000000814 0.000000274 0.000000669 34 1 -0.000000137 -0.000000173 -0.000000049 35 1 -0.000000024 0.000000881 0.000000322 36 1 -0.000000052 0.000000118 0.000000025 37 1 0.000000031 -0.000000603 -0.000000185 38 1 -0.000000086 -0.000001266 -0.000000535 39 1 -0.000000573 -0.000001257 -0.000000922 40 1 -0.000000448 -0.000000581 -0.000000572 41 1 -0.000000254 0.000000150 -0.000000127 42 1 -0.000000046 0.000001146 0.000000404 43 1 0.000000249 0.000001398 0.000000708 44 1 0.000000594 0.000000453 0.000000592 45 1 0.000000454 -0.000000012 0.000000321 46 1 -0.000000666 0.000000541 -0.000000290 47 1 -0.000000666 0.000000962 -0.000000123 48 1 -0.000000554 0.000000984 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000592 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 0.000000041 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= -5.14D-11 DEPred=-1.48D-11 R= 3.47D+00 Trust test= 3.47D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00177 0.00302 0.00324 0.00413 0.00672 Eigenvalues --- 0.00807 0.00957 0.01123 0.01404 0.01635 Eigenvalues --- 0.01808 0.01927 0.02050 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02272 0.02297 0.02422 Eigenvalues --- 0.02499 0.02533 0.03249 0.04662 0.04686 Eigenvalues --- 0.04924 0.05128 0.05468 0.05554 0.05596 Eigenvalues --- 0.05797 0.05956 0.06753 0.06888 0.07329 Eigenvalues --- 0.07448 0.08554 0.08609 0.09828 0.12759 Eigenvalues --- 0.15082 0.15592 0.15774 0.15842 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16085 0.16168 0.16888 0.18331 Eigenvalues --- 0.19012 0.19425 0.20775 0.22013 0.22119 Eigenvalues --- 0.22406 0.22935 0.23282 0.23412 0.23999 Eigenvalues --- 0.24429 0.24682 0.24841 0.24930 0.25009 Eigenvalues --- 0.25135 0.25335 0.25815 0.26084 0.27372 Eigenvalues --- 0.27808 0.29544 0.29823 0.30657 0.31469 Eigenvalues --- 0.32874 0.33627 0.34451 0.34507 0.34540 Eigenvalues --- 0.34646 0.34691 0.34818 0.35336 0.35419 Eigenvalues --- 0.35423 0.35469 0.35492 0.35496 0.35665 Eigenvalues --- 0.35797 0.35964 0.36031 0.36633 0.36911 Eigenvalues --- 0.40298 0.40367 0.41024 0.41962 0.42453 Eigenvalues --- 0.43003 0.44549 0.45512 0.45996 0.46761 Eigenvalues --- 0.46863 0.46963 0.47578 0.47801 0.48101 Eigenvalues --- 0.48468 0.49090 0.49318 0.51119 0.51818 Eigenvalues --- 0.52524 0.53974 0.54386 0.56561 0.59612 Eigenvalues --- 0.63045 0.68219 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.44439580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76672255D-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 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56100 -0.00000 0.00000 -0.00002 -0.00002 -1.56102 D15 2.57661 -0.00000 0.00000 -0.00002 -0.00002 2.57659 D16 0.53646 -0.00000 0.00000 -0.00002 -0.00002 0.53644 D17 1.54053 -0.00000 0.00000 -0.00003 -0.00003 1.54051 D18 -0.60504 -0.00000 0.00000 -0.00003 -0.00003 -0.60507 D19 -2.64519 -0.00000 0.00000 -0.00003 -0.00003 -2.64521 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 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0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000030 0.000004 NO Predicted change in Energy=-1.579298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976543 6.695303 2 9 0 -1.994933 10.815068 2.800229 3 9 0 2.386819 9.360400 -0.036209 4 8 0 1.081047 8.426430 4.479426 5 7 0 1.111864 11.203952 5.090589 6 7 0 2.122268 10.931484 5.941120 7 7 0 2.691580 12.622674 4.553001 8 7 0 -0.489686 7.380881 6.490440 9 7 0 3.765486 4.212480 11.970506 10 6 0 3.042668 11.807022 5.579366 11 6 0 1.468315 12.209216 4.271952 12 6 0 -0.110365 10.433912 5.116125 13 6 0 -0.055275 9.193681 4.184159 14 6 0 -1.352877 8.342783 4.378978 15 6 0 -1.366041 7.118865 3.456109 16 6 0 -1.475982 7.894153 5.808421 17 6 0 -2.183962 7.277338 8.050465 18 6 0 -0.864675 7.031821 7.769171 19 6 0 2.980420 4.692553 11.260194 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115379 6.360377 10.059261 22 6 0 0.815465 5.786753 10.908716 23 6 0 2.015190 5.282251 10.387341 24 6 0 2.268723 5.360294 9.011659 25 6 0 1.328099 5.933280 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505874 0.054368 30 6 0 -0.782586 10.869138 0.796870 31 6 0 -0.895173 10.438615 2.108433 32 1 0 3.999944 11.861943 6.080473 33 1 0 0.813916 12.605641 3.508067 34 1 0 0.898237 7.980066 5.329391 35 1 0 -2.211526 8.977201 4.142405 36 1 0 -2.733961 7.069966 8.957251 37 1 0 -1.029277 6.767059 10.479597 38 1 0 0.623743 5.734238 11.974963 39 1 0 3.197133 4.969687 8.608946 40 1 0 1.518974 5.987412 7.104993 41 1 0 1.958255 8.675597 2.423277 42 1 0 0.459442 10.823629 -0.974779 43 1 0 -1.569421 11.481996 0.371146 44 1 0 -0.941489 11.084454 4.839070 45 1 0 -0.251449 10.109600 6.148625 46 1 0 -0.485091 6.498892 3.638098 47 1 0 -2.260448 6.516999 3.635710 48 1 0 -1.365591 7.427199 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916184 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634527 4.241103 4.792525 0.000000 5 N 5.441314 3.879326 5.595378 2.844134 0.000000 6 N 5.930896 5.179777 6.186013 3.081556 1.348539 7 N 7.626733 5.320061 5.638808 4.495296 2.190268 8 N 2.553705 5.260900 7.402021 2.757635 4.374976 9 N 9.342829 12.683477 13.136324 9.004436 10.161479 10 C 7.211364 5.838236 6.160421 4.060324 2.081009 11 C 6.590741 4.012942 5.245918 3.808213 1.344537 12 C 4.083928 3.010026 5.825367 2.419677 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712548 3.806258 5.595062 2.957219 5.049700 16 C 1.734644 4.224959 7.157570 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973230 5.919598 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567642 12.237233 7.970462 9.162633 20 C 3.979691 7.629875 9.467409 4.744953 6.048051 21 C 4.695275 8.721843 10.824954 6.069148 7.046562 22 C 6.069271 9.946349 11.620305 6.955156 7.955156 23 C 6.759253 10.210652 11.199097 6.757361 7.996131 24 C 6.292593 9.301354 9.893367 5.599366 7.131722 25 C 4.977814 7.982400 8.956728 4.461384 6.108614 26 C 5.260835 2.372492 3.623977 2.357389 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945753 5.143244 30 C 6.922377 2.342254 3.607692 4.795954 4.705004 31 C 5.602074 1.352690 4.066142 3.684555 3.675214 32 H 7.998601 6.913357 6.802477 4.783938 3.123112 33 H 6.772248 3.405410 5.056432 4.298919 2.134920 34 H 4.097114 4.775388 5.736799 0.977293 3.239769 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244369 10.599566 6.036986 6.843339 37 H 4.419136 8.734504 11.356817 6.573357 7.301500 38 H 6.765953 10.809627 12.669875 7.977474 8.806284 39 H 7.118198 9.739981 9.730040 5.786175 7.456088 40 H 4.921980 7.361032 7.945247 3.610289 5.606768 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990101 6.112200 43 H 7.364060 2.554662 4.507654 5.765365 5.435048 44 H 4.146953 2.310668 6.149662 3.359328 2.072149 45 H 3.494189 3.840466 6.765643 2.719344 2.043445 46 H 4.204444 4.648766 5.471437 2.622218 5.176638 47 H 3.462232 4.386562 6.570008 3.939972 5.954552 48 H 4.608820 3.468106 4.877587 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430436 0.000000 9 N 9.175984 11.265169 7.627345 0.000000 10 C 1.320821 1.357194 5.735704 9.952197 0.000000 11 C 2.201448 1.321481 5.662885 11.335454 2.085588 12 C 2.431634 3.599816 3.369514 10.035486 3.470106 13 C 3.293716 4.408996 2.965449 10.001889 4.286421 14 C 4.606332 5.891127 2.475607 10.044320 5.723871 15 C 5.734077 6.925270 3.169198 10.357345 6.776707 16 C 4.710668 6.426785 1.304369 8.888138 5.981740 17 C 6.028743 8.035906 2.305422 7.756031 7.344524 18 C 5.241275 7.365346 1.377538 6.858448 6.547146 19 C 8.243375 10.390221 6.482229 1.162473 9.104469 20 C 5.629713 7.866675 2.461138 5.389761 6.853434 21 C 6.546844 8.798538 3.730686 4.829848 7.727138 22 C 7.270007 9.520753 4.875021 3.508327 8.343024 23 C 7.189866 9.401001 5.085714 2.591209 8.169759 24 C 6.363004 8.532327 4.248310 3.508925 7.344381 25 C 5.530348 7.726344 2.867734 4.831033 6.645054 26 C 4.018421 4.363597 4.421630 11.335522 4.647809 27 C 4.390759 4.473066 5.177743 11.501337 4.770333 28 C 5.474869 5.047114 6.527004 12.814541 5.615804 29 C 6.166531 5.501614 7.202097 13.905511 6.288496 30 C 5.908077 5.408625 6.683597 13.778469 6.195519 31 C 4.902791 4.859097 5.358744 12.559737 5.424621 32 H 2.100200 2.150279 6.356475 9.657213 1.081898 33 H 3.230222 2.148907 6.155651 12.278836 3.145697 34 H 3.253204 5.037129 1.906144 8.155994 4.393935 35 H 5.082949 6.123602 3.320578 10.941043 6.138347 36 H 6.898647 8.925608 3.349417 7.712830 8.198735 37 H 6.918991 9.124557 4.072015 5.633688 8.123683 38 H 8.103345 10.334990 5.833622 3.490891 9.145139 39 H 6.619340 8.676087 4.888206 3.492345 7.480065 40 H 5.114920 7.205162 2.520743 5.645390 6.206210 41 H 4.182242 4.544547 4.920419 10.692759 4.576317 42 H 7.113810 6.226986 8.275437 14.906966 7.113153 43 H 6.704942 6.078255 7.445182 14.691912 6.964378 44 H 3.259528 3.955647 4.080147 10.965264 4.116266 45 H 2.520532 4.186045 2.760345 9.209023 3.749200 46 H 5.634723 6.959094 2.985596 9.629336 6.662571 47 H 6.634063 7.914750 3.468627 10.539996 7.738552 48 H 6.076987 6.932217 4.175834 11.318498 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206921 4.782690 4.811653 3.912250 4.669284 18 C 6.669242 4.379710 4.263927 3.667474 4.342976 19 C 10.374112 8.959115 8.918849 8.913629 9.256481 20 C 7.385875 5.359526 5.276054 4.929758 5.473960 21 C 8.379137 6.405334 6.522886 6.142227 6.763215 22 C 9.258557 7.483807 7.588479 7.339788 7.878759 23 C 9.256343 7.670939 7.620077 7.537317 7.927663 24 C 8.367389 6.824723 6.587912 6.593403 6.867912 25 C 7.389788 5.626423 5.332747 5.231840 5.558186 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723696 3.582587 2.532686 3.619727 3.661337 28 C 4.385125 4.722756 3.806953 4.766762 4.653960 29 C 4.687404 5.081901 4.350867 5.121834 5.093160 30 C 4.351845 4.392865 3.848358 4.420316 4.634277 31 C 3.660863 3.108402 2.562016 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585257 4.860601 5.904204 34 H 4.396462 2.661601 1.921875 2.470296 3.062320 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125456 5.740526 5.870940 4.948540 5.668876 37 H 8.624957 6.561786 6.816870 6.309134 7.040352 38 H 10.098267 8.346826 8.551341 8.271065 8.857048 39 H 8.614471 7.279911 6.928133 7.069159 7.210635 40 H 6.836631 5.136312 4.614075 4.607218 4.787259 41 H 4.017973 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172666 6.057263 43 H 4.997297 5.073673 4.697669 5.095514 5.347455 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068390 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281202 6.755865 27 C 4.868284 7.230036 6.544862 10.512409 7.360061 28 C 6.122625 8.522814 7.897536 11.846699 8.739651 29 C 6.573670 8.983915 8.545678 12.898012 9.538872 30 C 5.869155 8.214592 7.958939 12.719731 9.088214 31 C 4.527862 6.852912 6.606900 11.480078 7.760467 32 H 6.767802 7.946079 7.060191 8.903319 7.156330 33 H 5.721309 7.616526 7.214024 11.287435 8.078926 34 H 2.423585 4.171093 3.155875 7.093493 3.768809 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825947 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033554 2.685834 4.591098 2.151776 41 H 4.885063 7.125893 6.264943 9.746823 6.893308 42 H 7.638030 10.050811 9.622253 13.915459 10.609268 43 H 6.515007 8.776603 8.662072 13.615027 9.866119 44 H 3.376883 5.133316 5.001521 9.872618 6.121879 45 H 2.554100 3.920882 3.531988 8.118960 4.475601 46 H 2.763860 4.791777 4.182566 8.565569 5.078201 47 H 2.689352 4.480405 4.393030 9.430167 5.579019 48 H 3.434340 5.703705 5.399250 10.233845 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030052 9.070261 9.022086 7.912751 6.702729 27 C 8.693425 9.600044 9.352070 8.129131 7.045210 28 C 10.076186 10.982956 10.710592 9.465830 8.406499 29 C 10.839128 11.845546 11.699426 10.509323 9.368643 30 C 10.323079 11.429516 11.446308 10.350875 9.121089 31 C 8.969714 10.100054 10.178340 9.135323 7.873672 32 H 7.939387 8.388133 8.110530 7.338966 6.830649 33 H 9.098629 10.063143 10.119264 9.214177 8.156407 34 H 5.101223 5.995527 5.840260 4.722344 3.528228 35 H 6.800793 8.069981 8.397440 7.540841 6.166305 36 H 2.928296 4.248915 5.272145 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036264 8.657040 7.382033 6.399436 42 H 11.916421 12.911791 12.736757 11.526078 10.407395 43 H 11.054628 12.213266 12.313019 11.263439 10.001016 44 H 7.088705 8.245794 8.555162 7.777015 6.541164 45 H 5.419249 6.517958 6.812316 6.091317 4.901662 46 H 6.433289 7.420275 7.299582 6.144514 4.914676 47 H 6.774058 7.930392 8.086420 7.124057 5.812616 48 H 7.826016 8.928283 8.927715 7.816121 6.534653 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617320 5.600744 6.418600 7.181788 7.195465 33 H 3.147772 3.670814 4.079412 4.070081 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024513 9.210504 37 H 8.335485 9.140093 10.509884 11.159205 10.518702 38 H 10.049677 10.625029 12.010151 12.843362 12.381224 39 H 8.134253 8.165530 9.447840 10.583800 10.567413 40 H 5.881477 6.107348 7.446179 8.457391 8.301857 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438111 5.221123 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923813 4.232233 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025305 4.971949 0.000000 35 H 2.829409 7.117599 4.766682 3.474743 0.000000 36 H 7.850812 8.751250 8.539598 5.213685 5.205115 37 H 9.141919 8.402571 9.278396 5.631280 6.814869 38 H 11.035700 9.148361 10.905993 7.020165 8.938933 39 H 9.429359 7.385180 9.487175 5.010268 8.078599 40 H 7.113854 6.458713 7.565443 2.740209 5.624268 41 H 3.368889 5.262735 4.234564 3.170632 4.520337 42 H 3.389604 7.961774 4.837057 6.929716 6.060441 43 H 2.135748 7.984899 4.096723 6.552637 4.572603 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246111 7.405610 6.244735 2.639686 3.062175 47 H 4.424435 8.587072 6.821992 3.871228 2.512315 48 H 3.062600 7.870496 5.725135 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801827 10.083016 7.316495 5.416435 42 H 11.087517 12.242335 13.914910 11.559039 9.475986 43 H 9.723342 11.167057 13.133745 11.532197 9.223520 44 H 6.023992 7.103741 9.055149 8.290388 6.096565 45 H 4.826036 5.525840 7.338662 6.660676 4.587098 46 H 5.803183 6.868345 8.444970 6.372329 4.036985 47 H 5.371106 6.958239 8.858578 7.544033 5.157559 48 H 6.700434 8.105760 9.917400 8.081612 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985940 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772408 0.000000 46 H 3.490527 6.393288 6.056408 4.762143 4.403924 47 H 4.891523 6.870333 5.982149 4.904016 4.822614 48 H 3.550591 5.129142 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615843456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3481. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000600 0.000000204 2 9 0.000000291 0.000001065 0.000000630 3 9 -0.000000321 0.000000511 -0.000000041 4 8 -0.000000168 0.000000029 -0.000000123 5 7 0.000000684 -0.000000038 0.000000296 6 7 0.000000693 -0.000000561 0.000000371 7 7 0.000000722 -0.000000337 0.000000351 8 7 -0.000000303 -0.000000006 -0.000000140 9 7 -0.000000461 -0.000002028 -0.000001116 10 6 0.000000774 -0.000000843 0.000000424 11 6 0.000000835 0.000000007 0.000000646 12 6 0.000000445 0.000000065 0.000000384 13 6 0.000000170 0.000000351 0.000000183 14 6 -0.000000154 0.000000564 0.000000149 15 6 -0.000000517 0.000000747 -0.000000109 16 6 -0.000000025 0.000000428 0.000000026 17 6 -0.000000029 0.000000167 -0.000000017 18 6 -0.000000142 -0.000000162 -0.000000101 19 6 -0.000000380 -0.000001717 -0.000000938 20 6 -0.000000219 -0.000000505 -0.000000318 21 6 -0.000000092 -0.000000728 -0.000000399 22 6 -0.000000092 -0.000001116 -0.000000566 23 6 -0.000000388 -0.000001285 -0.000000717 24 6 -0.000000475 -0.000001123 -0.000000775 25 6 -0.000000340 -0.000000764 -0.000000550 26 6 0.000000030 0.000000554 0.000000213 27 6 -0.000000120 0.000000439 0.000000029 28 6 -0.000000149 0.000000621 0.000000163 29 6 -0.000000026 0.000000995 0.000000346 30 6 0.000000138 0.000001132 0.000000511 31 6 0.000000164 0.000000921 0.000000447 32 1 0.000000906 -0.000001000 0.000000262 33 1 0.000000864 0.000000208 0.000000764 34 1 -0.000000191 -0.000000094 -0.000000117 35 1 -0.000000006 0.000000873 0.000000324 36 1 -0.000000007 0.000000101 0.000000037 37 1 0.000000039 -0.000000564 -0.000000196 38 1 -0.000000064 -0.000001255 -0.000000540 39 1 -0.000000582 -0.000001289 -0.000000903 40 1 -0.000000487 -0.000000604 -0.000000568 41 1 -0.000000257 0.000000171 -0.000000128 42 1 -0.000000035 0.000001140 0.000000410 43 1 0.000000244 0.000001394 0.000000719 44 1 0.000000556 0.000000410 0.000000570 45 1 0.000000452 0.000000059 0.000000365 46 1 -0.000000680 0.000000542 -0.000000301 47 1 -0.000000672 0.000000956 -0.000000130 48 1 -0.000000558 0.000000967 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000037 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= -3.09D-11 DEPred=-1.58D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00178 0.00294 0.00324 0.00411 0.00662 Eigenvalues --- 0.00812 0.00961 0.01128 0.01403 0.01636 Eigenvalues --- 0.01807 0.01927 0.02050 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02423 Eigenvalues --- 0.02499 0.02533 0.03253 0.04666 0.04686 Eigenvalues --- 0.04949 0.05135 0.05469 0.05553 0.05596 Eigenvalues --- 0.05817 0.05971 0.06752 0.06891 0.07339 Eigenvalues --- 0.07446 0.08566 0.08608 0.09838 0.12757 Eigenvalues --- 0.15052 0.15594 0.15781 0.15852 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16085 0.16169 0.16875 0.18395 Eigenvalues --- 0.19037 0.19417 0.20796 0.22019 0.22168 Eigenvalues --- 0.22433 0.22938 0.23275 0.23414 0.23996 Eigenvalues --- 0.24437 0.24673 0.24840 0.24930 0.25010 Eigenvalues --- 0.25136 0.25336 0.25813 0.26102 0.27337 Eigenvalues --- 0.27807 0.29543 0.29815 0.30631 0.31464 Eigenvalues --- 0.32861 0.33630 0.34454 0.34507 0.34544 Eigenvalues --- 0.34655 0.34690 0.34821 0.35336 0.35419 Eigenvalues --- 0.35423 0.35469 0.35493 0.35495 0.35664 Eigenvalues --- 0.35802 0.35964 0.36019 0.36639 0.36914 Eigenvalues --- 0.40307 0.40368 0.41028 0.41961 0.42456 Eigenvalues --- 0.42999 0.44566 0.45513 0.46032 0.46756 Eigenvalues --- 0.46876 0.46962 0.47577 0.47805 0.48099 Eigenvalues --- 0.48455 0.49077 0.49351 0.51103 0.51837 Eigenvalues --- 0.52557 0.53973 0.54396 0.56547 0.59615 Eigenvalues --- 0.63023 0.68241 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.38329616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77892985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 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-0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.119389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976557 6.695307 2 9 0 -1.994933 10.815060 2.800227 3 9 0 2.386831 9.360412 -0.036204 4 8 0 1.081053 8.426430 4.479428 5 7 0 1.111855 11.203959 5.090586 6 7 0 2.122272 10.931491 5.941102 7 7 0 2.691549 12.622706 4.552999 8 7 0 -0.489684 7.380874 6.490439 9 7 0 3.765473 4.212452 11.970506 10 6 0 3.042658 11.807045 5.579349 11 6 0 1.468286 12.209239 4.271959 12 6 0 -0.110366 10.433909 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352871 8.342776 4.378976 15 6 0 -1.366028 7.118856 3.456110 16 6 0 -1.475977 7.894151 5.808420 17 6 0 -2.183956 7.277352 8.050470 18 6 0 -0.864672 7.031823 7.769172 19 6 0 2.980409 4.692531 11.260194 20 6 0 0.122899 6.437260 8.679397 21 6 0 -0.115364 6.360406 10.059266 22 6 0 0.815476 5.786776 10.908722 23 6 0 2.015183 5.282237 10.387341 24 6 0 2.268703 5.360249 9.011656 25 6 0 1.328083 5.933242 8.170915 26 6 0 0.068884 9.646684 2.734785 27 6 0 1.185285 9.289561 1.978184 28 6 0 1.299776 9.720094 0.665690 29 6 0 0.335908 10.505877 0.054370 30 6 0 -0.782582 10.869136 0.796870 31 6 0 -0.895170 10.438611 2.108433 32 1 0 3.999940 11.861970 6.080445 33 1 0 0.813873 12.605667 3.508087 34 1 0 0.898241 7.980064 5.329392 35 1 0 -2.211521 8.977191 4.142400 36 1 0 -2.733953 7.069987 8.957258 37 1 0 -1.029248 6.767118 10.479605 38 1 0 0.623765 5.734285 11.974971 39 1 0 3.197099 4.969613 8.608939 40 1 0 1.518946 5.987351 7.104986 41 1 0 1.958265 8.675605 2.423280 42 1 0 0.459449 10.823634 -0.974777 43 1 0 -1.569419 11.481991 0.371145 44 1 0 -0.941497 11.084443 4.839075 45 1 0 -0.251444 10.109595 6.148627 46 1 0 -0.485078 6.498886 3.638103 47 1 0 -2.260434 6.516988 3.635710 48 1 0 -1.365576 7.427188 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916173 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441299 3.879319 5.595373 2.844140 0.000000 6 N 5.930892 5.179771 6.185989 3.081551 1.348539 7 N 7.626717 5.320047 5.638811 4.495314 2.190268 8 N 2.553706 5.260900 7.402025 2.757638 4.374986 9 N 9.342828 12.683482 13.136332 9.004442 10.161504 10 C 7.211357 5.838225 6.160402 4.060329 2.081009 11 C 6.590720 4.012930 5.245932 3.808232 1.344537 12 C 4.083912 3.010026 5.825367 2.419677 1.444803 13 C 4.031219 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712558 3.806261 5.595067 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919589 18 C 2.540648 6.346714 8.770318 4.068561 5.337434 19 C 8.183196 11.567646 12.237240 7.970467 9.162656 20 C 3.979691 7.629874 9.467413 4.744955 6.048059 21 C 4.695276 8.721833 10.824950 6.069140 7.046550 22 C 6.069271 9.946342 11.620302 6.955151 7.955151 23 C 6.759253 10.210654 11.199104 6.757366 7.996150 24 C 6.292592 9.301365 9.893383 5.599381 7.131763 25 C 4.977813 7.982410 8.956743 4.461400 6.108653 26 C 5.260830 2.372493 3.623977 2.357390 3.010431 27 C 6.418391 3.621696 2.346591 2.648034 3.654772 28 C 7.588152 4.075574 1.343024 4.033114 4.670854 29 C 7.835307 3.614989 2.350868 4.945754 5.143237 30 C 6.922371 2.342254 3.607692 4.795954 4.704997 31 C 5.602067 1.352690 4.066142 3.684556 3.675207 32 H 7.998599 6.913346 6.802448 4.783941 3.123112 33 H 6.772220 3.405397 5.056468 4.298943 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239778 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244360 10.599567 6.036983 6.843327 37 H 4.419137 8.734485 11.356804 6.573341 7.301466 38 H 6.765954 10.809616 12.669867 7.977464 8.806267 39 H 7.118197 9.739999 9.730065 5.786200 7.456147 40 H 4.921978 7.361051 7.945273 3.610320 5.606829 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112193 43 H 7.364053 2.554662 4.507654 5.765366 5.435040 44 H 4.146927 2.310670 6.149665 3.359328 2.072148 45 H 3.494175 3.840471 6.765641 2.719341 2.043446 46 H 4.204453 4.648769 5.471446 2.622216 5.176641 47 H 3.462247 4.386564 6.570014 3.939970 5.954553 48 H 4.608828 3.468111 4.877591 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441955 6.430453 0.000000 9 N 9.176019 11.265217 7.627345 0.000000 10 C 1.320821 1.357194 5.735722 9.952246 0.000000 11 C 2.201448 1.321481 5.662897 11.335488 2.085588 12 C 2.431634 3.599816 3.369516 10.035495 3.470106 13 C 3.293711 4.409001 2.965451 10.001895 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925277 3.169193 10.357337 6.776708 16 C 4.710673 6.426787 1.304369 8.888138 5.981745 17 C 6.028745 8.035898 2.305422 7.756030 7.344525 18 C 5.241286 7.365354 1.377538 6.858447 6.547159 19 C 8.243408 10.390264 6.482229 1.162473 9.104514 20 C 5.629731 7.866694 2.461138 5.389760 6.853457 21 C 6.546840 8.798531 3.730684 4.829848 7.727136 22 C 7.270011 9.520757 4.875019 3.508327 8.343033 23 C 7.189895 9.401038 5.085714 2.591209 8.169799 24 C 6.363057 8.532392 4.248312 3.508925 7.344448 25 C 5.530398 7.726403 2.867737 4.831033 6.645114 26 C 4.018408 4.363597 4.421632 11.335528 4.647799 27 C 4.390740 4.473071 5.177746 11.501344 4.770320 28 C 5.474848 5.047114 6.527007 12.814549 5.615786 29 C 6.166511 5.501606 7.202099 13.905518 6.288476 30 C 5.908061 5.408613 6.683598 13.778475 6.195501 31 C 4.902779 4.859087 5.358746 12.559743 5.424607 32 H 2.100201 2.150279 6.356495 9.657273 1.081898 33 H 3.230222 2.148906 6.155660 12.278866 3.145697 34 H 3.253208 5.037149 1.906146 8.155999 4.393948 35 H 5.082950 6.123599 3.320579 10.941044 6.138346 36 H 6.898647 8.925596 3.349417 7.712827 8.198732 37 H 6.918966 9.124522 4.072011 5.633688 8.123656 38 H 8.103336 10.334978 5.833620 3.490891 9.145132 39 H 6.619411 8.676179 4.888210 3.492345 7.480157 40 H 5.114993 7.205247 2.520748 5.645390 6.206295 41 H 4.182223 4.544559 4.920423 10.692767 4.576308 42 H 7.113789 6.226976 8.275439 14.906974 7.113131 43 H 6.704927 6.078238 7.445183 14.691918 6.964359 44 H 3.259530 3.955643 4.080143 10.965270 4.116266 45 H 2.520537 4.186044 2.760347 9.209028 3.749203 46 H 5.634719 6.959107 2.985589 9.629325 6.662575 47 H 6.634063 7.914755 3.468622 10.539985 7.738554 48 H 6.076980 6.932221 4.175829 11.318489 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519009 1.503240 2.479221 17 C 7.206908 4.782676 4.811649 3.912250 4.669290 18 C 6.669244 4.379704 4.263926 3.667474 4.342975 19 C 10.374143 8.959122 8.918854 8.913629 9.256473 20 C 7.385886 5.359525 5.276054 4.929758 5.473957 21 C 8.379124 6.405316 6.522877 6.142224 6.763215 22 C 9.258553 7.483795 7.588473 7.339785 7.878757 23 C 9.256368 7.670944 7.620080 7.537317 7.927656 24 C 8.367440 6.824745 6.587925 6.593405 6.867900 25 C 7.389834 5.626444 5.332761 5.231842 5.558174 26 C 3.299684 2.514486 1.523586 2.534744 2.994862 27 C 3.723709 3.582587 2.532686 3.619729 3.661342 28 C 4.385136 4.722756 3.806953 4.766763 4.653966 29 C 4.687407 5.081902 4.350867 5.121835 5.093166 30 C 4.351841 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211565 6.628145 7.627442 33 H 1.081163 2.855967 3.585269 4.860603 5.904216 34 H 4.396480 2.661602 1.921875 2.470295 3.062316 35 H 4.899377 2.735877 2.167493 1.093495 2.153894 36 H 8.125438 5.740511 5.870935 4.948540 5.668883 37 H 8.624918 6.561752 6.816851 6.309129 7.040356 38 H 10.098249 8.346806 8.551330 8.271062 8.857049 39 H 8.614545 7.279945 6.928154 7.069162 7.210619 40 H 6.836702 5.136350 4.614101 4.607222 4.787241 41 H 4.017992 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172667 6.057269 43 H 4.997288 5.073673 4.697669 5.095515 5.347460 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068404 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281207 6.755867 27 C 4.868285 7.230036 6.544864 10.512415 7.360064 28 C 6.122626 8.522814 7.897537 11.846706 8.739654 29 C 6.573670 8.983914 8.545678 12.898019 9.538874 30 C 5.869154 8.214588 7.958938 12.719736 9.088215 31 C 4.527861 6.852907 6.606898 11.480082 7.760467 32 H 6.767810 7.946086 7.060209 8.903375 7.156359 33 H 5.721306 7.616506 7.214021 11.287461 8.078932 34 H 2.423585 4.171092 3.155875 7.093498 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746831 6.893313 42 H 7.638030 10.050810 9.622253 13.915465 10.609270 43 H 6.515005 8.776598 8.662070 13.615032 9.866119 44 H 3.376872 5.133294 5.001510 9.872622 6.121873 45 H 2.554098 3.920868 3.531981 8.118964 4.475598 46 H 2.763860 4.791782 4.182564 8.565558 5.078196 47 H 2.689354 4.480414 4.393031 9.430157 5.579016 48 H 3.434340 5.703710 5.399249 10.233837 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070256 9.022090 7.912765 6.702742 27 C 8.693419 9.600040 9.352075 8.129146 7.045225 28 C 10.076180 10.982952 10.710597 9.465845 8.406513 29 C 10.839121 11.845542 11.699431 10.509337 9.368656 30 C 10.323071 11.429510 11.446312 10.350888 9.121102 31 C 8.969705 10.100048 10.178344 9.135335 7.873684 32 H 7.939392 8.388149 8.110579 7.339043 6.830717 33 H 9.098611 10.063135 10.119285 9.214222 8.156448 34 H 5.101216 5.995522 5.840264 4.722358 3.528244 35 H 6.800791 8.069980 8.397441 7.540844 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657047 7.382049 6.399453 42 H 11.916414 12.911786 12.736762 11.526092 10.407408 43 H 11.054619 12.213260 12.313022 11.263451 10.001027 44 H 7.088683 8.245778 8.555163 7.777031 6.541179 45 H 5.419228 6.517943 6.812319 6.091335 4.901681 46 H 6.433289 7.420272 7.299572 6.144499 4.914661 47 H 6.774063 7.930393 8.086411 7.124039 5.812599 48 H 7.826015 8.928280 8.927708 7.816110 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617307 5.600725 6.418574 7.181762 7.195443 33 H 3.147790 3.670846 4.079443 4.070102 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294822 8.306287 9.593964 10.024510 9.210500 37 H 8.335468 9.140078 10.509869 11.159189 10.518685 38 H 10.049667 10.625020 12.010142 12.843352 12.381213 39 H 8.134275 8.165554 9.447864 10.583823 10.567434 40 H 5.881502 6.107375 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321369 3.651480 4.732560 5.438119 5.221130 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662852 3.187454 3.923818 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462580 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025317 4.971969 0.000000 35 H 2.829408 7.117599 4.766676 3.474742 0.000000 36 H 7.850806 8.751254 8.539572 5.213683 5.205115 37 H 9.141902 8.402550 9.278352 5.631265 6.814863 38 H 11.035689 9.148361 10.905970 7.020156 8.938930 39 H 9.429380 7.385284 9.487244 5.010290 8.078604 40 H 7.113875 6.458805 7.565509 2.740240 5.624273 41 H 3.368889 5.262719 4.234599 3.170633 4.520337 42 H 3.389604 7.961744 4.837078 6.929716 6.060439 43 H 2.135748 7.984876 4.096722 6.552637 4.572601 44 H 2.806359 5.153964 2.677120 3.641732 2.557113 45 H 4.104364 4.598883 3.786519 2.554961 3.024763 46 H 4.246116 7.405611 6.244754 2.639681 3.062176 47 H 4.424437 8.587074 6.821999 3.871225 2.512315 48 H 3.062605 7.870490 5.725151 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801814 10.083009 7.316520 5.416464 42 H 11.087515 12.242320 13.914900 11.559062 9.476008 43 H 9.723335 11.167039 13.133734 11.532217 9.223540 44 H 6.023968 7.103702 9.055123 8.290417 6.096596 45 H 4.826020 5.525803 7.338639 6.660706 4.587134 46 H 5.803189 6.868349 8.444970 6.372309 4.036961 47 H 5.371118 6.958253 8.858585 7.544008 5.157530 48 H 6.700440 8.105763 9.917400 8.081598 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490534 6.393296 6.056414 4.762141 4.403923 47 H 4.891527 6.870338 5.982151 4.904011 4.822616 48 H 3.550592 5.129147 4.542115 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611973590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000009 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2820 2731. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000026 0.000000546 0.000000254 2 9 0.000000342 0.000001044 0.000000624 3 9 -0.000000283 0.000000486 -0.000000054 4 8 -0.000000053 -0.000000024 -0.000000141 5 7 0.000000507 -0.000000247 0.000000531 6 7 0.000000578 -0.000000401 0.000000196 7 7 0.000001166 -0.000000429 0.000000638 8 7 -0.000000102 0.000000033 -0.000000167 9 7 -0.000000453 -0.000002017 -0.000001117 10 6 0.000000832 -0.000000630 0.000000283 11 6 0.000000737 -0.000000172 0.000000586 12 6 0.000000494 0.000000234 0.000000355 13 6 -0.000000022 0.000000404 0.000000129 14 6 -0.000000175 0.000000562 0.000000097 15 6 -0.000000535 0.000000840 -0.000000069 16 6 -0.000000199 0.000000364 0.000000085 17 6 -0.000000119 0.000000166 -0.000000001 18 6 -0.000000146 -0.000000115 -0.000000168 19 6 -0.000000377 -0.000001711 -0.000000927 20 6 -0.000000200 -0.000000558 -0.000000397 21 6 -0.000000121 -0.000000719 -0.000000348 22 6 -0.000000190 -0.000001124 -0.000000531 23 6 -0.000000307 -0.000001327 -0.000000744 24 6 -0.000000424 -0.000001108 -0.000000756 25 6 -0.000000420 -0.000000706 -0.000000581 26 6 0.000000018 0.000000547 0.000000240 27 6 -0.000000147 0.000000412 0.000000082 28 6 -0.000000201 0.000000661 0.000000121 29 6 0.000000007 0.000000974 0.000000362 30 6 0.000000138 0.000001114 0.000000563 31 6 0.000000113 0.000000919 0.000000474 32 1 0.000000841 -0.000001011 0.000000249 33 1 0.000000767 0.000000287 0.000000626 34 1 -0.000000117 -0.000000178 -0.000000091 35 1 -0.000000008 0.000000864 0.000000321 36 1 -0.000000041 0.000000117 0.000000011 37 1 0.000000039 -0.000000598 -0.000000189 38 1 -0.000000084 -0.000001265 -0.000000532 39 1 -0.000000568 -0.000001261 -0.000000920 40 1 -0.000000451 -0.000000576 -0.000000577 41 1 -0.000000241 0.000000142 -0.000000116 42 1 -0.000000042 0.000001142 0.000000408 43 1 0.000000250 0.000001395 0.000000714 44 1 0.000000575 0.000000439 0.000000607 45 1 0.000000455 0.000000008 0.000000330 46 1 -0.000000652 0.000000529 -0.000000287 47 1 -0.000000657 0.000000971 -0.000000123 48 1 -0.000000552 0.000000979 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000038 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= 6.50D-11 DEPred=-9.12D-12 R=-7.13D+00 Trust test=-7.13D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00177 0.00301 0.00324 0.00414 0.00672 Eigenvalues --- 0.00807 0.00957 0.01123 0.01404 0.01636 Eigenvalues --- 0.01808 0.01927 0.02049 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02272 0.02297 0.02421 Eigenvalues --- 0.02499 0.02533 0.03251 0.04662 0.04687 Eigenvalues --- 0.04924 0.05129 0.05471 0.05555 0.05596 Eigenvalues --- 0.05801 0.05958 0.06753 0.06890 0.07332 Eigenvalues --- 0.07450 0.08559 0.08609 0.09831 0.12762 Eigenvalues --- 0.15088 0.15595 0.15776 0.15844 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16085 0.16172 0.16893 0.18334 Eigenvalues --- 0.19014 0.19419 0.20789 0.22014 0.22113 Eigenvalues --- 0.22405 0.22938 0.23276 0.23410 0.23999 Eigenvalues --- 0.24433 0.24681 0.24842 0.24931 0.25012 Eigenvalues --- 0.25136 0.25335 0.25813 0.26087 0.27374 Eigenvalues --- 0.27809 0.29545 0.29822 0.30656 0.31473 Eigenvalues --- 0.32868 0.33636 0.34450 0.34507 0.34538 Eigenvalues --- 0.34637 0.34691 0.34820 0.35336 0.35419 Eigenvalues --- 0.35423 0.35469 0.35492 0.35496 0.35665 Eigenvalues --- 0.35798 0.35965 0.36034 0.36647 0.36917 Eigenvalues --- 0.40295 0.40367 0.41028 0.41964 0.42454 Eigenvalues --- 0.43004 0.44562 0.45513 0.45998 0.46752 Eigenvalues --- 0.46861 0.46963 0.47583 0.47801 0.48100 Eigenvalues --- 0.48463 0.49104 0.49339 0.51109 0.51808 Eigenvalues --- 0.52524 0.53972 0.54379 0.56556 0.59610 Eigenvalues --- 0.63065 0.68225 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.54004575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77151527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14146 D30 0.92730 -0.00000 0.00000 -0.00001 -0.00001 0.92729 D31 3.04348 -0.00000 0.00000 -0.00001 -0.00001 3.04347 D32 -1.12613 -0.00000 0.00000 -0.00001 -0.00001 -1.12614 D33 3.05567 -0.00000 0.00000 -0.00001 -0.00001 3.05566 D34 -1.11134 -0.00000 0.00000 -0.00001 -0.00001 -1.11134 D35 1.00224 -0.00000 0.00000 -0.00001 -0.00001 1.00224 D36 -1.13918 -0.00000 0.00000 -0.00001 -0.00001 -1.13918 D37 0.97700 0.00000 0.00000 -0.00001 -0.00001 0.97700 D38 3.09058 -0.00000 0.00000 -0.00001 -0.00001 3.09058 D39 -1.05418 0.00000 0.00000 -0.00000 -0.00000 -1.05419 D40 1.07412 -0.00000 0.00000 -0.00000 -0.00000 1.07412 D41 3.13849 0.00000 0.00000 -0.00000 -0.00000 3.13849 D42 3.11861 -0.00000 0.00000 -0.00000 -0.00000 3.11861 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02811 0.00000 0.00000 -0.00000 -0.00000 1.02810 D45 1.01244 -0.00000 0.00000 -0.00000 -0.00000 1.01243 D46 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D47 -1.07807 -0.00000 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-0.00000 -0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-9.938844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976546 6.695305 2 9 0 -1.994933 10.815068 2.800228 3 9 0 2.386819 9.360399 -0.036208 4 8 0 1.081048 8.426430 4.479427 5 7 0 1.111864 11.203953 5.090589 6 7 0 2.122268 10.931485 5.941119 7 7 0 2.691579 12.622674 4.552999 8 7 0 -0.489686 7.380881 6.490440 9 7 0 3.765485 4.212477 11.970506 10 6 0 3.042668 11.807023 5.579365 11 6 0 1.468315 12.209216 4.271952 12 6 0 -0.110365 10.433913 5.116125 13 6 0 -0.055275 9.193681 4.184159 14 6 0 -1.352877 8.342783 4.378978 15 6 0 -1.366040 7.118865 3.456110 16 6 0 -1.475982 7.894154 5.808422 17 6 0 -2.183962 7.277340 8.050466 18 6 0 -0.864675 7.031822 7.769171 19 6 0 2.980419 4.692551 11.260194 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115380 6.360375 10.059261 22 6 0 0.815463 5.786749 10.908716 23 6 0 2.015189 5.282250 10.387341 24 6 0 2.268724 5.360295 9.011660 25 6 0 1.328100 5.933283 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505873 0.054367 30 6 0 -0.782586 10.869137 0.796870 31 6 0 -0.895173 10.438614 2.108433 32 1 0 3.999944 11.861944 6.080472 33 1 0 0.813915 12.605642 3.508066 34 1 0 0.898237 7.980066 5.329391 35 1 0 -2.211526 8.977201 4.142405 36 1 0 -2.733960 7.069970 8.957253 37 1 0 -1.029279 6.767054 10.479597 38 1 0 0.623741 5.734232 11.974962 39 1 0 3.197135 4.969690 8.608947 40 1 0 1.518976 5.987417 7.104993 41 1 0 1.958256 8.675597 2.423277 42 1 0 0.459442 10.823628 -0.974780 43 1 0 -1.569421 11.481995 0.371145 44 1 0 -0.941489 11.084454 4.839070 45 1 0 -0.251448 10.109601 6.148625 46 1 0 -0.485090 6.498892 3.638099 47 1 0 -2.260447 6.516998 3.635711 48 1 0 -1.365590 7.427198 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634527 4.241103 4.792525 0.000000 5 N 5.441312 3.879326 5.595378 2.844134 0.000000 6 N 5.930894 5.179777 6.186012 3.081555 1.348539 7 N 7.626732 5.320061 5.638807 4.495296 2.190268 8 N 2.553705 5.260900 7.402021 2.757636 4.374977 9 N 9.342829 12.683478 13.136324 9.004437 10.161481 10 C 7.211362 5.838236 6.160420 4.060323 2.081009 11 C 6.590739 4.012942 5.245918 3.808214 1.344537 12 C 4.083927 3.010026 5.825367 2.419677 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712549 3.806259 5.595062 2.957219 5.049700 16 C 1.734644 4.224959 7.157570 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973230 5.919597 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567643 12.237233 7.970462 9.162635 20 C 3.979691 7.629875 9.467409 4.744953 6.048051 21 C 4.695275 8.721844 10.824955 6.069150 7.046565 22 C 6.069271 9.946351 11.620306 6.955157 7.955159 23 C 6.759254 10.210653 11.199098 6.757362 7.996133 24 C 6.292593 9.301354 9.893366 5.599365 7.131722 25 C 4.977815 7.982399 8.956727 4.461383 6.108613 26 C 5.260834 2.372492 3.623977 2.357389 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654776 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945753 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602073 1.352690 4.066142 3.684555 3.675214 32 H 7.998600 6.913357 6.802476 4.783938 3.123112 33 H 6.772246 3.405410 5.056433 4.298919 2.134920 34 H 4.097114 4.775388 5.736799 0.977293 3.239770 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036986 6.843337 37 H 4.419135 8.734506 11.356819 6.573359 7.301504 38 H 6.765952 10.809629 12.669876 7.977476 8.806288 39 H 7.118199 9.739980 9.730038 5.786174 7.456086 40 H 4.921981 7.361031 7.945245 3.610286 5.606765 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990101 6.112200 43 H 7.364059 2.554662 4.507654 5.765365 5.435048 44 H 4.146951 2.310668 6.149662 3.359328 2.072149 45 H 3.494187 3.840467 6.765643 2.719344 2.043445 46 H 4.204445 4.648766 5.471437 2.622217 5.176638 47 H 3.462233 4.386563 6.570008 3.939971 5.954552 48 H 4.608821 3.468106 4.877587 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175987 11.265172 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952200 0.000000 11 C 2.201448 1.321481 5.662886 11.335456 2.085588 12 C 2.431634 3.599816 3.369515 10.035488 3.470106 13 C 3.293716 4.408996 2.965450 10.001890 4.286421 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169197 10.357344 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028742 8.035905 2.305422 7.756031 7.344523 18 C 5.241276 7.365347 1.377538 6.858448 6.547146 19 C 8.243378 10.390223 6.482229 1.162473 9.104472 20 C 5.629714 7.866676 2.461138 5.389761 6.853436 21 C 6.546847 8.798542 3.730686 4.829848 7.727141 22 C 7.270011 9.520757 4.875021 3.508327 8.343028 23 C 7.189868 9.401004 5.085714 2.591209 8.169762 24 C 6.363004 8.532327 4.248310 3.508925 7.344381 25 C 5.530347 7.726344 2.867734 4.831033 6.645053 26 C 4.018421 4.363597 4.421630 11.335523 4.647809 27 C 4.390759 4.473066 5.177743 11.501337 4.770332 28 C 5.474869 5.047114 6.527004 12.814542 5.615803 29 C 6.166531 5.501614 7.202097 13.905511 6.288495 30 C 5.908076 5.408625 6.683597 13.778469 6.195519 31 C 4.902791 4.859097 5.358745 12.559738 5.424621 32 H 2.100200 2.150279 6.356476 9.657216 1.081898 33 H 3.230222 2.148906 6.155652 12.278838 3.145697 34 H 3.253204 5.037130 1.906145 8.155994 4.393936 35 H 5.082949 6.123602 3.320578 10.941043 6.138347 36 H 6.898646 8.925607 3.349417 7.712830 8.198733 37 H 6.918996 9.124562 4.072016 5.633688 8.123688 38 H 8.103350 10.334995 5.833623 3.490891 9.145144 39 H 6.619338 8.676086 4.888206 3.492345 7.480063 40 H 5.114917 7.205159 2.520742 5.645390 6.206206 41 H 4.182241 4.544546 4.920419 10.692759 4.576316 42 H 7.113809 6.226985 8.275437 14.906967 7.113152 43 H 6.704942 6.078255 7.445182 14.691912 6.964378 44 H 3.259528 3.955647 4.080147 10.965266 4.116267 45 H 2.520532 4.186045 2.760346 9.209024 3.749200 46 H 5.634722 6.959093 2.985595 9.629335 6.662570 47 H 6.634063 7.914750 3.468626 10.539994 7.738552 48 H 6.076987 6.932217 4.175833 11.318496 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206920 4.782689 4.811653 3.912250 4.669285 18 C 6.669242 4.379710 4.263927 3.667474 4.342976 19 C 10.374114 8.959116 8.918850 8.913629 9.256480 20 C 7.385876 5.359527 5.276054 4.929758 5.473960 21 C 8.379140 6.405336 6.522888 6.142227 6.763214 22 C 9.258560 7.483809 7.588481 7.339788 7.878758 23 C 9.256345 7.670940 7.620077 7.537317 7.927662 24 C 8.367389 6.824723 6.587911 6.593403 6.867911 25 C 7.389787 5.626422 5.332746 5.231840 5.558185 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723696 3.582587 2.532686 3.619728 3.661337 28 C 4.385125 4.722756 3.806953 4.766762 4.653961 29 C 4.687404 5.081902 4.350867 5.121834 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628142 7.627442 33 H 1.081163 2.855968 3.585257 4.860601 5.904204 34 H 4.396462 2.661602 1.921875 2.470296 3.062320 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125455 5.740525 5.870939 4.948540 5.668877 37 H 8.624961 6.561790 6.816872 6.309135 7.040351 38 H 10.098272 8.346829 8.551343 8.271066 8.857047 39 H 8.614469 7.279910 6.928132 7.069158 7.210634 40 H 6.836628 5.136309 4.614073 4.607217 4.787258 41 H 4.017973 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172667 6.057263 43 H 4.997297 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068390 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281202 6.755866 27 C 4.868284 7.230036 6.544862 10.512409 7.360062 28 C 6.122625 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538872 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606900 11.480078 7.760467 32 H 6.767802 7.946079 7.060192 8.903323 7.156331 33 H 5.721309 7.616525 7.214024 11.287437 8.078927 34 H 2.423585 4.171093 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591098 2.151776 41 H 4.885063 7.125893 6.264943 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915459 10.609268 43 H 6.515007 8.776603 8.662072 13.615028 9.866119 44 H 3.376883 5.133314 5.001521 9.872620 6.121880 45 H 2.554100 3.920881 3.531988 8.118961 4.475601 46 H 2.763860 4.791777 4.182565 8.565568 5.078201 47 H 2.689352 4.480405 4.393030 9.430165 5.579018 48 H 3.434340 5.703705 5.399250 10.233844 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030053 9.070262 9.022086 7.912750 6.702728 27 C 8.693426 9.600045 9.352070 8.129130 7.045209 28 C 10.076187 10.982957 10.710592 9.465829 8.406498 29 C 10.839129 11.845548 11.699427 10.509322 9.368642 30 C 10.323081 11.429517 11.446309 10.350874 9.121089 31 C 8.969715 10.100055 10.178341 9.135322 7.873672 32 H 7.939391 8.388138 8.110533 7.338966 6.830648 33 H 9.098632 10.063146 10.119266 9.214177 8.156406 34 H 5.101224 5.995528 5.840261 4.722344 3.528227 35 H 6.800794 8.069982 8.397440 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244299 9.036265 8.657041 7.382032 6.399436 42 H 11.916422 12.911792 12.736758 11.526078 10.407394 43 H 11.054629 12.213267 12.313019 11.263439 10.001016 44 H 7.088708 8.245796 8.555163 7.777015 6.541163 45 H 5.419252 6.517961 6.812318 6.091317 4.901661 46 H 6.433288 7.420273 7.299581 6.144513 4.914675 47 H 6.774056 7.930390 8.086419 7.124056 5.812616 48 H 7.826015 8.928282 8.927714 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600743 6.418599 7.181787 7.195464 33 H 3.147772 3.670815 4.079412 4.070081 3.593724 34 H 3.193343 3.609399 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335487 9.140095 10.509886 11.159207 10.518704 38 H 10.049679 10.625031 12.010153 12.843364 12.381226 39 H 8.134252 8.165529 9.447839 10.583799 10.567412 40 H 5.881475 6.107346 7.446177 8.457390 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438112 5.221123 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923813 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971950 0.000000 35 H 2.829409 7.117599 4.766682 3.474743 0.000000 36 H 7.850811 8.751249 8.539597 5.213685 5.205115 37 H 9.141922 8.402577 9.278400 5.631281 6.814870 38 H 11.035702 9.148368 10.905997 7.020166 8.938934 39 H 9.429358 7.385178 9.487174 5.010267 8.078598 40 H 7.113852 6.458709 7.565441 2.740206 5.624267 41 H 3.368889 5.262734 4.234564 3.170631 4.520337 42 H 3.389604 7.961773 4.837058 6.929715 6.060441 43 H 2.135748 7.984898 4.096724 6.552637 4.572603 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554964 3.024757 46 H 4.246111 7.405609 6.244735 2.639685 3.062175 47 H 4.424435 8.587072 6.821992 3.871228 2.512316 48 H 3.062600 7.870496 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801828 10.083018 7.316493 5.416433 42 H 11.087517 12.242337 13.914911 11.559038 9.475984 43 H 9.723341 11.167060 13.133747 11.532196 9.223519 44 H 6.023990 7.103745 9.055152 8.290387 6.096563 45 H 4.826035 5.525844 7.338666 6.660675 4.587095 46 H 5.803184 6.868343 8.444969 6.372328 4.036984 47 H 5.371107 6.958238 8.858576 7.544033 5.157559 48 H 6.700434 8.105760 9.917399 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082746 1.772408 0.000000 46 H 3.490527 6.393288 6.056408 4.762143 4.403924 47 H 4.891523 6.870334 5.982149 4.904016 4.822614 48 H 3.550591 5.129142 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615705066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000013 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2790 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000043 0.000000598 0.000000199 2 9 0.000000293 0.000001056 0.000000637 3 9 -0.000000321 0.000000513 -0.000000037 4 8 -0.000000127 0.000000018 -0.000000138 5 7 0.000000653 -0.000000022 0.000000281 6 7 0.000000747 -0.000000625 0.000000445 7 7 0.000000715 -0.000000458 0.000000483 8 7 -0.000000260 0.000000010 -0.000000122 9 7 -0.000000509 -0.000001994 -0.000001161 10 6 0.000000799 -0.000000712 0.000000305 11 6 0.000000857 0.000000095 0.000000559 12 6 0.000000414 0.000000059 0.000000378 13 6 0.000000121 0.000000321 0.000000172 14 6 -0.000000141 0.000000581 0.000000154 15 6 -0.000000531 0.000000749 -0.000000106 16 6 -0.000000068 0.000000417 0.000000002 17 6 -0.000000021 0.000000171 -0.000000026 18 6 -0.000000151 -0.000000194 -0.000000052 19 6 -0.000000120 -0.000001879 -0.000000699 20 6 -0.000000208 -0.000000514 -0.000000312 21 6 -0.000000107 -0.000000706 -0.000000466 22 6 -0.000000262 -0.000001033 -0.000000512 23 6 -0.000000474 -0.000001234 -0.000000810 24 6 -0.000000455 -0.000001116 -0.000000956 25 6 -0.000000413 -0.000000733 -0.000000547 26 6 0.000000029 0.000000569 0.000000221 27 6 -0.000000105 0.000000433 0.000000020 28 6 -0.000000161 0.000000628 0.000000159 29 6 -0.000000023 0.000000991 0.000000356 30 6 0.000000154 0.000001124 0.000000498 31 6 0.000000152 0.000000933 0.000000456 32 1 0.000000882 -0.000001018 0.000000271 33 1 0.000000843 0.000000211 0.000000761 34 1 -0.000000207 -0.000000091 -0.000000107 35 1 -0.000000009 0.000000878 0.000000322 36 1 -0.000000001 0.000000110 0.000000028 37 1 0.000000065 -0.000000559 -0.000000188 38 1 -0.000000040 -0.000001252 -0.000000502 39 1 -0.000000556 -0.000001322 -0.000000897 40 1 -0.000000482 -0.000000625 -0.000000562 41 1 -0.000000256 0.000000170 -0.000000127 42 1 -0.000000037 0.000001140 0.000000413 43 1 0.000000243 0.000001393 0.000000720 44 1 0.000000572 0.000000418 0.000000560 45 1 0.000000449 0.000000035 0.000000388 46 1 -0.000000674 0.000000538 -0.000000299 47 1 -0.000000668 0.000000961 -0.000000129 48 1 -0.000000556 0.000000970 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000056 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= -2.96D-11 DEPred=-9.94D-12 R= 2.97D+00 Trust test= 2.97D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00291 0.00324 0.00410 0.00653 Eigenvalues --- 0.00813 0.00964 0.01134 0.01403 0.01636 Eigenvalues --- 0.01807 0.01927 0.02051 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02190 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02273 0.02297 0.02424 Eigenvalues --- 0.02499 0.02534 0.03255 0.04666 0.04687 Eigenvalues --- 0.04964 0.05137 0.05470 0.05553 0.05596 Eigenvalues --- 0.05826 0.05991 0.06752 0.06894 0.07351 Eigenvalues --- 0.07446 0.08571 0.08607 0.09847 0.12754 Eigenvalues --- 0.15038 0.15593 0.15786 0.15861 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16085 0.16172 0.16875 0.18438 Eigenvalues --- 0.19043 0.19414 0.20786 0.22020 0.22200 Eigenvalues --- 0.22476 0.22939 0.23277 0.23421 0.23994 Eigenvalues --- 0.24443 0.24674 0.24841 0.24930 0.25012 Eigenvalues --- 0.25136 0.25335 0.25812 0.26116 0.27322 Eigenvalues --- 0.27803 0.29543 0.29810 0.30626 0.31463 Eigenvalues --- 0.32864 0.33636 0.34454 0.34507 0.34542 Eigenvalues --- 0.34659 0.34691 0.34821 0.35336 0.35419 Eigenvalues --- 0.35425 0.35468 0.35493 0.35495 0.35664 Eigenvalues --- 0.35802 0.35964 0.36031 0.36652 0.36922 Eigenvalues --- 0.40306 0.40370 0.41110 0.41982 0.42454 Eigenvalues --- 0.42997 0.44582 0.45515 0.45979 0.46740 Eigenvalues --- 0.46866 0.46961 0.47581 0.47797 0.48099 Eigenvalues --- 0.48449 0.49087 0.49355 0.51134 0.51826 Eigenvalues --- 0.52564 0.53975 0.54393 0.56544 0.59606 Eigenvalues --- 0.63032 0.68238 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.15305078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78106286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00001 0.00001 3.11115 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00001 -0.00001 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04392 D14 -1.56102 0.00000 0.00000 0.00002 0.00002 -1.56101 D15 2.57659 0.00000 0.00000 0.00002 0.00002 2.57660 D16 0.53644 0.00000 0.00000 0.00002 0.00002 0.53646 D17 1.54051 0.00000 0.00000 0.00002 0.00002 1.54053 D18 -0.60507 0.00000 0.00000 0.00003 0.00003 -0.60504 D19 -2.64521 0.00000 0.00000 0.00003 0.00003 -2.64519 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 -0.00000 -0.00000 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0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 -0.00000 -0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 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-0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.569657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964474 7.976559 6.695306 2 9 0 -1.994933 10.815055 2.800226 3 9 0 2.386838 9.360421 -0.036200 4 8 0 1.081055 8.426430 4.479428 5 7 0 1.111850 11.203961 5.090586 6 7 0 2.122270 10.931493 5.941098 7 7 0 2.691534 12.622721 4.553004 8 7 0 -0.489682 7.380869 6.490436 9 7 0 3.765468 4.212443 11.970506 10 6 0 3.042650 11.807054 5.579348 11 6 0 1.468272 12.209248 4.271965 12 6 0 -0.110369 10.433906 5.116127 13 6 0 -0.055270 9.193677 4.184159 14 6 0 -1.352869 8.342772 4.378974 15 6 0 -1.366022 7.118852 3.456108 16 6 0 -1.475976 7.894147 5.808418 17 6 0 -2.183953 7.277355 8.050470 18 6 0 -0.864670 7.031823 7.769171 19 6 0 2.980406 4.692524 11.260194 20 6 0 0.122900 6.437259 8.679396 21 6 0 -0.115351 6.360432 10.059269 22 6 0 0.815488 5.786799 10.908725 23 6 0 2.015181 5.282232 10.387341 24 6 0 2.268689 5.360217 9.011651 25 6 0 1.328070 5.933213 8.170911 26 6 0 0.068886 9.646684 2.734785 27 6 0 1.185289 9.289565 1.978185 28 6 0 1.299781 9.720099 0.665692 29 6 0 0.335911 10.505881 0.054371 30 6 0 -0.782580 10.869136 0.796871 31 6 0 -0.895169 10.438609 2.108432 32 1 0 3.999933 11.861981 6.080442 33 1 0 0.813855 12.605678 3.508097 34 1 0 0.898243 7.980062 5.329391 35 1 0 -2.211520 8.977185 4.142396 36 1 0 -2.733949 7.069993 8.957260 37 1 0 -1.029223 6.767167 10.479609 38 1 0 0.623787 5.734330 11.974977 39 1 0 3.197075 4.969559 8.608932 40 1 0 1.518925 5.987302 7.104979 41 1 0 1.958270 8.675610 2.423282 42 1 0 0.459454 10.823638 -0.974775 43 1 0 -1.569418 11.481990 0.371145 44 1 0 -0.941501 11.084438 4.839076 45 1 0 -0.251445 10.109591 6.148628 46 1 0 -0.485071 6.498883 3.638103 47 1 0 -2.260428 6.516983 3.635706 48 1 0 -1.365568 7.427183 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916169 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441293 3.879317 5.595371 2.844142 0.000000 6 N 5.930888 5.179768 6.185981 3.081550 1.348539 7 N 7.626710 5.320043 5.638815 4.495321 2.190268 8 N 2.553706 5.260900 7.402025 2.757638 4.374988 9 N 9.342828 12.683484 13.136335 9.004444 10.161512 10 C 7.211352 5.838222 6.160397 4.060332 2.081009 11 C 6.590711 4.012927 5.245938 3.808240 1.344537 12 C 4.083904 3.010026 5.825366 2.419677 1.444803 13 C 4.031216 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712562 3.806262 5.595070 2.957217 5.049702 16 C 1.734644 4.224955 7.157573 2.930520 4.262276 17 C 1.713058 6.333728 9.519744 4.973227 5.919583 18 C 2.540648 6.346712 8.770318 4.068560 5.337432 19 C 8.183196 11.567647 12.237242 7.970469 9.162662 20 C 3.979691 7.629873 9.467413 4.744955 6.048060 21 C 4.695276 8.721824 10.824943 6.069132 7.046532 22 C 6.069272 9.946335 11.620296 6.955144 7.955137 23 C 6.759252 10.210655 11.199105 6.757367 7.996155 24 C 6.292591 9.301373 9.893392 5.599391 7.131786 25 C 4.977812 7.982418 8.956752 4.461411 6.108677 26 C 5.260828 2.372493 3.623977 2.357390 3.010430 27 C 6.418391 3.621696 2.346591 2.648034 3.654771 28 C 7.588152 4.075574 1.343024 4.033114 4.670852 29 C 7.835306 3.614989 2.350868 4.945754 5.143235 30 C 6.922369 2.342254 3.607692 4.795954 4.704994 31 C 5.602064 1.352690 4.066142 3.684555 3.675205 32 H 7.998596 6.913342 6.802441 4.783942 3.123112 33 H 6.772209 3.405393 5.056482 4.298952 2.134920 34 H 4.097111 4.775388 5.736800 0.977293 3.239781 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447742 7.244357 10.599568 6.036982 6.843320 37 H 4.419138 8.734468 11.356790 6.573325 7.301432 38 H 6.765955 10.809604 12.669857 7.977453 8.806243 39 H 7.118195 9.740013 9.730080 5.786217 7.456185 40 H 4.921975 7.361066 7.945290 3.610345 5.606872 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869006 4.502745 2.595522 5.990102 6.112190 43 H 7.364050 2.554662 4.507654 5.765366 5.435037 44 H 4.146917 2.310670 6.149666 3.359328 2.072148 45 H 3.494168 3.840472 6.765640 2.719341 2.043446 46 H 4.204457 4.648771 5.471450 2.622217 5.176643 47 H 3.462253 4.386564 6.570016 3.939970 5.954553 48 H 4.608832 3.468113 4.877593 3.358013 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441959 6.430458 0.000000 9 N 9.176029 11.265232 7.627345 0.000000 10 C 1.320821 1.357194 5.735728 9.952261 0.000000 11 C 2.201448 1.321481 5.662901 11.335499 2.085588 12 C 2.431635 3.599816 3.369516 10.035498 3.470107 13 C 3.293709 4.409004 2.965451 10.001896 4.286421 14 C 4.606333 5.891132 2.475606 10.044320 5.723874 15 C 5.734073 6.925281 3.169191 10.357334 6.776709 16 C 4.710674 6.426789 1.304369 8.888138 5.981747 17 C 6.028742 8.035893 2.305422 7.756029 7.344522 18 C 5.241287 7.365355 1.377538 6.858447 6.547160 19 C 8.243417 10.390278 6.482230 1.162473 9.104528 20 C 5.629734 7.866698 2.461138 5.389760 6.853462 21 C 6.546823 8.798513 3.730681 4.829849 7.727119 22 C 7.269998 9.520743 4.875018 3.508328 8.343020 23 C 7.189903 9.401049 5.085713 2.591209 8.169810 24 C 6.363085 8.532426 4.248314 3.508925 7.344483 25 C 5.530427 7.726435 2.867739 4.831033 6.645148 26 C 4.018403 4.363599 4.421632 11.335530 4.647797 27 C 4.390733 4.473075 5.177746 11.501346 4.770317 28 C 5.474840 5.047117 6.527007 12.814551 5.615781 29 C 6.166504 5.501606 7.202100 13.905520 6.288470 30 C 5.908055 5.408611 6.683598 13.778477 6.195496 31 C 4.902775 4.859086 5.358746 12.559745 5.424603 32 H 2.100200 2.150279 6.356501 9.657291 1.081898 33 H 3.230222 2.148906 6.155663 12.278875 3.145697 34 H 3.253210 5.037157 1.906147 8.156001 4.393954 35 H 5.082950 6.123599 3.320579 10.941045 6.138346 36 H 6.898644 8.925588 3.349417 7.712825 8.198728 37 H 6.918932 9.124483 4.072006 5.633689 8.123619 38 H 8.103312 10.334950 5.833618 3.490891 9.145106 39 H 6.619457 8.676232 4.888213 3.492345 7.480212 40 H 5.115043 7.205301 2.520752 5.645391 6.206352 41 H 4.182216 4.544566 4.920424 10.692769 4.576306 42 H 7.113781 6.226975 8.275439 14.906976 7.113124 43 H 6.704922 6.078233 7.445183 14.691919 6.964354 44 H 3.259531 3.955641 4.080142 10.965271 4.116266 45 H 2.520539 4.186044 2.760347 9.209029 3.749204 46 H 5.634718 6.959113 2.985586 9.629321 6.662578 47 H 6.634062 7.914758 3.468620 10.539982 7.738556 48 H 6.076977 6.932225 4.175828 11.318486 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379728 1.552343 0.000000 14 C 4.787476 2.541661 1.563891 0.000000 15 C 5.883110 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965556 2.519008 1.503240 2.479221 17 C 7.206901 4.782670 4.811646 3.912250 4.669293 18 C 6.669243 4.379701 4.263924 3.667474 4.342976 19 C 10.374152 8.959125 8.918855 8.913629 9.256471 20 C 7.385888 5.359523 5.276054 4.929758 5.473956 21 C 8.379105 6.405300 6.522868 6.142221 6.763218 22 C 9.258539 7.483782 7.588466 7.339783 7.878759 23 C 9.256375 7.670945 7.620081 7.537317 7.927654 24 C 8.367468 6.824759 6.587934 6.593407 6.867895 25 C 7.389861 5.626460 5.332771 5.231844 5.558169 26 C 3.299688 2.514486 1.523586 2.534744 2.994863 27 C 3.723716 3.582586 2.532686 3.619729 3.661343 28 C 4.385141 4.722755 3.806953 4.766764 4.653968 29 C 4.687409 5.081901 4.350867 5.121836 5.093168 30 C 4.351841 4.392866 3.848359 4.420317 4.634283 31 C 3.660859 3.108402 2.562017 3.123680 3.613686 32 H 3.130573 4.456892 5.211565 6.628146 7.627443 33 H 1.081163 2.855966 3.585274 4.860605 5.904221 34 H 4.396487 2.661603 1.921875 2.470294 3.062314 35 H 4.899376 2.735877 2.167493 1.093495 2.153894 36 H 8.125429 5.740504 5.870932 4.948540 5.668887 37 H 8.624881 6.561723 6.816834 6.309123 7.040361 38 H 10.098224 8.346785 8.551319 8.271059 8.857052 39 H 8.614589 7.279970 6.928170 7.069166 7.210611 40 H 6.836749 5.136381 4.614121 4.607227 4.787231 41 H 4.018000 3.823910 2.724596 3.859942 3.813285 42 H 5.519593 6.129900 5.434732 6.172668 6.057271 43 H 4.997286 5.073673 4.697669 5.095515 5.347461 44 H 2.719158 1.091206 2.188447 2.810275 4.221219 45 H 3.299674 1.091393 2.176355 2.732482 4.175699 46 H 6.068411 4.220115 2.782952 2.168384 1.092501 47 H 6.834466 4.707090 3.511156 2.170166 1.092915 48 H 5.862938 4.236879 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719461 3.025746 2.501359 3.715892 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203288 4.267250 1.428736 2.798552 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240633 5.749266 10.281209 6.755866 27 C 4.868285 7.230036 6.544864 10.512417 7.360064 28 C 6.122627 8.522813 7.897537 11.846708 8.739654 29 C 6.573670 8.983913 8.545678 12.898020 9.538874 30 C 5.869153 8.214586 7.958937 12.719738 9.088214 31 C 4.527860 6.852905 6.606897 11.480084 7.760466 32 H 6.767812 7.946084 7.060212 8.903392 7.156365 33 H 5.721305 7.616497 7.214018 11.287469 8.078933 34 H 2.423585 4.171091 3.155875 7.093500 3.768811 35 H 2.118874 4.261833 4.330350 9.796809 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825940 2.737592 2.728296 4.581549 2.162636 38 H 6.862963 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881604 4.632052 2.674487 3.407296 40 H 3.779756 4.033546 2.685833 4.591099 2.151775 41 H 4.885066 7.125894 6.264946 9.746833 6.893313 42 H 7.638031 10.050809 9.622253 13.915467 10.609270 43 H 6.515005 8.776596 8.662069 13.615033 9.866118 44 H 3.376869 5.133285 5.001505 9.872623 6.121869 45 H 2.554097 3.920861 3.531977 8.118965 4.475595 46 H 2.763860 4.791784 4.182564 8.565555 5.078195 47 H 2.689354 4.480419 4.393033 9.430154 5.579016 48 H 3.434341 5.703712 5.399249 10.233834 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030035 9.070249 9.022090 7.912773 6.702751 27 C 8.693411 9.600034 9.352076 8.129155 7.045235 28 C 10.076173 10.982946 10.710598 9.465854 8.406522 29 C 10.839113 11.845535 11.699432 10.509345 9.368665 30 C 10.323063 11.429504 11.446313 10.350896 9.121110 31 C 8.969697 10.100041 10.178344 9.135343 7.873693 32 H 7.939375 8.388137 8.110593 7.339082 6.830754 33 H 9.098592 10.063121 10.119291 9.214247 8.156472 34 H 5.101208 5.995516 5.840265 4.722367 3.528254 35 H 6.800787 8.069978 8.397441 7.540847 6.166311 36 H 2.928303 4.248918 5.272140 5.287030 4.290759 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244286 9.036255 8.657048 7.382059 6.399463 42 H 11.916406 12.911780 12.736763 11.526101 10.407416 43 H 11.054611 12.213253 12.313022 11.263459 10.001035 44 H 7.088666 8.245764 8.555163 7.777044 6.541192 45 H 5.419210 6.517929 6.812319 6.091349 4.901697 46 H 6.433291 7.420273 7.299569 6.144491 4.914653 47 H 6.774070 7.930399 8.086409 7.124029 5.812589 48 H 7.826017 8.928281 8.927706 7.816105 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617303 5.600720 6.418567 7.181754 7.195436 33 H 3.147798 3.670858 4.079455 4.070111 3.593735 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762217 4.039764 4.996861 5.053540 4.100474 36 H 7.294820 8.306287 9.593963 10.024509 9.210498 37 H 8.335452 9.140064 10.509855 11.159174 10.518669 38 H 10.049656 10.625010 12.010132 12.843341 12.381202 39 H 8.134290 8.165570 9.447879 10.583838 10.567448 40 H 5.881520 6.107394 7.446221 8.457431 8.301894 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741543 3.991178 4.929696 4.985971 4.051053 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321371 3.651484 4.732564 5.438123 5.221132 47 H 4.004047 4.723087 5.635248 5.956361 5.402245 48 H 2.662853 3.187455 3.923819 4.232241 3.844722 31 32 33 34 35 31 C 0.000000 32 H 6.462575 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025322 4.971977 0.000000 35 H 2.829408 7.117599 4.766675 3.474742 0.000000 36 H 7.850804 8.751251 8.539561 5.213682 5.205115 37 H 9.141885 8.402513 9.278315 5.631251 6.814857 38 H 11.035678 9.148334 10.905944 7.020147 8.938926 39 H 9.429394 7.385345 9.487285 5.010305 8.078608 40 H 7.113892 6.458864 7.565552 2.740264 5.624279 41 H 3.368889 5.262715 4.234613 3.170633 4.520337 42 H 3.389604 7.961736 4.837086 6.929716 6.060439 43 H 2.135748 7.984869 4.096722 6.552637 4.572600 44 H 2.806360 5.153964 2.677117 3.641733 2.557112 45 H 4.104365 4.598885 3.786518 2.554961 3.024764 46 H 4.246118 7.405613 6.244763 2.639679 3.062176 47 H 4.424438 8.587076 6.822002 3.871224 2.512314 48 H 3.062607 7.870489 5.725157 3.737167 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305503 0.000000 38 H 4.707973 2.456689 0.000000 39 H 6.301603 4.959075 4.305455 0.000000 40 H 4.763412 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801800 10.082998 7.316537 5.416484 42 H 11.087514 12.242305 13.914889 11.559077 9.476024 43 H 9.723333 11.167023 13.133722 11.532231 9.223555 44 H 6.023958 7.103671 9.055102 8.290439 6.096622 45 H 4.826012 5.525771 7.338617 6.660730 4.587165 46 H 5.803193 6.868354 8.444974 6.372298 4.036947 47 H 5.371124 6.958266 8.858594 7.543994 5.157511 48 H 6.700444 8.105766 9.917402 8.081591 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985946 4.529319 0.000000 45 H 4.562603 7.194310 6.082749 1.772408 0.000000 46 H 3.490537 6.393300 6.056416 4.762140 4.403922 47 H 4.891529 6.870340 5.982152 4.904010 4.822616 48 H 3.550593 5.129150 4.542117 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9610654988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000027 0.000011 -0.000017 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000036 0.000000515 0.000000303 2 9 0.000000385 0.000001024 0.000000598 3 9 -0.000000255 0.000000474 -0.000000078 4 8 -0.000000027 -0.000000032 -0.000000210 5 7 0.000000570 -0.000000208 0.000000560 6 7 0.000000481 -0.000000340 0.000000205 7 7 0.000001212 -0.000000338 0.000000516 8 7 -0.000000084 -0.000000009 -0.000000172 9 7 -0.000000442 -0.000002028 -0.000001110 10 6 0.000000789 -0.000000756 0.000000325 11 6 0.000000619 -0.000000289 0.000000646 12 6 0.000000594 0.000000223 0.000000310 13 6 0.000000003 0.000000536 0.000000119 14 6 -0.000000193 0.000000428 0.000000060 15 6 -0.000000532 0.000000880 -0.000000052 16 6 -0.000000257 0.000000423 0.000000151 17 6 -0.000000117 0.000000205 -0.000000047 18 6 -0.000000121 -0.000000100 -0.000000170 19 6 -0.000000498 -0.000001624 -0.000001032 20 6 -0.000000193 -0.000000548 -0.000000462 21 6 -0.000000100 -0.000000727 -0.000000343 22 6 -0.000000085 -0.000001184 -0.000000559 23 6 -0.000000286 -0.000001343 -0.000000723 24 6 -0.000000438 -0.000001097 -0.000000642 25 6 -0.000000425 -0.000000703 -0.000000561 26 6 0.000000031 0.000000521 0.000000236 27 6 -0.000000137 0.000000397 0.000000096 28 6 -0.000000250 0.000000680 0.000000134 29 6 0.000000038 0.000000967 0.000000343 30 6 0.000000123 0.000001110 0.000000609 31 6 0.000000045 0.000000950 0.000000465 32 1 0.000000887 -0.000000998 0.000000262 33 1 0.000000796 0.000000307 0.000000641 34 1 -0.000000121 -0.000000225 0.000000007 35 1 -0.000000008 0.000000878 0.000000324 36 1 -0.000000067 0.000000103 0.000000016 37 1 0.000000015 -0.000000617 -0.000000180 38 1 -0.000000095 -0.000001275 -0.000000555 39 1 -0.000000583 -0.000001240 -0.000000916 40 1 -0.000000437 -0.000000569 -0.000000576 41 1 -0.000000258 0.000000146 -0.000000112 42 1 -0.000000044 0.000001143 0.000000405 43 1 0.000000251 0.000001397 0.000000705 44 1 0.000000573 0.000000436 0.000000628 45 1 0.000000462 0.000000026 0.000000306 46 1 -0.000000649 0.000000539 -0.000000287 47 1 -0.000000658 0.000000962 -0.000000130 48 1 -0.000000551 0.000000978 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000062 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= -2.73D-12 DEPred=-2.57D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00302 0.00324 0.00414 0.00671 Eigenvalues --- 0.00805 0.00957 0.01123 0.01408 0.01635 Eigenvalues --- 0.01808 0.01927 0.02050 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02190 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02272 0.02298 0.02421 Eigenvalues --- 0.02499 0.02534 0.03250 0.04660 0.04689 Eigenvalues --- 0.04922 0.05128 0.05472 0.05555 0.05595 Eigenvalues --- 0.05797 0.05963 0.06753 0.06889 0.07338 Eigenvalues --- 0.07452 0.08554 0.08609 0.09828 0.12765 Eigenvalues --- 0.15104 0.15592 0.15777 0.15853 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16085 0.16175 0.16905 0.18341 Eigenvalues --- 0.19011 0.19412 0.20777 0.22014 0.22092 Eigenvalues --- 0.22407 0.22937 0.23281 0.23413 0.24001 Eigenvalues --- 0.24427 0.24682 0.24843 0.24932 0.25014 Eigenvalues --- 0.25135 0.25335 0.25814 0.26088 0.27391 Eigenvalues --- 0.27811 0.29546 0.29824 0.30661 0.31473 Eigenvalues --- 0.32870 0.33646 0.34448 0.34507 0.34536 Eigenvalues --- 0.34635 0.34691 0.34820 0.35336 0.35419 Eigenvalues --- 0.35424 0.35472 0.35492 0.35495 0.35665 Eigenvalues --- 0.35799 0.35965 0.36034 0.36662 0.36924 Eigenvalues --- 0.40288 0.40372 0.41066 0.41977 0.42452 Eigenvalues --- 0.43003 0.44565 0.45513 0.45971 0.46745 Eigenvalues --- 0.46859 0.46964 0.47591 0.47803 0.48099 Eigenvalues --- 0.48449 0.49126 0.49345 0.51087 0.51785 Eigenvalues --- 0.52513 0.53969 0.54371 0.56562 0.59611 Eigenvalues --- 0.63086 0.68220 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.67797830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75331039D-03 Quartic linear search produced a step of -0.44764. 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 3.27800 -0.00000 -0.00000 0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 -0.00000 0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 0.00000 2.19676 R16 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05040 0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 -0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 -0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 -0.00000 0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 0.00000 1.95977 A9 2.01002 0.00000 -0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89536 -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=-2.013334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976551 6.695304 2 9 0 -1.994933 10.815061 2.800228 3 9 0 2.386830 9.360411 -0.036203 4 8 0 1.081051 8.426429 4.479428 5 7 0 1.111856 11.203957 5.090588 6 7 0 2.122271 10.931488 5.941106 7 7 0 2.691555 12.622699 4.553001 8 7 0 -0.489685 7.380875 6.490438 9 7 0 3.765477 4.212462 11.970506 10 6 0 3.042660 11.807038 5.579353 11 6 0 1.468291 12.209234 4.271960 12 6 0 -0.110366 10.433909 5.116127 13 6 0 -0.055272 9.193679 4.184159 14 6 0 -1.352873 8.342777 4.378976 15 6 0 -1.366030 7.118858 3.456109 16 6 0 -1.475979 7.894150 5.808420 17 6 0 -2.183958 7.277346 8.050467 18 6 0 -0.864673 7.031822 7.769171 19 6 0 2.980413 4.692539 11.260194 20 6 0 0.122898 6.437260 8.679396 21 6 0 -0.115364 6.360407 10.059265 22 6 0 0.815477 5.786779 10.908721 23 6 0 2.015185 5.282242 10.387341 24 6 0 2.268704 5.360253 9.011655 25 6 0 1.328083 5.933244 8.170914 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299775 9.720094 0.665690 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782582 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999941 11.861961 6.080451 33 1 0 0.813880 12.605664 3.508086 34 1 0 0.898240 7.980063 5.329392 35 1 0 -2.211523 8.977193 4.142400 36 1 0 -2.733956 7.069978 8.957255 37 1 0 -1.029248 6.767118 10.479603 38 1 0 0.623767 5.734289 11.974971 39 1 0 3.197102 4.969618 8.608939 40 1 0 1.518946 5.987352 7.104985 41 1 0 1.958264 8.675604 2.423280 42 1 0 0.459449 10.823635 -0.974776 43 1 0 -1.569419 11.481993 0.371146 44 1 0 -0.941496 11.084445 4.839075 45 1 0 -0.251446 10.109595 6.148627 46 1 0 -0.485080 6.498887 3.638101 47 1 0 -2.260437 6.516990 3.635707 48 1 0 -1.365577 7.427191 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441304 3.879321 5.595374 2.844139 0.000000 6 N 5.930894 5.179772 6.185992 3.081551 1.348539 7 N 7.626722 5.320050 5.638810 4.495310 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374983 9 N 9.342828 12.683480 13.136328 9.004439 10.161495 10 C 7.211360 5.838227 6.160403 4.060328 2.081009 11 C 6.590726 4.012933 5.245930 3.808229 1.344537 12 C 4.083916 3.010026 5.825366 2.419677 1.444803 13 C 4.031221 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712555 3.806261 5.595066 2.957217 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919591 18 C 2.540648 6.346714 8.770317 4.068560 5.337433 19 C 8.183196 11.567644 12.237237 7.970464 9.162648 20 C 3.979691 7.629874 9.467411 4.744953 6.048056 21 C 4.695276 8.721832 10.824947 6.069139 7.046545 22 C 6.069271 9.946341 11.620300 6.955149 7.955145 23 C 6.759253 10.210653 11.199101 6.757363 7.996143 24 C 6.292592 9.301364 9.893379 5.599379 7.131756 25 C 4.977813 7.982409 8.956741 4.461398 6.108648 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670855 29 C 7.835309 3.614989 2.350868 4.945754 5.143238 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998601 6.913348 6.802451 4.783939 3.123112 33 H 6.772227 3.405400 5.056463 4.298940 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239776 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447741 7.244363 10.599567 6.036984 6.843330 37 H 4.419137 8.734484 11.356802 6.573339 7.301463 38 H 6.765954 10.809614 12.669864 7.977462 8.806261 39 H 7.118197 9.739998 9.730061 5.786197 7.456140 40 H 4.921977 7.361050 7.945270 3.610318 5.606825 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364055 2.554662 4.507654 5.765366 5.435041 44 H 4.146934 2.310670 6.149664 3.359328 2.072148 45 H 3.494179 3.840470 6.765641 2.719342 2.043445 46 H 4.204451 4.648768 5.471444 2.622216 5.176640 47 H 3.462243 4.386563 6.570012 3.939970 5.954553 48 H 4.608827 3.468109 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430449 0.000000 9 N 9.176007 11.265202 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952230 0.000000 11 C 2.201448 1.321481 5.662894 11.335477 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293711 4.409000 2.965450 10.001892 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925275 3.169194 10.357339 6.776706 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028745 8.035901 2.305422 7.756030 7.344525 18 C 5.241283 7.365352 1.377538 6.858448 6.547155 19 C 8.243397 10.390251 6.482229 1.162473 9.104500 20 C 5.629725 7.866688 2.461138 5.389760 6.853451 21 C 6.546833 8.798525 3.730683 4.829849 7.727129 22 C 7.270003 9.520748 4.875019 3.508328 8.343022 23 C 7.189885 9.401027 5.085713 2.591209 8.169787 24 C 6.363047 8.532381 4.248312 3.508925 7.344436 25 C 5.530391 7.726394 2.867737 4.831033 6.645105 26 C 4.018409 4.363597 4.421631 11.335525 4.647800 27 C 4.390742 4.473069 5.177744 11.501340 4.770320 28 C 5.474850 5.047114 6.527006 12.814545 5.615787 29 C 6.166514 5.501607 7.202098 13.905514 6.288478 30 C 5.908063 5.408615 6.683597 13.778472 6.195504 31 C 4.902781 4.859089 5.358745 12.559740 5.424609 32 H 2.100200 2.150279 6.356490 9.657254 1.081898 33 H 3.230222 2.148906 6.155658 12.278856 3.145697 34 H 3.253207 5.037145 1.906145 8.155996 4.393945 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898649 8.925599 3.349417 7.712828 8.198734 37 H 6.918960 9.124517 4.072010 5.633689 8.123650 38 H 8.103327 10.334969 5.833619 3.490891 9.145122 39 H 6.619402 8.676166 4.888210 3.492345 7.480144 40 H 5.114987 7.205239 2.520748 5.645391 6.206287 41 H 4.182225 4.544556 4.920421 10.692763 4.576307 42 H 7.113791 6.226977 8.275438 14.906970 7.113133 43 H 6.704930 6.078241 7.445182 14.691915 6.964362 44 H 3.259530 3.955644 4.080143 10.965266 4.116266 45 H 2.520537 4.186044 2.760346 9.209024 3.749202 46 H 5.634719 6.959103 2.985590 9.629328 6.662572 47 H 6.634062 7.914754 3.468624 10.539989 7.738553 48 H 6.076980 6.932220 4.175830 11.318491 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206911 4.782680 4.811650 3.912250 4.669289 18 C 6.669243 4.379705 4.263925 3.667474 4.342976 19 C 10.374133 8.959118 8.918851 8.913628 9.256476 20 C 7.385882 5.359524 5.276053 4.929757 5.473958 21 C 8.379119 6.405314 6.522876 6.142224 6.763216 22 C 9.258547 7.483792 7.588471 7.339785 7.878759 23 C 9.256360 7.670941 7.620078 7.537317 7.927658 24 C 8.367432 6.824741 6.587923 6.593405 6.867902 25 C 7.389828 5.626442 5.332759 5.231842 5.558176 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619729 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081901 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848358 4.420316 4.634280 31 C 3.660861 3.108402 2.562017 3.123680 3.613683 32 H 3.130573 4.456891 5.211565 6.628144 7.627441 33 H 1.081163 2.855967 3.585268 4.860604 5.904215 34 H 4.396477 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125442 5.740515 5.870936 4.948540 5.668882 37 H 8.624915 6.561751 6.816850 6.309128 7.040357 38 H 10.098243 8.346802 8.551328 8.271061 8.857050 39 H 8.614535 7.279941 6.928152 7.069162 7.210621 40 H 6.836696 5.136349 4.614099 4.607222 4.787243 41 H 4.017989 3.823910 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997290 5.073673 4.697669 5.095514 5.347458 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220114 2.782950 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755865 27 C 4.868285 7.230036 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545677 12.898016 9.538872 30 C 5.869154 8.214589 7.958937 12.719734 9.088213 31 C 4.527861 6.852908 6.606898 11.480080 7.760466 32 H 6.767808 7.946085 7.060205 8.903359 7.156351 33 H 5.721307 7.616511 7.214021 11.287453 8.078929 34 H 2.423585 4.171092 3.155875 7.093496 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893310 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515005 8.776599 8.662070 13.615029 9.866118 44 H 3.376875 5.133299 5.001511 9.872619 6.121873 45 H 2.554099 3.920872 3.531982 8.118961 4.475597 46 H 2.763860 4.791780 4.182564 8.565561 5.078197 47 H 2.689353 4.480412 4.393032 9.430160 5.579018 48 H 3.434340 5.703709 5.399250 10.233839 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030042 9.070253 9.022087 7.912762 6.702740 27 C 8.693417 9.600038 9.352072 8.129143 7.045223 28 C 10.076178 10.982950 10.710595 9.465842 8.406511 29 C 10.839119 11.845540 11.699428 10.509334 9.368654 30 C 10.323070 11.429508 11.446310 10.350885 9.121100 31 C 8.969704 10.100046 10.178342 9.135333 7.873683 32 H 7.939382 8.388137 8.110565 7.339029 6.830707 33 H 9.098608 10.063130 10.119278 9.214215 8.156443 34 H 5.101214 5.995520 5.840262 4.722356 3.528241 35 H 6.800790 8.069979 8.397440 7.540844 6.166308 36 H 2.928300 4.248917 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657044 7.382046 6.399450 42 H 11.916412 12.911784 12.736760 11.526090 10.407406 43 H 11.054618 12.213258 12.313020 11.263449 10.001026 44 H 7.088682 8.245776 8.555161 7.777029 6.541178 45 H 5.419227 6.517941 6.812316 6.091333 4.901680 46 H 6.433290 7.420273 7.299574 6.144501 4.914662 47 H 6.774065 7.930396 8.086415 7.124042 5.812601 48 H 7.826016 8.928281 8.927709 7.816112 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600726 6.418577 7.181765 7.195446 33 H 3.147788 3.670842 4.079439 4.070100 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335467 9.140076 10.509867 11.159187 10.518684 38 H 10.049665 10.625018 12.010140 12.843350 12.381211 39 H 8.134272 8.165551 9.447860 10.583820 10.567431 40 H 5.881500 6.107372 7.446201 8.457412 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985969 4.051052 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321367 3.651479 4.732558 5.438117 5.221128 47 H 4.004045 4.723084 5.635245 5.956358 5.402243 48 H 2.662850 3.187452 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025313 4.971966 0.000000 35 H 2.829408 7.117599 4.766678 3.474743 0.000000 36 H 7.850808 8.751255 8.539578 5.213683 5.205116 37 H 9.141900 8.402542 9.278351 5.631263 6.814863 38 H 11.035687 9.148348 10.905965 7.020154 8.938929 39 H 9.429378 7.385269 9.487235 5.010287 8.078604 40 H 7.113874 6.458795 7.565504 2.740238 5.624274 41 H 3.368889 5.262719 4.234594 3.170632 4.520337 42 H 3.389604 7.961748 4.837076 6.929716 6.060440 43 H 2.135748 7.984880 4.096723 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557115 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246115 7.405609 6.244751 2.639681 3.062175 47 H 4.424436 8.587073 6.821998 3.871225 2.512315 48 H 3.062604 7.870489 5.725148 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707970 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083006 7.316517 5.416461 42 H 11.087516 12.242318 13.914898 11.559059 9.476006 43 H 9.723337 11.167038 13.133732 11.532215 9.223539 44 H 6.023974 7.103702 9.055122 8.290414 6.096595 45 H 4.826025 5.525802 7.338636 6.660704 4.587134 46 H 5.803187 6.868349 8.444972 6.372311 4.036963 47 H 5.371116 6.958254 8.858587 7.544012 5.157532 48 H 6.700439 8.105763 9.917401 8.081600 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490532 6.393294 6.056412 4.762141 4.403923 47 H 4.891526 6.870336 5.982150 4.904013 4.822616 48 H 3.550591 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613615267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000009 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2042 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2411 2233. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000000570 0.000000199 2 9 0.000000311 0.000001053 0.000000635 3 9 -0.000000314 0.000000501 -0.000000034 4 8 -0.000000101 -0.000000002 -0.000000081 5 7 0.000000565 -0.000000077 0.000000390 6 7 0.000000701 -0.000000570 0.000000345 7 7 0.000000858 -0.000000464 0.000000568 8 7 -0.000000153 0.000000014 -0.000000178 9 7 -0.000000402 -0.000002059 -0.000001064 10 6 0.000000818 -0.000000627 0.000000295 11 6 0.000000884 -0.000000014 0.000000511 12 6 0.000000412 0.000000128 0.000000375 13 6 0.000000033 0.000000314 0.000000155 14 6 -0.000000143 0.000000599 0.000000149 15 6 -0.000000540 0.000000780 -0.000000097 16 6 -0.000000208 0.000000404 0.000000013 17 6 -0.000000083 0.000000178 0.000000014 18 6 -0.000000184 -0.000000150 -0.000000105 19 6 -0.000000625 -0.000001561 -0.000001154 20 6 -0.000000196 -0.000000531 -0.000000364 21 6 -0.000000089 -0.000000756 -0.000000293 22 6 -0.000000022 -0.000001156 -0.000000586 23 6 -0.000000258 -0.000001357 -0.000000688 24 6 -0.000000459 -0.000001152 -0.000000597 25 6 -0.000000323 -0.000000747 -0.000000555 26 6 0.000000025 0.000000562 0.000000230 27 6 -0.000000128 0.000000423 0.000000051 28 6 -0.000000156 0.000000640 0.000000118 29 6 -0.000000018 0.000000980 0.000000367 30 6 0.000000142 0.000001121 0.000000528 31 6 0.000000143 0.000000928 0.000000460 32 1 0.000000860 -0.000001020 0.000000267 33 1 0.000000815 0.000000233 0.000000714 34 1 -0.000000146 -0.000000106 -0.000000159 35 1 -0.000000001 0.000000869 0.000000329 36 1 -0.000000028 0.000000122 0.000000028 37 1 0.000000030 -0.000000562 -0.000000194 38 1 -0.000000081 -0.000001236 -0.000000563 39 1 -0.000000611 -0.000001274 -0.000000928 40 1 -0.000000477 -0.000000601 -0.000000594 41 1 -0.000000247 0.000000156 -0.000000121 42 1 -0.000000040 0.000001142 0.000000410 43 1 0.000000249 0.000001392 0.000000717 44 1 0.000000575 0.000000439 0.000000592 45 1 0.000000452 -0.000000000 0.000000355 46 1 -0.000000668 0.000000533 -0.000000296 47 1 -0.000000659 0.000000969 -0.000000123 48 1 -0.000000556 0.000000971 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000031 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= 4.55D-12 DEPred=-2.01D-11 R=-2.26D-01 Trust test=-2.26D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00290 0.00324 0.00410 0.00649 Eigenvalues --- 0.00810 0.00963 0.01135 0.01404 0.01636 Eigenvalues --- 0.01807 0.01927 0.02052 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02190 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02273 0.02297 0.02425 Eigenvalues --- 0.02499 0.02534 0.03256 0.04665 0.04688 Eigenvalues --- 0.04961 0.05135 0.05474 0.05553 0.05596 Eigenvalues --- 0.05820 0.05990 0.06752 0.06898 0.07350 Eigenvalues --- 0.07448 0.08570 0.08607 0.09850 0.12757 Eigenvalues --- 0.15053 0.15594 0.15784 0.15867 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16084 0.16174 0.16881 0.18447 Eigenvalues --- 0.19032 0.19422 0.20806 0.22020 0.22204 Eigenvalues --- 0.22503 0.22943 0.23276 0.23419 0.23996 Eigenvalues --- 0.24444 0.24686 0.24846 0.24933 0.25014 Eigenvalues --- 0.25137 0.25335 0.25812 0.26110 0.27346 Eigenvalues --- 0.27802 0.29545 0.29810 0.30630 0.31469 Eigenvalues --- 0.32864 0.33651 0.34454 0.34507 0.34542 Eigenvalues --- 0.34657 0.34691 0.34823 0.35337 0.35419 Eigenvalues --- 0.35424 0.35471 0.35492 0.35496 0.35665 Eigenvalues --- 0.35802 0.35965 0.36040 0.36670 0.36928 Eigenvalues --- 0.40310 0.40380 0.41034 0.41969 0.42458 Eigenvalues --- 0.42998 0.44596 0.45512 0.46068 0.46771 Eigenvalues --- 0.46862 0.46964 0.47589 0.47798 0.48098 Eigenvalues --- 0.48439 0.49111 0.49387 0.51170 0.51804 Eigenvalues --- 0.52539 0.53970 0.54382 0.56543 0.59603 Eigenvalues --- 0.63059 0.68208 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.19935576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78842337D-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 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25688 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000012 0.000004 NO Predicted change in Energy=-2.712529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964476 7.976557 6.695306 2 9 0 -1.994934 10.815056 2.800225 3 9 0 2.386836 9.360418 -0.036200 4 8 0 1.081053 8.426430 4.479428 5 7 0 1.111851 11.203959 5.090589 6 7 0 2.122267 10.931492 5.941106 7 7 0 2.691543 12.622710 4.553006 8 7 0 -0.489684 7.380871 6.490436 9 7 0 3.765473 4.212450 11.970503 10 6 0 3.042652 11.807048 5.579356 11 6 0 1.468281 12.209241 4.271964 12 6 0 -0.110370 10.433907 5.116127 13 6 0 -0.055271 9.193677 4.184159 14 6 0 -1.352871 8.342774 4.378974 15 6 0 -1.366025 7.118854 3.456108 16 6 0 -1.475978 7.894148 5.808418 17 6 0 -2.183954 7.277354 8.050470 18 6 0 -0.864671 7.031823 7.769171 19 6 0 2.980410 4.692530 11.260191 20 6 0 0.122900 6.437260 8.679396 21 6 0 -0.115354 6.360425 10.059268 22 6 0 0.815487 5.786795 10.908722 23 6 0 2.015184 5.282236 10.387339 24 6 0 2.268694 5.360228 9.011650 25 6 0 1.328074 5.933223 8.170911 26 6 0 0.068884 9.646684 2.734785 27 6 0 1.185287 9.289563 1.978185 28 6 0 1.299779 9.720097 0.665692 29 6 0 0.335911 10.505879 0.054371 30 6 0 -0.782581 10.869135 0.796870 31 6 0 -0.895170 10.438610 2.108432 32 1 0 3.999932 11.861973 6.080454 33 1 0 0.813868 12.605670 3.508091 34 1 0 0.898241 7.980063 5.329391 35 1 0 -2.211522 8.977187 4.142397 36 1 0 -2.733951 7.069991 8.957259 37 1 0 -1.029229 6.767153 10.479608 38 1 0 0.623784 5.734319 11.974974 39 1 0 3.197083 4.969577 8.608932 40 1 0 1.518930 5.987317 7.104979 41 1 0 1.958268 8.675608 2.423283 42 1 0 0.459453 10.823637 -0.974775 43 1 0 -1.569418 11.481990 0.371144 44 1 0 -0.941500 11.084441 4.839073 45 1 0 -0.251449 10.109593 6.148627 46 1 0 -0.485074 6.498885 3.638102 47 1 0 -2.260431 6.516985 3.635706 48 1 0 -1.365572 7.427186 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441294 3.879320 5.595373 2.844140 0.000000 6 N 5.930886 5.179772 6.185989 3.081551 1.348539 7 N 7.626712 5.320049 5.638813 4.495315 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374985 9 N 9.342828 12.683481 13.136329 9.004440 10.161503 10 C 7.211351 5.838226 6.160403 4.060330 2.081009 11 C 6.590715 4.012932 5.245933 3.808234 1.344537 12 C 4.083907 3.010027 5.825366 2.419677 1.444803 13 C 4.031217 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712560 3.806261 5.595069 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930519 4.262275 17 C 1.713058 6.333730 9.519743 4.973227 5.919583 18 C 2.540648 6.346713 8.770317 4.068559 5.337430 19 C 8.183196 11.567645 12.237237 7.970465 9.162654 20 C 3.979691 7.629873 9.467411 4.744953 6.048056 21 C 4.695276 8.721827 10.824942 6.069133 7.046533 22 C 6.069272 9.946337 11.620295 6.955144 7.955136 23 C 6.759252 10.210654 11.199101 6.757364 7.996148 24 C 6.292591 9.301370 9.893385 5.599386 7.131774 25 C 4.977812 7.982415 8.956747 4.461406 6.108666 26 C 5.260829 2.372493 3.623977 2.357390 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835307 3.614989 2.350868 4.945754 5.143237 30 C 6.922371 2.342254 3.607692 4.795954 4.704997 31 C 5.602066 1.352690 4.066142 3.684555 3.675208 32 H 7.998593 6.913347 6.802449 4.783941 3.123112 33 H 6.772216 3.405399 5.056470 4.298945 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239779 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244358 10.599567 6.036982 6.843320 37 H 4.419138 8.734473 11.356792 6.573328 7.301438 38 H 6.765955 10.809607 12.669856 7.977454 8.806244 39 H 7.118196 9.740008 9.730072 5.786209 7.456169 40 H 4.921975 7.361061 7.945282 3.610336 5.606856 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112193 43 H 7.364052 2.554662 4.507654 5.765366 5.435040 44 H 4.146923 2.310670 6.149664 3.359328 2.072148 45 H 3.494169 3.840471 6.765641 2.719342 2.043446 46 H 4.204456 4.648769 5.471447 2.622216 5.176642 47 H 3.462251 4.386563 6.570015 3.939970 5.954553 48 H 4.608831 3.468110 4.877592 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430453 0.000000 9 N 9.176017 11.265215 7.627344 0.000000 10 C 1.320821 1.357194 5.735722 9.952243 0.000000 11 C 2.201448 1.321481 5.662897 11.335487 2.085588 12 C 2.431634 3.599816 3.369516 10.035495 3.470106 13 C 3.293711 4.409003 2.965451 10.001893 4.286421 14 C 4.606332 5.891131 2.475606 10.044318 5.723874 15 C 5.734074 6.925279 3.169192 10.357335 6.776708 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028738 8.035892 2.305422 7.756029 7.344518 18 C 5.241282 7.365350 1.377538 6.858447 6.547154 19 C 8.243405 10.390262 6.482229 1.162473 9.104512 20 C 5.629727 7.866690 2.461138 5.389760 6.853453 21 C 6.546820 8.798511 3.730682 4.829848 7.727115 22 C 7.269993 9.520738 4.875018 3.508327 8.343013 23 C 7.189892 9.401035 5.085713 2.591209 8.169796 24 C 6.363070 8.532406 4.248313 3.508925 7.344463 25 C 5.530413 7.726417 2.867738 4.831033 6.645130 26 C 4.018408 4.363599 4.421632 11.335526 4.647800 27 C 4.390740 4.473073 5.177745 11.501341 4.770321 28 C 5.474847 5.047117 6.527006 12.814546 5.615787 29 C 6.166511 5.501609 7.202099 13.905515 6.288477 30 C 5.908061 5.408616 6.683597 13.778473 6.195503 31 C 4.902780 4.859090 5.358745 12.559742 5.424609 32 H 2.100200 2.150279 6.356494 9.657270 1.081898 33 H 3.230222 2.148906 6.155660 12.278865 3.145697 34 H 3.253209 5.037150 1.906146 8.155997 4.393949 35 H 5.082950 6.123600 3.320579 10.941044 6.138346 36 H 6.898639 8.925588 3.349417 7.712826 8.198724 37 H 6.918934 9.124489 4.072008 5.633689 8.123621 38 H 8.103310 10.334949 5.833618 3.490891 9.145102 39 H 6.619438 8.676206 4.888211 3.492344 7.480186 40 H 5.115025 7.205278 2.520751 5.645390 6.206329 41 H 4.182222 4.544560 4.920422 10.692764 4.576308 42 H 7.113789 6.226978 8.275438 14.906971 7.113132 43 H 6.704928 6.078240 7.445182 14.691916 6.964361 44 H 3.259530 3.955643 4.080143 10.965270 4.116266 45 H 2.520538 4.186044 2.760347 9.209028 3.749203 46 H 5.634719 6.959108 2.985588 9.629322 6.662575 47 H 6.634062 7.914757 3.468621 10.539984 7.738555 48 H 6.076980 6.932223 4.175828 11.318486 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379726 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883108 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965557 2.519008 1.503240 2.479221 17 C 7.206902 4.782672 4.811647 3.912250 4.669292 18 C 6.669241 4.379702 4.263924 3.667474 4.342976 19 C 10.374141 8.959122 8.918852 8.913628 9.256472 20 C 7.385883 5.359523 5.276053 4.929757 5.473957 21 C 8.379106 6.405304 6.522870 6.142222 6.763218 22 C 9.258538 7.483784 7.588467 7.339783 7.878759 23 C 9.256366 7.670943 7.620079 7.537316 7.927655 24 C 8.367452 6.824754 6.587930 6.593406 6.867897 25 C 7.389848 5.626454 5.332767 5.231843 5.558170 26 C 3.299686 2.514486 1.523586 2.534744 2.994862 27 C 3.723711 3.582586 2.532686 3.619729 3.661342 28 C 4.385137 4.722755 3.806953 4.766764 4.653966 29 C 4.687408 5.081901 4.350867 5.121836 5.093166 30 C 4.351843 4.392866 3.848358 4.420317 4.634281 31 C 3.660862 3.108402 2.562017 3.123680 3.613684 32 H 3.130573 4.456892 5.211566 6.628145 7.627443 33 H 1.081163 2.855967 3.585270 4.860605 5.904218 34 H 4.396481 2.661603 1.921875 2.470295 3.062315 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125431 5.740506 5.870933 4.948540 5.668886 37 H 8.624889 6.561731 6.816839 6.309125 7.040361 38 H 10.098225 8.346790 8.551320 8.271059 8.857052 39 H 8.614568 7.279961 6.928164 7.069164 7.210614 40 H 6.836730 5.136372 4.614114 4.607225 4.787234 41 H 4.017993 3.823910 2.724596 3.859941 3.813285 42 H 5.519593 6.129900 5.434732 6.172668 6.057269 43 H 4.997290 5.073673 4.697669 5.095514 5.347459 44 H 2.719160 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068406 4.220114 2.782951 2.168384 1.092501 47 H 6.834464 4.707090 3.511156 2.170166 1.092915 48 H 5.862935 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735087 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451089 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544863 10.512413 7.360062 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983913 8.545677 12.898016 9.538872 30 C 5.869154 8.214587 7.958937 12.719735 9.088213 31 C 4.527861 6.852906 6.606897 11.480081 7.760466 32 H 6.767809 7.946078 7.060204 8.903372 7.156354 33 H 5.721306 7.616501 7.214018 11.287460 8.078930 34 H 2.423585 4.171090 3.155874 7.093496 3.768809 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825941 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183323 5.881605 4.632052 2.674487 3.407296 40 H 3.779755 4.033547 2.685833 4.591099 2.151776 41 H 4.885066 7.125893 6.264945 9.746828 6.893311 42 H 7.638030 10.050809 9.622252 13.915463 10.609269 43 H 6.515005 8.776597 8.662069 13.615030 9.866118 44 H 3.376872 5.133290 5.001508 9.872622 6.121872 45 H 2.554097 3.920862 3.531978 8.118964 4.475596 46 H 2.763860 4.791784 4.182565 8.565556 5.078196 47 H 2.689354 4.480419 4.393033 9.430156 5.579017 48 H 3.434341 5.703712 5.399250 10.233835 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030036 9.070249 9.022088 7.912769 6.702747 27 C 8.693412 9.600033 9.352073 8.129150 7.045229 28 C 10.076173 10.982945 10.710595 9.465848 8.406517 29 C 10.839114 11.845535 11.699429 10.509340 9.368660 30 C 10.323065 11.429504 11.446311 10.350891 9.121106 31 C 8.969698 10.100042 10.178342 9.135339 7.873689 32 H 7.939368 8.388127 8.110575 7.339059 6.830734 33 H 9.098595 10.063121 10.119283 9.214234 8.156460 34 H 5.101209 5.995516 5.840263 4.722362 3.528249 35 H 6.800788 8.069978 8.397440 7.540846 6.166310 36 H 2.928303 4.248918 5.272141 5.287031 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244286 9.036254 8.657044 7.382053 6.399457 42 H 11.916407 12.911780 12.736760 11.526096 10.407412 43 H 11.054613 12.213254 12.313021 11.263455 10.001032 44 H 7.088672 8.245769 8.555163 7.777040 6.541189 45 H 5.419215 6.517933 6.812318 6.091345 4.901693 46 H 6.433291 7.420273 7.299570 6.144494 4.914655 47 H 6.774070 7.930399 8.086411 7.124033 5.812593 48 H 7.826017 8.928281 8.927706 7.816107 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600726 6.418575 7.181763 7.195444 33 H 3.147793 3.670848 4.079445 4.070104 3.593734 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294821 8.306286 9.593963 10.024510 9.210499 37 H 8.335456 9.140066 10.509857 11.159177 10.518674 38 H 10.049657 10.625010 12.010132 12.843342 12.381204 39 H 8.134283 8.165562 9.447871 10.583830 10.567442 40 H 5.881513 6.107386 7.446214 8.457424 8.301888 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991176 4.929694 4.985969 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321369 3.651482 4.732561 5.438120 5.221130 47 H 4.004046 4.723086 5.635247 5.956360 5.402244 48 H 2.662852 3.187454 3.923818 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025317 4.971971 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850805 8.751245 8.539566 5.213681 5.205115 37 H 9.141890 8.402512 9.278325 5.631254 6.814859 38 H 11.035680 9.148327 10.905948 7.020147 8.938927 39 H 9.429388 7.385316 9.487265 5.010298 8.078606 40 H 7.113886 6.458840 7.565534 2.740256 5.624277 41 H 3.368889 5.262720 4.234601 3.170632 4.520337 42 H 3.389604 7.961746 4.837080 6.929716 6.060440 43 H 2.135748 7.984878 4.096724 6.552637 4.572601 44 H 2.806359 5.153963 2.677120 3.641733 2.557113 45 H 4.104364 4.598883 3.786519 2.554962 3.024762 46 H 4.246116 7.405612 6.244756 2.639680 3.062176 47 H 4.424437 8.587075 6.822000 3.871225 2.512315 48 H 3.062605 7.870491 5.725153 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305500 0.000000 38 H 4.707973 2.456689 0.000000 39 H 6.301605 4.959075 4.305455 0.000000 40 H 4.763415 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801802 10.082998 7.316529 5.416476 42 H 11.087515 12.242308 13.914890 11.559069 9.476017 43 H 9.723335 11.167028 13.133725 11.532224 9.223549 44 H 6.023964 7.103682 9.055109 8.290432 6.096615 45 H 4.826014 5.525779 7.338622 6.660724 4.587157 46 H 5.803192 6.868353 8.444973 6.372301 4.036951 47 H 5.371123 6.958264 8.858593 7.543999 5.157517 48 H 6.700443 8.105766 9.917402 8.081593 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490535 6.393297 6.056414 4.762141 4.403922 47 H 4.891528 6.870339 5.982151 4.904011 4.822615 48 H 3.550593 5.129148 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613030510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000007 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2302 237. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 0.000000571 0.000000235 2 9 0.000000347 0.000001045 0.000000617 3 9 -0.000000291 0.000000486 -0.000000053 4 8 -0.000000112 0.000000011 -0.000000092 5 7 0.000000688 -0.000000086 0.000000451 6 7 0.000000548 -0.000000473 0.000000242 7 7 0.000000961 -0.000000324 0.000000412 8 7 -0.000000110 -0.000000045 -0.000000042 9 7 -0.000000433 -0.000002035 -0.000001095 10 6 0.000000798 -0.000000804 0.000000431 11 6 0.000000676 -0.000000186 0.000000588 12 6 0.000000502 0.000000207 0.000000359 13 6 0.000000084 0.000000394 0.000000163 14 6 -0.000000167 0.000000516 0.000000090 15 6 -0.000000538 0.000000823 -0.000000091 16 6 -0.000000238 0.000000443 0.000000107 17 6 -0.000000020 0.000000149 -0.000000030 18 6 -0.000000112 -0.000000113 -0.000000194 19 6 -0.000000339 -0.000001731 -0.000000896 20 6 -0.000000230 -0.000000523 -0.000000420 21 6 -0.000000114 -0.000000715 -0.000000379 22 6 -0.000000245 -0.000001094 -0.000000508 23 6 -0.000000318 -0.000001318 -0.000000747 24 6 -0.000000428 -0.000001093 -0.000000836 25 6 -0.000000424 -0.000000714 -0.000000577 26 6 0.000000032 0.000000542 0.000000214 27 6 -0.000000142 0.000000417 0.000000073 28 6 -0.000000181 0.000000653 0.000000125 29 6 -0.000000003 0.000000975 0.000000354 30 6 0.000000122 0.000001124 0.000000573 31 6 0.000000113 0.000000930 0.000000454 32 1 0.000000915 -0.000001003 0.000000273 33 1 0.000000845 0.000000250 0.000000707 34 1 -0.000000143 -0.000000145 -0.000000125 35 1 -0.000000010 0.000000868 0.000000321 36 1 -0.000000052 0.000000107 0.000000016 37 1 0.000000035 -0.000000608 -0.000000193 38 1 -0.000000086 -0.000001274 -0.000000528 39 1 -0.000000561 -0.000001259 -0.000000915 40 1 -0.000000452 -0.000000577 -0.000000553 41 1 -0.000000260 0.000000154 -0.000000121 42 1 -0.000000040 0.000001144 0.000000402 43 1 0.000000252 0.000001396 0.000000711 44 1 0.000000563 0.000000415 0.000000621 45 1 0.000000461 0.000000030 0.000000318 46 1 -0.000000657 0.000000534 -0.000000289 47 1 -0.000000660 0.000000964 -0.000000126 48 1 -0.000000555 0.000000970 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000592 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 0.000000038 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 1.46D-11 DEPred=-2.71D-12 R=-5.36D+00 Trust test=-5.36D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00297 0.00324 0.00414 0.00662 Eigenvalues --- 0.00808 0.00958 0.01129 0.01407 0.01636 Eigenvalues --- 0.01808 0.01928 0.02051 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02190 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02273 0.02298 0.02421 Eigenvalues --- 0.02498 0.02534 0.03251 0.04662 0.04689 Eigenvalues --- 0.04934 0.05134 0.05474 0.05555 0.05596 Eigenvalues --- 0.05803 0.05971 0.06752 0.06892 0.07344 Eigenvalues --- 0.07452 0.08559 0.08609 0.09835 0.12766 Eigenvalues --- 0.15102 0.15590 0.15778 0.15862 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16084 0.16175 0.16900 0.18390 Eigenvalues --- 0.19031 0.19420 0.20790 0.22019 0.22125 Eigenvalues --- 0.22431 0.22941 0.23284 0.23413 0.24002 Eigenvalues --- 0.24430 0.24684 0.24846 0.24936 0.25016 Eigenvalues --- 0.25137 0.25333 0.25813 0.26095 0.27393 Eigenvalues --- 0.27811 0.29546 0.29820 0.30645 0.31471 Eigenvalues --- 0.32875 0.33655 0.34452 0.34507 0.34540 Eigenvalues --- 0.34648 0.34691 0.34821 0.35336 0.35419 Eigenvalues --- 0.35424 0.35472 0.35493 0.35496 0.35665 Eigenvalues --- 0.35804 0.35965 0.36033 0.36679 0.36935 Eigenvalues --- 0.40289 0.40383 0.41037 0.41971 0.42454 Eigenvalues --- 0.43000 0.44587 0.45513 0.46001 0.46749 Eigenvalues --- 0.46875 0.46964 0.47597 0.47807 0.48098 Eigenvalues --- 0.48437 0.49130 0.49381 0.51120 0.51781 Eigenvalues --- 0.52515 0.53966 0.54375 0.56558 0.59620 Eigenvalues --- 0.63073 0.68217 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.90016076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75500904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53646 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54053 -0.00000 0.00000 -0.00001 -0.00001 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60506 D19 -2.64519 -0.00000 0.00000 -0.00002 -0.00002 -2.64521 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 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0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-1.133973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976551 6.695306 2 9 0 -1.994933 10.815065 2.800228 3 9 0 2.386824 9.360404 -0.036206 4 8 0 1.081049 8.426431 4.479428 5 7 0 1.111860 11.203955 5.090588 6 7 0 2.122268 10.931488 5.941115 7 7 0 2.691570 12.622684 4.552999 8 7 0 -0.489685 7.380878 6.490440 9 7 0 3.765482 4.212468 11.970505 10 6 0 3.042664 11.807030 5.579361 11 6 0 1.468305 12.209223 4.271953 12 6 0 -0.110366 10.433912 5.116126 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352875 8.342781 4.378977 15 6 0 -1.366035 7.118861 3.456110 16 6 0 -1.475981 7.894153 5.808421 17 6 0 -2.183959 7.277345 8.050468 18 6 0 -0.864674 7.031823 7.769171 19 6 0 2.980416 4.692544 11.260193 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115374 6.360386 10.059263 22 6 0 0.815468 5.786759 10.908718 23 6 0 2.015187 5.282245 10.387340 24 6 0 2.268716 5.360278 9.011658 25 6 0 1.328093 5.933268 8.170917 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185279 9.289558 1.978182 28 6 0 1.299770 9.720090 0.665688 29 6 0 0.335904 10.505875 0.054368 30 6 0 -0.782585 10.869137 0.796870 31 6 0 -0.895173 10.438613 2.108433 32 1 0 3.999942 11.861953 6.080464 33 1 0 0.813902 12.605649 3.508072 34 1 0 0.898238 7.980066 5.329392 35 1 0 -2.211524 8.977197 4.142403 36 1 0 -2.733958 7.069977 8.957255 37 1 0 -1.029267 6.767077 10.479600 38 1 0 0.623750 5.734252 11.974965 39 1 0 3.197122 4.969662 8.608943 40 1 0 1.518965 5.987393 7.104990 41 1 0 1.958259 8.675600 2.423279 42 1 0 0.459444 10.823630 -0.974778 43 1 0 -1.569421 11.481994 0.371145 44 1 0 -0.941492 11.084450 4.839072 45 1 0 -0.251447 10.109599 6.148626 46 1 0 -0.485085 6.498890 3.638101 47 1 0 -2.260441 6.516994 3.635711 48 1 0 -1.365584 7.427194 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441307 3.879324 5.595376 2.844135 0.000000 6 N 5.930892 5.179776 6.186005 3.081554 1.348539 7 N 7.626726 5.320057 5.638807 4.495300 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374980 9 N 9.342829 12.683479 13.136326 9.004438 10.161489 10 C 7.211359 5.838233 6.160414 4.060324 2.081009 11 C 6.590732 4.012939 5.245921 3.808218 1.344537 12 C 4.083921 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842867 15 C 3.712553 3.806260 5.595064 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333736 9.519742 4.973229 5.919593 18 C 2.540648 6.346716 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237235 7.970463 9.162642 20 C 3.979691 7.629875 9.467410 4.744954 6.048054 21 C 4.695275 8.721840 10.824953 6.069146 7.046559 22 C 6.069271 9.946347 11.620304 6.955154 7.955155 23 C 6.759253 10.210653 11.199099 6.757363 7.996138 24 C 6.292593 9.301358 9.893372 5.599371 7.131736 25 C 4.977814 7.982403 8.956733 4.461389 6.108628 26 C 5.260833 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922374 2.342254 3.607692 4.795954 4.705002 31 C 5.602071 1.352690 4.066142 3.684555 3.675212 32 H 7.998598 6.913353 6.802467 4.783938 3.123112 33 H 6.772237 3.405406 5.056441 4.298925 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239772 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244365 10.599566 6.036985 6.843333 37 H 4.419136 8.734499 11.356813 6.573352 7.301490 38 H 6.765953 10.809624 12.669872 7.977471 8.806279 39 H 7.118198 9.739987 9.730047 5.786183 7.456108 40 H 4.921980 7.361038 7.945255 3.610299 5.606788 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112198 43 H 7.364057 2.554662 4.507654 5.765366 5.435045 44 H 4.146942 2.310669 6.149664 3.359328 2.072149 45 H 3.494182 3.840468 6.765642 2.719343 2.043445 46 H 4.204449 4.648767 5.471440 2.622216 5.176638 47 H 3.462239 4.386564 6.570010 3.939971 5.954552 48 H 4.608824 3.468108 4.877589 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441946 6.430442 0.000000 9 N 9.175997 11.265186 7.627345 0.000000 10 C 1.320821 1.357194 5.735711 9.952214 0.000000 11 C 2.201448 1.321481 5.662890 11.335466 2.085588 12 C 2.431634 3.599816 3.369516 10.035490 3.470106 13 C 3.293714 4.408997 2.965450 10.001891 4.286420 14 C 4.606332 5.891128 2.475606 10.044319 5.723872 15 C 5.734076 6.925271 3.169195 10.357341 6.776706 16 C 4.710669 6.426785 1.304369 8.888138 5.981741 17 C 6.028741 8.035902 2.305422 7.756031 7.344522 18 C 5.241278 7.365349 1.377538 6.858448 6.547149 19 C 8.243387 10.390236 6.482229 1.162473 9.104485 20 C 5.629719 7.866681 2.461138 5.389761 6.853442 21 C 6.546843 8.798537 3.730685 4.829849 7.727138 22 C 7.270009 9.520756 4.875020 3.508328 8.343028 23 C 7.189877 9.401014 5.085714 2.591209 8.169773 24 C 6.363022 8.532349 4.248311 3.508925 7.344404 25 C 5.530365 7.726363 2.867734 4.831033 6.645074 26 C 4.018417 4.363596 4.421631 11.335524 4.647805 27 C 4.390753 4.473066 5.177744 11.501339 4.770328 28 C 5.474862 5.047113 6.527005 12.814543 5.615797 29 C 6.166525 5.501611 7.202098 13.905513 6.288489 30 C 5.908072 5.408621 6.683597 13.778471 6.195513 31 C 4.902788 4.859093 5.358745 12.559739 5.424616 32 H 2.100200 2.150279 6.356482 9.657234 1.081898 33 H 3.230222 2.148906 6.155655 12.278847 3.145697 34 H 3.253206 5.037135 1.906145 8.155996 4.393940 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898644 8.925602 3.349417 7.712830 8.198731 37 H 6.918984 9.124547 4.072014 5.633688 8.123675 38 H 8.103343 10.334987 5.833621 3.490891 9.145138 39 H 6.619364 8.676117 4.888207 3.492345 7.480096 40 H 5.114944 7.205189 2.520744 5.645390 6.206238 41 H 4.182236 4.544548 4.920420 10.692761 4.576313 42 H 7.113803 6.226981 8.275438 14.906969 7.113145 43 H 6.704937 6.078249 7.445182 14.691914 6.964372 44 H 3.259528 3.955647 4.080146 10.965267 4.116267 45 H 2.520533 4.186045 2.760346 9.209025 3.749200 46 H 5.634721 6.959096 2.985592 9.629330 6.662570 47 H 6.634063 7.914751 3.468624 10.539990 7.738552 48 H 6.076984 6.932217 4.175831 11.318493 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206915 4.782684 4.811651 3.912250 4.669287 18 C 6.669242 4.379708 4.263926 3.667474 4.342975 19 C 10.374123 8.959118 8.918851 8.913628 9.256477 20 C 7.385879 5.359526 5.276054 4.929758 5.473958 21 C 8.379134 6.405329 6.522884 6.142226 6.763214 22 C 9.258557 7.483804 7.588478 7.339787 7.878757 23 C 9.256352 7.670942 7.620078 7.537317 7.927659 24 C 8.367406 6.824731 6.587916 6.593403 6.867906 25 C 7.389803 5.626430 5.332751 5.231840 5.558180 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723698 3.582587 2.532686 3.619728 3.661339 28 C 4.385127 4.722756 3.806953 4.766763 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848358 4.420316 4.634279 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628143 7.627441 33 H 1.081163 2.855968 3.585260 4.860601 5.904207 34 H 4.396467 2.661602 1.921875 2.470295 3.062317 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125448 5.740519 5.870937 4.948540 5.668879 37 H 8.624946 6.561776 6.816864 6.309133 7.040353 38 H 10.098263 8.346820 8.551338 8.271064 8.857047 39 H 8.614495 7.279922 6.928140 7.069159 7.210627 40 H 6.836654 5.136325 4.614083 4.607218 4.787251 41 H 4.017977 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997294 5.073673 4.697669 5.095515 5.347457 44 H 2.719166 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068393 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511155 2.170166 1.092915 48 H 5.862928 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468778 4.227288 0.000000 21 C 4.719464 3.025742 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281204 6.755866 27 C 4.868284 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522813 7.897536 11.846701 8.739652 29 C 6.573670 8.983914 8.545678 12.898014 9.538873 30 C 5.869154 8.214590 7.958938 12.719733 9.088214 31 C 4.527862 6.852910 6.606899 11.480079 7.760467 32 H 6.767804 7.946079 7.060196 8.903339 7.156339 33 H 5.721308 7.616519 7.214023 11.287444 8.078928 34 H 2.423585 4.171092 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603770 2.939244 37 H 4.825946 2.737585 2.728297 4.581547 2.162636 38 H 6.862966 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779752 4.033553 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050810 9.622253 13.915461 10.609269 43 H 6.515006 8.776601 8.662071 13.615029 9.866119 44 H 3.376879 5.133307 5.001517 9.872620 6.121877 45 H 2.554099 3.920876 3.531985 8.118962 4.475600 46 H 2.763860 4.791779 4.182565 8.565563 5.078198 47 H 2.689353 4.480409 4.393030 9.430161 5.579017 48 H 3.434340 5.703707 5.399249 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030049 9.070259 9.022087 7.912755 6.702733 27 C 8.693423 9.600043 9.352071 8.129136 7.045215 28 C 10.076184 10.982955 10.710594 9.465834 8.406503 29 C 10.839125 11.845545 11.699428 10.509327 9.368647 30 C 10.323077 11.429514 11.446310 10.350879 9.121093 31 C 8.969711 10.100052 10.178342 9.135327 7.873676 32 H 7.939389 8.388139 8.110547 7.338992 6.830672 33 H 9.098624 10.063142 10.119272 9.214192 8.156420 34 H 5.101221 5.995525 5.840262 4.722349 3.528233 35 H 6.800793 8.069981 8.397440 7.540842 6.166306 36 H 2.928297 4.248915 5.272144 5.287038 4.290768 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244297 9.036263 8.657042 7.382038 6.399441 42 H 11.916419 12.911789 12.736759 11.526083 10.407399 43 H 11.054625 12.213265 12.313020 11.263443 10.001020 44 H 7.088698 8.245789 8.555163 7.777021 6.541169 45 H 5.419243 6.517954 6.812318 6.091323 4.901669 46 H 6.433287 7.420272 7.299576 6.144507 4.914668 47 H 6.774058 7.930390 8.086415 7.124048 5.812608 48 H 7.826015 8.928281 8.927711 7.816115 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617315 5.600737 6.418591 7.181779 7.195458 33 H 3.147776 3.670823 4.079420 4.070086 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294824 8.306287 9.593964 10.024511 9.210502 37 H 8.335480 9.140089 10.509879 11.159200 10.518697 38 H 10.049674 10.625027 12.010149 12.843359 12.381221 39 H 8.134260 8.165537 9.447847 10.583807 10.567419 40 H 5.881485 6.107356 7.446186 8.457398 8.301863 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438114 5.221126 47 H 4.004045 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025308 4.971955 0.000000 35 H 2.829409 7.117599 4.766680 3.474743 0.000000 36 H 7.850809 8.751249 8.539588 5.213684 5.205115 37 H 9.141914 8.402565 9.278383 5.631275 6.814868 38 H 11.035697 9.148362 10.905987 7.020162 8.938932 39 H 9.429366 7.385215 9.487198 5.010275 8.078600 40 H 7.113861 6.458743 7.565464 2.740219 5.624269 41 H 3.368889 5.262729 4.234573 3.170632 4.520336 42 H 3.389604 7.961764 4.837062 6.929716 6.060440 43 H 2.135748 7.984892 4.096722 6.552637 4.572602 44 H 2.806358 5.153963 2.677128 3.641734 2.557117 45 H 4.104363 4.598880 3.786523 2.554963 3.024759 46 H 4.246113 7.405608 6.244739 2.639683 3.062175 47 H 4.424436 8.587072 6.821994 3.871226 2.512316 48 H 3.062602 7.870493 5.725140 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305483 0.000000 38 H 4.707965 2.456687 0.000000 39 H 6.301614 4.959074 4.305455 0.000000 40 H 4.763425 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801823 10.083014 7.316502 5.416444 42 H 11.087516 12.242331 13.914907 11.559046 9.475993 43 H 9.723339 11.167052 13.133742 11.532203 9.223526 44 H 6.023982 7.103729 9.055141 8.290397 6.096575 45 H 4.826029 5.525829 7.338656 6.660686 4.587110 46 H 5.803186 6.868345 8.444968 6.372319 4.036975 47 H 5.371112 6.958243 8.858578 7.544022 5.157547 48 H 6.700437 8.105761 9.917399 8.081605 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393291 6.056410 4.762142 4.403923 47 H 4.891524 6.870335 5.982150 4.904015 4.822615 48 H 3.550591 5.129144 4.542111 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615238346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2790 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1634 132. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000050 0.000000573 0.000000184 2 9 0.000000276 0.000001065 0.000000652 3 9 -0.000000336 0.000000516 -0.000000024 4 8 -0.000000117 -0.000000003 -0.000000150 5 7 0.000000412 -0.000000112 0.000000258 6 7 0.000000877 -0.000000613 0.000000519 7 7 0.000000731 -0.000000598 0.000000621 8 7 -0.000000230 0.000000088 -0.000000256 9 7 -0.000000507 -0.000001991 -0.000001160 10 6 0.000000819 -0.000000541 0.000000156 11 6 0.000001113 0.000000220 0.000000553 12 6 0.000000339 0.000000001 0.000000383 13 6 0.000000066 0.000000302 0.000000171 14 6 -0.000000133 0.000000637 0.000000195 15 6 -0.000000521 0.000000746 -0.000000094 16 6 -0.000000118 0.000000386 -0.000000060 17 6 -0.000000107 0.000000182 0.000000007 18 6 -0.000000227 -0.000000205 0.000000011 19 6 -0.000000243 -0.000001808 -0.000000810 20 6 -0.000000191 -0.000000532 -0.000000295 21 6 -0.000000095 -0.000000733 -0.000000361 22 6 -0.000000142 -0.000001088 -0.000000564 23 6 -0.000000454 -0.000001244 -0.000000788 24 6 -0.000000463 -0.000001133 -0.000000803 25 6 -0.000000334 -0.000000765 -0.000000554 26 6 0.000000018 0.000000567 0.000000254 27 6 -0.000000104 0.000000427 0.000000014 28 6 -0.000000150 0.000000624 0.000000134 29 6 -0.000000027 0.000000990 0.000000370 30 6 0.000000168 0.000001120 0.000000478 31 6 0.000000159 0.000000929 0.000000456 32 1 0.000000815 -0.000001030 0.000000255 33 1 0.000000788 0.000000208 0.000000721 34 1 -0.000000173 -0.000000103 -0.000000118 35 1 -0.000000004 0.000000868 0.000000321 36 1 0.000000012 0.000000113 0.000000031 37 1 0.000000050 -0.000000549 -0.000000197 38 1 -0.000000049 -0.000001246 -0.000000527 39 1 -0.000000574 -0.000001305 -0.000000905 40 1 -0.000000490 -0.000000608 -0.000000597 41 1 -0.000000239 0.000000158 -0.000000120 42 1 -0.000000037 0.000001138 0.000000420 43 1 0.000000244 0.000001392 0.000000725 44 1 0.000000578 0.000000453 0.000000547 45 1 0.000000449 0.000000025 0.000000406 46 1 -0.000000679 0.000000535 -0.000000300 47 1 -0.000000666 0.000000966 -0.000000126 48 1 -0.000000555 0.000000977 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000596 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 0.000000052 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= 1.36D-11 DEPred=-1.13D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00289 0.00324 0.00410 0.00642 Eigenvalues --- 0.00810 0.00963 0.01138 0.01406 0.01636 Eigenvalues --- 0.01807 0.01927 0.02052 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02190 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02273 0.02297 0.02425 Eigenvalues --- 0.02499 0.02534 0.03255 0.04666 0.04689 Eigenvalues --- 0.04964 0.05137 0.05475 0.05554 0.05596 Eigenvalues --- 0.05826 0.06000 0.06751 0.06902 0.07355 Eigenvalues --- 0.07447 0.08564 0.08606 0.09858 0.12759 Eigenvalues --- 0.15069 0.15587 0.15785 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16085 0.16176 0.16881 0.18463 Eigenvalues --- 0.19035 0.19436 0.20800 0.22021 0.22211 Eigenvalues --- 0.22538 0.22943 0.23277 0.23417 0.23999 Eigenvalues --- 0.24449 0.24688 0.24850 0.24933 0.25018 Eigenvalues --- 0.25139 0.25334 0.25813 0.26117 0.27342 Eigenvalues --- 0.27803 0.29544 0.29807 0.30627 0.31469 Eigenvalues --- 0.32868 0.33660 0.34455 0.34507 0.34543 Eigenvalues --- 0.34661 0.34692 0.34822 0.35336 0.35419 Eigenvalues --- 0.35425 0.35471 0.35492 0.35496 0.35665 Eigenvalues --- 0.35804 0.35965 0.36048 0.36688 0.36932 Eigenvalues --- 0.40303 0.40383 0.41080 0.41974 0.42457 Eigenvalues --- 0.42992 0.44607 0.45513 0.46012 0.46747 Eigenvalues --- 0.46869 0.46963 0.47595 0.47800 0.48098 Eigenvalues --- 0.48434 0.49121 0.49373 0.51163 0.51796 Eigenvalues --- 0.52604 0.53969 0.54399 0.56547 0.59599 Eigenvalues --- 0.63056 0.68250 1.26494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.37208249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77210910D-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 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.685418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964475 7.976558 6.695306 2 9 0 -1.994934 10.815055 2.800225 3 9 0 2.386838 9.360421 -0.036199 4 8 0 1.081054 8.426431 4.479429 5 7 0 1.111849 11.203961 5.090588 6 7 0 2.122267 10.931495 5.941102 7 7 0 2.691535 12.622718 4.553006 8 7 0 -0.489683 7.380869 6.490436 9 7 0 3.765471 4.212445 11.970504 10 6 0 3.042649 11.807054 5.579353 11 6 0 1.468274 12.209246 4.271965 12 6 0 -0.110370 10.433906 5.116127 13 6 0 -0.055270 9.193677 4.184159 14 6 0 -1.352869 8.342772 4.378973 15 6 0 -1.366022 7.118852 3.456107 16 6 0 -1.475977 7.894146 5.808418 17 6 0 -2.183953 7.277355 8.050470 18 6 0 -0.864670 7.031823 7.769171 19 6 0 2.980408 4.692525 11.260192 20 6 0 0.122900 6.437259 8.679396 21 6 0 -0.115349 6.360435 10.059269 22 6 0 0.815490 5.786803 10.908724 23 6 0 2.015182 5.282233 10.387339 24 6 0 2.268688 5.360215 9.011649 25 6 0 1.328069 5.933211 8.170909 26 6 0 0.068885 9.646684 2.734786 27 6 0 1.185289 9.289564 1.978186 28 6 0 1.299781 9.720099 0.665693 29 6 0 0.335912 10.505881 0.054372 30 6 0 -0.782580 10.869136 0.796871 31 6 0 -0.895169 10.438609 2.108432 32 1 0 3.999930 11.861981 6.080449 33 1 0 0.813859 12.605674 3.508094 34 1 0 0.898242 7.980062 5.329391 35 1 0 -2.211520 8.977185 4.142396 36 1 0 -2.733949 7.069992 8.957259 37 1 0 -1.029220 6.767172 10.479610 38 1 0 0.623791 5.734336 11.974977 39 1 0 3.197073 4.969555 8.608930 40 1 0 1.518922 5.987298 7.104977 41 1 0 1.958270 8.675610 2.423283 42 1 0 0.459455 10.823639 -0.974774 43 1 0 -1.569417 11.481990 0.371145 44 1 0 -0.941502 11.084438 4.839075 45 1 0 -0.251448 10.109591 6.148628 46 1 0 -0.485071 6.498883 3.638102 47 1 0 -2.260428 6.516983 3.635705 48 1 0 -1.365568 7.427184 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916170 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441293 3.879318 5.595372 2.844141 0.000000 6 N 5.930887 5.179769 6.185984 3.081551 1.348539 7 N 7.626710 5.320045 5.638814 4.495319 2.190268 8 N 2.553705 5.260900 7.402024 2.757637 4.374987 9 N 9.342828 12.683483 13.136331 9.004442 10.161508 10 C 7.211351 5.838223 6.160400 4.060333 2.081009 11 C 6.590712 4.012928 5.245936 3.808237 1.344537 12 C 4.083905 3.010026 5.825366 2.419677 1.444803 13 C 4.031216 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712562 3.806262 5.595069 2.957217 5.049702 16 C 1.734644 4.224955 7.157572 2.930520 4.262276 17 C 1.713058 6.333729 9.519743 4.973227 5.919582 18 C 2.540647 6.346713 8.770318 4.068559 5.337431 19 C 8.183196 11.567646 12.237239 7.970467 9.162659 20 C 3.979691 7.629873 9.467412 4.744954 6.048059 21 C 4.695277 8.721823 10.824940 6.069130 7.046528 22 C 6.069272 9.946334 11.620293 6.955142 7.955133 23 C 6.759252 10.210654 11.199102 6.757365 7.996152 24 C 6.292590 9.301373 9.893390 5.599390 7.131785 25 C 4.977812 7.982418 8.956751 4.461411 6.108678 26 C 5.260828 2.372493 3.623977 2.357390 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654771 28 C 7.588152 4.075574 1.343024 4.033113 4.670853 29 C 7.835307 3.614989 2.350868 4.945754 5.143235 30 C 6.922370 2.342254 3.607692 4.795954 4.704995 31 C 5.602065 1.352690 4.066142 3.684555 3.675206 32 H 7.998594 6.913343 6.802445 4.783943 3.123112 33 H 6.772211 3.405394 5.056476 4.298949 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239781 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447742 7.244357 10.599567 6.036981 6.843319 37 H 4.419138 8.734467 11.356788 6.573322 7.301427 38 H 6.765955 10.809603 12.669853 7.977450 8.806238 39 H 7.118195 9.740013 9.730079 5.786216 7.456186 40 H 4.921974 7.361067 7.945290 3.610346 5.606875 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112191 43 H 7.364051 2.554662 4.507654 5.765366 5.435037 44 H 4.146918 2.310670 6.149666 3.359328 2.072148 45 H 3.494167 3.840471 6.765640 2.719341 2.043446 46 H 4.204457 4.648770 5.471449 2.622216 5.176643 47 H 3.462254 4.386564 6.570015 3.939970 5.954553 48 H 4.608832 3.468112 4.877592 3.358013 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441958 6.430456 0.000000 9 N 9.176025 11.265226 7.627345 0.000000 10 C 1.320821 1.357194 5.735726 9.952255 0.000000 11 C 2.201448 1.321481 5.662900 11.335494 2.085588 12 C 2.431635 3.599816 3.369516 10.035497 3.470107 13 C 3.293711 4.409004 2.965451 10.001895 4.286422 14 C 4.606333 5.891132 2.475606 10.044319 5.723875 15 C 5.734074 6.925280 3.169191 10.357334 6.776709 16 C 4.710674 6.426788 1.304369 8.888138 5.981747 17 C 6.028740 8.035892 2.305422 7.756029 7.344519 18 C 5.241285 7.365353 1.377538 6.858447 6.547158 19 C 8.243413 10.390272 6.482229 1.162473 9.104522 20 C 5.629731 7.866695 2.461138 5.389760 6.853459 21 C 6.546817 8.798507 3.730681 4.829849 7.727112 22 C 7.269992 9.520737 4.875017 3.508328 8.343013 23 C 7.189899 9.401044 5.085713 2.591209 8.169805 24 C 6.363085 8.532423 4.248314 3.508925 7.344481 25 C 5.530428 7.726433 2.867739 4.831033 6.645147 26 C 4.018406 4.363599 4.421632 11.335528 4.647798 27 C 4.390737 4.473074 5.177745 11.501343 4.770319 28 C 5.474843 5.047116 6.527007 12.814548 5.615784 29 C 6.166507 5.501606 7.202099 13.905517 6.288473 30 C 5.908058 5.408612 6.683598 13.778475 6.195498 31 C 4.902777 4.859086 5.358745 12.559743 5.424605 32 H 2.100200 2.150279 6.356500 9.657284 1.081898 33 H 3.230222 2.148906 6.155662 12.278871 3.145697 34 H 3.253211 5.037155 1.906146 8.155999 4.393954 35 H 5.082951 6.123599 3.320579 10.941044 6.138347 36 H 6.898641 8.925587 3.349417 7.712826 8.198725 37 H 6.918924 9.124477 4.072006 5.633689 8.123610 38 H 8.103304 10.334943 5.833617 3.490891 9.145097 39 H 6.619458 8.676231 4.888213 3.492344 7.480212 40 H 5.115047 7.205302 2.520753 5.645391 6.206354 41 H 4.182220 4.544564 4.920423 10.692766 4.576308 42 H 7.113784 6.226975 8.275439 14.906973 7.113127 43 H 6.704924 6.078235 7.445182 14.691917 6.964356 44 H 3.259531 3.955642 4.080142 10.965271 4.116266 45 H 2.520539 4.186044 2.760347 9.209029 3.749203 46 H 5.634720 6.959111 2.985587 9.629321 6.662578 47 H 6.634063 7.914758 3.468621 10.539982 7.738556 48 H 6.076979 6.932224 4.175828 11.318485 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379727 1.552343 0.000000 14 C 4.787475 2.541661 1.563891 0.000000 15 C 5.883109 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206900 4.782670 4.811646 3.912250 4.669293 18 C 6.669242 4.379701 4.263924 3.667474 4.342976 19 C 10.374148 8.959123 8.918854 8.913628 9.256471 20 C 7.385886 5.359523 5.276053 4.929757 5.473956 21 C 8.379101 6.405298 6.522866 6.142221 6.763219 22 C 9.258535 7.483780 7.588464 7.339783 7.878759 23 C 9.256372 7.670944 7.620080 7.537316 7.927654 24 C 8.367466 6.824760 6.587934 6.593407 6.867894 25 C 7.389860 5.626461 5.332771 5.231844 5.558168 26 C 3.299686 2.514486 1.523586 2.534744 2.994863 27 C 3.723713 3.582586 2.532686 3.619729 3.661343 28 C 4.385139 4.722755 3.806953 4.766764 4.653967 29 C 4.687407 5.081901 4.350867 5.121836 5.093167 30 C 4.351841 4.392866 3.848359 4.420317 4.634282 31 C 3.660860 3.108402 2.562017 3.123680 3.613685 32 H 3.130573 4.456892 5.211566 6.628146 7.627444 33 H 1.081163 2.855967 3.585272 4.860604 5.904219 34 H 4.396485 2.661603 1.921875 2.470295 3.062314 35 H 4.899377 2.735877 2.167493 1.093495 2.153894 36 H 8.125429 5.740503 5.870932 4.948541 5.668887 37 H 8.624877 6.561720 6.816832 6.309123 7.040362 38 H 10.098218 8.346782 8.551316 8.271058 8.857053 39 H 8.614588 7.279971 6.928170 7.069166 7.210610 40 H 6.836750 5.136384 4.614122 4.607227 4.787229 41 H 4.017997 3.823910 2.724596 3.859941 3.813285 42 H 5.519592 6.129900 5.434732 6.172668 6.057270 43 H 4.997286 5.073673 4.697669 5.095515 5.347461 44 H 2.719160 1.091206 2.188447 2.810276 4.221219 45 H 3.299675 1.091393 2.176355 2.732482 4.175699 46 H 6.068408 4.220114 2.782952 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862936 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403184 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860725 6.240633 5.749266 10.281207 6.755865 27 C 4.868285 7.230035 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846705 8.739653 29 C 6.573670 8.983913 8.545677 12.898018 9.538873 30 C 5.869153 8.214587 7.958937 12.719736 9.088213 31 C 4.527860 6.852905 6.606897 11.480082 7.760466 32 H 6.767812 7.946081 7.060209 8.903385 7.156361 33 H 5.721305 7.616498 7.214018 11.287465 8.078931 34 H 2.423585 4.171090 3.155874 7.093498 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939243 37 H 4.825940 2.737593 2.728296 4.581548 2.162636 38 H 6.862963 5.066172 4.646267 2.673935 3.406736 39 H 6.183324 5.881604 4.632052 2.674487 3.407296 40 H 3.779756 4.033545 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050809 9.622252 13.915464 10.609269 43 H 6.515005 8.776596 8.662069 13.615032 9.866118 44 H 3.376870 5.133286 5.001505 9.872622 6.121870 45 H 2.554097 3.920860 3.531977 8.118965 4.475595 46 H 2.763860 4.791785 4.182564 8.565555 5.078195 47 H 2.689354 4.480420 4.393033 9.430155 5.579017 48 H 3.434340 5.703713 5.399250 10.233834 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030033 9.070247 9.022089 7.912772 6.702751 27 C 8.693409 9.600031 9.352074 8.129154 7.045234 28 C 10.076171 10.982944 10.710596 9.465852 8.406521 29 C 10.839111 11.845533 11.699430 10.509344 9.368664 30 C 10.323062 11.429502 11.446311 10.350895 9.121109 31 C 8.969695 10.100039 10.178343 9.135343 7.873692 32 H 7.939367 8.388128 8.110587 7.339080 6.830753 33 H 9.098590 10.063117 10.119288 9.214245 8.156471 34 H 5.101206 5.995514 5.840264 4.722366 3.528254 35 H 6.800787 8.069977 8.397441 7.540847 6.166311 36 H 2.928304 4.248919 5.272141 5.287029 4.290759 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244284 9.036252 8.657045 7.382057 6.399462 42 H 11.916404 12.911778 12.736761 11.526099 10.407416 43 H 11.054609 12.213252 12.313021 11.263458 10.001035 44 H 7.088665 8.245763 8.555163 7.777045 6.541194 45 H 5.419208 6.517927 6.812318 6.091351 4.901699 46 H 6.433292 7.420274 7.299569 6.144490 4.914652 47 H 6.774072 7.930400 8.086410 7.124029 5.812588 48 H 7.826017 8.928281 8.927705 7.816104 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617306 5.600723 6.418571 7.181758 7.195439 33 H 3.147795 3.670853 4.079450 4.070106 3.593733 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294820 8.306286 9.593963 10.024509 9.210498 37 H 8.335450 9.140061 10.509852 11.159172 10.518668 38 H 10.049653 10.625007 12.010129 12.843339 12.381200 39 H 8.134290 8.165569 9.447878 10.583837 10.567448 40 H 5.881521 6.107394 7.446221 8.457430 8.301894 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985971 4.051053 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321370 3.651483 4.732563 5.438122 5.221132 47 H 4.004047 4.723086 5.635248 5.956361 5.402245 48 H 2.662852 3.187454 3.923819 4.232240 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462577 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025322 4.971974 0.000000 35 H 2.829408 7.117599 4.766675 3.474743 0.000000 36 H 7.850804 8.751248 8.539562 5.213681 5.205116 37 H 9.141883 8.402503 9.278312 5.631249 6.814857 38 H 11.035676 9.148323 10.905940 7.020144 8.938926 39 H 9.429394 7.385346 9.487283 5.010304 8.078608 40 H 7.113892 6.458867 7.565552 2.740266 5.624279 41 H 3.368889 5.262718 4.234607 3.170632 4.520337 42 H 3.389604 7.961739 4.837082 6.929716 6.060439 43 H 2.135748 7.984872 4.096721 6.552637 4.572600 44 H 2.806359 5.153963 2.677118 3.641733 2.557112 45 H 4.104365 4.598884 3.786519 2.554962 3.024764 46 H 4.246117 7.405614 6.244759 2.639679 3.062176 47 H 4.424438 8.587076 6.822000 3.871224 2.512315 48 H 3.062606 7.870491 5.725154 3.737167 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305505 0.000000 38 H 4.707974 2.456689 0.000000 39 H 6.301603 4.959075 4.305455 0.000000 40 H 4.763412 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801797 10.082995 7.316536 5.416484 42 H 11.087515 12.242303 13.914887 11.559075 9.476024 43 H 9.723334 11.167022 13.133721 11.532230 9.223555 44 H 6.023959 7.103669 9.055100 8.290441 6.096625 45 H 4.826012 5.525767 7.338614 6.660732 4.587169 46 H 5.803193 6.868355 8.444974 6.372296 4.036945 47 H 5.371125 6.958269 8.858596 7.543993 5.157509 48 H 6.700444 8.105767 9.917402 8.081590 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490536 6.393299 6.056416 4.762140 4.403922 47 H 4.891529 6.870339 5.982152 4.904010 4.822616 48 H 3.550592 5.129149 4.542116 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611712250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000026 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2413 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2430 611. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000045 0.000000548 0.000000298 2 9 0.000000374 0.000001029 0.000000598 3 9 -0.000000264 0.000000477 -0.000000074 4 8 -0.000000050 -0.000000006 -0.000000168 5 7 0.000000681 -0.000000156 0.000000532 6 7 0.000000467 -0.000000375 0.000000178 7 7 0.000001147 -0.000000292 0.000000453 8 7 -0.000000096 -0.000000064 -0.000000086 9 7 -0.000000447 -0.000002026 -0.000001112 10 6 0.000000783 -0.000000835 0.000000419 11 6 0.000000527 -0.000000305 0.000000627 12 6 0.000000601 0.000000254 0.000000330 13 6 0.000000054 0.000000501 0.000000143 14 6 -0.000000190 0.000000443 0.000000057 15 6 -0.000000540 0.000000855 -0.000000072 16 6 -0.000000202 0.000000425 0.000000198 17 6 -0.000000057 0.000000180 -0.000000067 18 6 -0.000000087 -0.000000086 -0.000000212 19 6 -0.000000377 -0.000001701 -0.000000926 20 6 -0.000000203 -0.000000537 -0.000000442 21 6 -0.000000125 -0.000000704 -0.000000422 22 6 -0.000000203 -0.000001128 -0.000000515 23 6 -0.000000299 -0.000001334 -0.000000736 24 6 -0.000000428 -0.000001084 -0.000000790 25 6 -0.000000468 -0.000000683 -0.000000572 26 6 0.000000029 0.000000536 0.000000205 27 6 -0.000000138 0.000000406 0.000000088 28 6 -0.000000229 0.000000671 0.000000144 29 6 0.000000018 0.000000971 0.000000345 30 6 0.000000123 0.000001114 0.000000600 31 6 0.000000073 0.000000943 0.000000459 32 1 0.000000921 -0.000000999 0.000000271 33 1 0.000000816 0.000000293 0.000000660 34 1 -0.000000149 -0.000000192 -0.000000030 35 1 -0.000000012 0.000000878 0.000000320 36 1 -0.000000062 0.000000104 0.000000012 37 1 0.000000033 -0.000000623 -0.000000182 38 1 -0.000000090 -0.000001282 -0.000000525 39 1 -0.000000560 -0.000001253 -0.000000912 40 1 -0.000000440 -0.000000575 -0.000000544 41 1 -0.000000265 0.000000154 -0.000000117 42 1 -0.000000042 0.000001144 0.000000401 43 1 0.000000250 0.000001396 0.000000707 44 1 0.000000569 0.000000413 0.000000627 45 1 0.000000465 0.000000032 0.000000298 46 1 -0.000000650 0.000000539 -0.000000285 47 1 -0.000000660 0.000000963 -0.000000129 48 1 -0.000000553 0.000000972 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000057 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= -6.73D-11 DEPred=-1.69D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00300 0.00324 0.00414 0.00662 Eigenvalues --- 0.00805 0.00957 0.01128 0.01409 0.01635 Eigenvalues --- 0.01808 0.01928 0.02050 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02248 0.02262 0.02273 0.02298 0.02421 Eigenvalues --- 0.02498 0.02534 0.03251 0.04661 0.04689 Eigenvalues --- 0.04926 0.05132 0.05476 0.05556 0.05596 Eigenvalues --- 0.05801 0.05973 0.06752 0.06893 0.07343 Eigenvalues --- 0.07454 0.08550 0.08608 0.09833 0.12770 Eigenvalues --- 0.15117 0.15586 0.15779 0.15858 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16086 0.16180 0.16910 0.18386 Eigenvalues --- 0.19025 0.19429 0.20798 0.22017 0.22102 Eigenvalues --- 0.22427 0.22943 0.23291 0.23414 0.24003 Eigenvalues --- 0.24430 0.24687 0.24850 0.24937 0.25021 Eigenvalues --- 0.25141 0.25335 0.25815 0.26088 0.27413 Eigenvalues --- 0.27812 0.29545 0.29819 0.30655 0.31473 Eigenvalues --- 0.32872 0.33672 0.34450 0.34507 0.34537 Eigenvalues --- 0.34641 0.34691 0.34821 0.35336 0.35419 Eigenvalues --- 0.35424 0.35472 0.35493 0.35496 0.35666 Eigenvalues --- 0.35803 0.35965 0.36040 0.36701 0.36939 Eigenvalues --- 0.40279 0.40383 0.41072 0.41978 0.42453 Eigenvalues --- 0.42999 0.44599 0.45513 0.45969 0.46739 Eigenvalues --- 0.46875 0.46965 0.47600 0.47816 0.48098 Eigenvalues --- 0.48432 0.49164 0.49387 0.51128 0.51767 Eigenvalues --- 0.52546 0.53965 0.54382 0.56562 0.59623 Eigenvalues --- 0.63096 0.68233 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.26467390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74626876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.518106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976552 6.695307 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386821 9.360401 -0.036207 4 8 0 1.081049 8.426432 4.479428 5 7 0 1.111862 11.203955 5.090588 6 7 0 2.122267 10.931488 5.941119 7 7 0 2.691576 12.622678 4.552998 8 7 0 -0.489686 7.380880 6.490440 9 7 0 3.765484 4.212470 11.970504 10 6 0 3.042665 11.807027 5.579364 11 6 0 1.468312 12.209218 4.271950 12 6 0 -0.110366 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352876 8.342782 4.378978 15 6 0 -1.366037 7.118863 3.456111 16 6 0 -1.475981 7.894155 5.808422 17 6 0 -2.183960 7.277345 8.050468 18 6 0 -0.864674 7.031824 7.769172 19 6 0 2.980418 4.692546 11.260193 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115378 6.360377 10.059262 22 6 0 0.815464 5.786750 10.908716 23 6 0 2.015188 5.282247 10.387340 24 6 0 2.268721 5.360289 9.011658 25 6 0 1.328097 5.933278 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289557 1.978182 28 6 0 1.299768 9.720087 0.665687 29 6 0 0.335902 10.505873 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895173 10.438613 2.108432 32 1 0 3.999942 11.861950 6.080470 33 1 0 0.813912 12.605642 3.508065 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211525 8.977199 4.142404 36 1 0 -2.733958 7.069977 8.957255 37 1 0 -1.029275 6.767060 10.479598 38 1 0 0.623743 5.734235 11.974963 39 1 0 3.197130 4.969681 8.608945 40 1 0 1.518972 5.987410 7.104992 41 1 0 1.958257 8.675599 2.423278 42 1 0 0.459443 10.823627 -0.974780 43 1 0 -1.569421 11.481993 0.371144 44 1 0 -0.941491 11.084453 4.839070 45 1 0 -0.251449 10.109602 6.148625 46 1 0 -0.485087 6.498892 3.638102 47 1 0 -2.260443 6.516996 3.635713 48 1 0 -1.365587 7.427195 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441308 3.879325 5.595377 2.844134 0.000000 6 N 5.930890 5.179777 6.186011 3.081555 1.348539 7 N 7.626727 5.320060 5.638806 4.495296 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374979 9 N 9.342829 12.683480 13.136325 9.004437 10.161487 10 C 7.211358 5.838235 6.160418 4.060323 2.081009 11 C 6.590735 4.012941 5.245917 3.808213 1.344537 12 C 4.083922 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842867 15 C 3.712552 3.806260 5.595063 2.957219 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519742 4.973229 5.919594 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237233 7.970463 9.162640 20 C 3.979691 7.629876 9.467409 4.744954 6.048054 21 C 4.695275 8.721844 10.824954 6.069149 7.046565 22 C 6.069271 9.946351 11.620305 6.955157 7.955160 23 C 6.759253 10.210654 11.199098 6.757362 7.996137 24 C 6.292593 9.301356 9.893367 5.599367 7.131728 25 C 4.977815 7.982400 8.956728 4.461385 6.108619 26 C 5.260833 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945753 5.143243 30 C 6.922375 2.342254 3.607692 4.795954 4.705003 31 C 5.602072 1.352690 4.066142 3.684555 3.675213 32 H 7.998596 6.913356 6.802474 4.783937 3.123112 33 H 6.772241 3.405409 5.056432 4.298919 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239771 35 H 2.843510 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036985 6.843334 37 H 4.419135 8.734506 11.356817 6.573357 7.301502 38 H 6.765953 10.809629 12.669875 7.977474 8.806288 39 H 7.118199 9.739982 9.730040 5.786177 7.456095 40 H 4.921980 7.361032 7.945248 3.610290 5.606773 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112200 43 H 7.364058 2.554662 4.507654 5.765366 5.435047 44 H 4.146945 2.310669 6.149663 3.359328 2.072149 45 H 3.494183 3.840467 6.765643 2.719343 2.043445 46 H 4.204448 4.648767 5.471438 2.622217 5.176638 47 H 3.462238 4.386564 6.570009 3.939971 5.954552 48 H 4.608823 3.468107 4.877588 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430440 0.000000 9 N 9.175993 11.265179 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952208 0.000000 11 C 2.201448 1.321481 5.662888 11.335462 2.085588 12 C 2.431634 3.599816 3.369516 10.035491 3.470106 13 C 3.293716 4.408996 2.965450 10.001891 4.286421 14 C 4.606332 5.891127 2.475606 10.044319 5.723871 15 C 5.734077 6.925270 3.169195 10.357341 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028740 8.035903 2.305422 7.756031 7.344521 18 C 5.241276 7.365347 1.377538 6.858448 6.547147 19 C 8.243384 10.390230 6.482229 1.162473 9.104479 20 C 5.629717 7.866679 2.461138 5.389761 6.853439 21 C 6.546848 8.798542 3.730686 4.829849 7.727142 22 C 7.270013 9.520759 4.875021 3.508328 8.343031 23 C 7.189874 9.401009 5.085714 2.591209 8.169768 24 C 6.363012 8.532335 4.248310 3.508925 7.344390 25 C 5.530354 7.726351 2.867733 4.831033 6.645061 26 C 4.018420 4.363596 4.421631 11.335524 4.647808 27 C 4.390758 4.473065 5.177743 11.501338 4.770331 28 C 5.474868 5.047113 6.527005 12.814542 5.615802 29 C 6.166530 5.501612 7.202098 13.905512 6.288494 30 C 5.908076 5.408624 6.683597 13.778471 6.195518 31 C 4.902791 4.859096 5.358745 12.559739 5.424620 32 H 2.100200 2.150279 6.356478 9.657226 1.081898 33 H 3.230222 2.148906 6.155654 12.278844 3.145697 34 H 3.253206 5.037131 1.906145 8.155995 4.393937 35 H 5.082949 6.123602 3.320578 10.941043 6.138347 36 H 6.898642 8.925603 3.349417 7.712831 8.198730 37 H 6.918994 9.124559 4.072016 5.633688 8.123686 38 H 8.103351 10.334996 5.833623 3.490891 9.145145 39 H 6.619349 8.676097 4.888206 3.492345 7.480076 40 H 5.114927 7.205168 2.520742 5.645390 6.206217 41 H 4.182241 4.544546 4.920420 10.692760 4.576315 42 H 7.113808 6.226984 8.275437 14.906968 7.113150 43 H 6.704941 6.078253 7.445183 14.691914 6.964377 44 H 3.259528 3.955648 4.080148 10.965268 4.116267 45 H 2.520532 4.186045 2.760347 9.209027 3.749200 46 H 5.634722 6.959093 2.985592 9.629330 6.662570 47 H 6.634063 7.914750 3.468623 10.539990 7.738551 48 H 6.076986 6.932216 4.175831 11.318493 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552344 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912249 4.669286 18 C 6.669243 4.379709 4.263927 3.667474 4.342975 19 C 10.374120 8.959119 8.918851 8.913629 9.256477 20 C 7.385878 5.359528 5.276054 4.929758 5.473958 21 C 8.379140 6.405336 6.522887 6.142227 6.763212 22 C 9.258562 7.483809 7.588480 7.339788 7.878756 23 C 9.256349 7.670943 7.620078 7.537317 7.927659 24 C 8.367396 6.824727 6.587913 6.593402 6.867907 25 C 7.389793 5.626425 5.332748 5.231839 5.558181 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661338 28 C 4.385124 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628143 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396463 2.661602 1.921875 2.470295 3.062318 35 H 4.899381 2.735877 2.167493 1.093495 2.153894 36 H 8.125451 5.740521 5.870938 4.948539 5.668878 37 H 8.624959 6.561787 6.816870 6.309135 7.040351 38 H 10.098272 8.346829 8.551342 8.271066 8.857045 39 H 8.614478 7.279915 6.928134 7.069158 7.210629 40 H 6.836636 5.136315 4.614076 4.607216 4.787254 41 H 4.017972 3.823911 2.724596 3.859939 3.813280 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997296 5.073673 4.697669 5.095515 5.347457 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732480 4.175698 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281203 6.755866 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122626 8.522813 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898014 9.538872 30 C 5.869154 8.214591 7.958939 12.719733 9.088214 31 C 4.527862 6.852910 6.606900 11.480079 7.760467 32 H 6.767802 7.946077 7.060193 8.903331 7.156334 33 H 5.721308 7.616523 7.214024 11.287442 8.078928 34 H 2.423585 4.171092 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591099 2.151776 41 H 4.885064 7.125892 6.264943 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609268 43 H 6.515007 8.776602 8.662072 13.615029 9.866119 44 H 3.376881 5.133310 5.001520 9.872622 6.121880 45 H 2.554099 3.920878 3.531988 8.118964 4.475602 46 H 2.763860 4.791778 4.182564 8.565563 5.078198 47 H 2.689352 4.480407 4.393029 9.430161 5.579016 48 H 3.434340 5.703706 5.399249 10.233841 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030052 9.070262 9.022087 7.912752 6.702729 27 C 8.693426 9.600045 9.352071 8.129132 7.045211 28 C 10.076187 10.982957 10.710593 9.465830 8.406499 29 C 10.839128 11.845547 11.699427 10.509323 9.368643 30 C 10.323080 11.429517 11.446309 10.350876 9.121090 31 C 8.969715 10.100055 10.178342 9.135324 7.873673 32 H 7.939392 8.388141 8.110540 7.338977 6.830657 33 H 9.098632 10.063148 10.119270 9.214182 8.156411 34 H 5.101223 5.995527 5.840261 4.722345 3.528229 35 H 6.800794 8.069982 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036265 8.657041 7.382033 6.399437 42 H 11.916421 12.911792 12.736758 11.526079 10.407395 43 H 11.054629 12.213267 12.313020 11.263440 10.001017 44 H 7.088706 8.245796 8.555165 7.777018 6.541166 45 H 5.419251 6.517961 6.812320 6.091320 4.901665 46 H 6.433286 7.420271 7.299576 6.144508 4.914670 47 H 6.774055 7.930388 8.086415 7.124050 5.812611 48 H 7.826014 8.928280 8.927711 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418597 7.181786 7.195463 33 H 3.147772 3.670814 4.079411 4.070080 3.593722 34 H 3.193343 3.609399 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294825 8.306287 9.593964 10.024512 9.210503 37 H 8.335486 9.140094 10.509884 11.159206 10.518703 38 H 10.049679 10.625030 12.010152 12.843363 12.381226 39 H 8.134254 8.165531 9.447840 10.583801 10.567414 40 H 5.881478 6.107349 7.446179 8.457391 8.301857 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438113 5.221125 47 H 4.004044 4.723081 5.635242 5.956357 5.402242 48 H 2.662849 3.187451 3.923814 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094504 4.161867 0.000000 34 H 4.431180 5.025307 4.971951 0.000000 35 H 2.829409 7.117599 4.766682 3.474743 0.000000 36 H 7.850810 8.751246 8.539593 5.213684 5.205115 37 H 9.141921 8.402574 9.278398 5.631280 6.814871 38 H 11.035702 9.148369 10.905997 7.020165 8.938934 39 H 9.429361 7.385192 9.487182 5.010270 8.078598 40 H 7.113854 6.458720 7.565448 2.740210 5.624267 41 H 3.368889 5.262733 4.234564 3.170631 4.520336 42 H 3.389604 7.961771 4.837057 6.929716 6.060440 43 H 2.135748 7.984897 4.096722 6.552637 4.572602 44 H 2.806357 5.153963 2.677131 3.641735 2.557118 45 H 4.104363 4.598879 3.786525 2.554964 3.024758 46 H 4.246112 7.405608 6.244735 2.639683 3.062175 47 H 4.424436 8.587072 6.821992 3.871226 2.512316 48 H 3.062602 7.870495 5.725136 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801827 10.083017 7.316495 5.416436 42 H 11.087516 12.242336 13.914911 11.559040 9.475986 43 H 9.723340 11.167059 13.133747 11.532198 9.223520 44 H 6.023986 7.103742 9.055151 8.290391 6.096567 45 H 4.826031 5.525842 7.338665 6.660680 4.587101 46 H 5.803185 6.868342 8.444966 6.372322 4.036979 47 H 5.371110 6.958238 8.858574 7.544026 5.157552 48 H 6.700436 8.105759 9.917398 8.081607 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393289 6.056409 4.762143 4.403923 47 H 4.891523 6.870335 5.982150 4.904016 4.822614 48 H 3.550590 5.129143 4.542110 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615616399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000032 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000598 0.000000155 2 9 0.000000292 0.000001061 0.000000641 3 9 -0.000000320 0.000000514 -0.000000045 4 8 -0.000000159 0.000000007 -0.000000184 5 7 0.000000691 0.000000008 0.000000273 6 7 0.000000714 -0.000000542 0.000000391 7 7 0.000000724 -0.000000377 0.000000380 8 7 -0.000000370 0.000000103 -0.000000110 9 7 -0.000000466 -0.000002017 -0.000001124 10 6 0.000000794 -0.000000842 0.000000412 11 6 0.000000828 0.000000026 0.000000635 12 6 0.000000427 0.000000024 0.000000389 13 6 0.000000111 0.000000366 0.000000145 14 6 -0.000000123 0.000000637 0.000000147 15 6 -0.000000506 0.000000727 -0.000000101 16 6 0.000000056 0.000000339 -0.000000031 17 6 -0.000000003 0.000000172 0.000000016 18 6 -0.000000133 -0.000000234 -0.000000102 19 6 -0.000000366 -0.000001736 -0.000000919 20 6 -0.000000228 -0.000000511 -0.000000300 21 6 -0.000000069 -0.000000744 -0.000000412 22 6 -0.000000057 -0.000001118 -0.000000586 23 6 -0.000000440 -0.000001252 -0.000000744 24 6 -0.000000495 -0.000001127 -0.000000768 25 6 -0.000000338 -0.000000773 -0.000000507 26 6 0.000000029 0.000000553 0.000000244 27 6 -0.000000139 0.000000440 0.000000041 28 6 -0.000000153 0.000000599 0.000000188 29 6 -0.000000023 0.000001006 0.000000334 30 6 0.000000146 0.000001129 0.000000490 31 6 0.000000178 0.000000899 0.000000496 32 1 0.000000891 -0.000000989 0.000000264 33 1 0.000000855 0.000000212 0.000000755 34 1 -0.000000191 -0.000000100 -0.000000089 35 1 -0.000000018 0.000000879 0.000000321 36 1 0.000000004 0.000000105 0.000000053 37 1 0.000000031 -0.000000551 -0.000000192 38 1 -0.000000055 -0.000001255 -0.000000548 39 1 -0.000000586 -0.000001286 -0.000000894 40 1 -0.000000490 -0.000000603 -0.000000588 41 1 -0.000000247 0.000000169 -0.000000136 42 1 -0.000000036 0.000001138 0.000000413 43 1 0.000000241 0.000001396 0.000000721 44 1 0.000000578 0.000000434 0.000000538 45 1 0.000000439 0.000000039 0.000000389 46 1 -0.000000689 0.000000544 -0.000000303 47 1 -0.000000683 0.000000955 -0.000000125 48 1 -0.000000557 0.000000979 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000041 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= 3.41D-11 DEPred=-2.52D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00293 0.00324 0.00411 0.00648 Eigenvalues --- 0.00809 0.00961 0.01134 0.01407 0.01636 Eigenvalues --- 0.01807 0.01928 0.02051 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02249 0.02262 0.02273 0.02297 0.02424 Eigenvalues --- 0.02499 0.02533 0.03254 0.04666 0.04689 Eigenvalues --- 0.04951 0.05137 0.05477 0.05554 0.05596 Eigenvalues --- 0.05821 0.05987 0.06751 0.06900 0.07352 Eigenvalues --- 0.07451 0.08565 0.08607 0.09847 0.12764 Eigenvalues --- 0.15090 0.15591 0.15786 0.15866 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16086 0.16181 0.16890 0.18433 Eigenvalues --- 0.19047 0.19435 0.20832 0.22020 0.22181 Eigenvalues --- 0.22472 0.22948 0.23286 0.23421 0.23998 Eigenvalues --- 0.24443 0.24678 0.24850 0.24936 0.25021 Eigenvalues --- 0.25143 0.25336 0.25814 0.26110 0.27360 Eigenvalues --- 0.27806 0.29544 0.29810 0.30635 0.31472 Eigenvalues --- 0.32872 0.33668 0.34455 0.34506 0.34543 Eigenvalues --- 0.34655 0.34691 0.34823 0.35336 0.35419 Eigenvalues --- 0.35425 0.35473 0.35493 0.35496 0.35666 Eigenvalues --- 0.35807 0.35965 0.36039 0.36710 0.36942 Eigenvalues --- 0.40288 0.40389 0.41081 0.41979 0.42457 Eigenvalues --- 0.42999 0.44597 0.45513 0.46029 0.46739 Eigenvalues --- 0.46873 0.46966 0.47601 0.47821 0.48096 Eigenvalues --- 0.48427 0.49197 0.49378 0.51123 0.51802 Eigenvalues --- 0.52585 0.53964 0.54404 0.56545 0.59628 Eigenvalues --- 0.63091 0.68246 1.26494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.80286647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78168170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 -0.00000 -0.00000 1.27932 D6 -0.82539 0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56102 -0.00000 0.00000 0.00001 0.00001 -1.56101 D15 2.57658 0.00000 0.00000 0.00001 0.00001 2.57660 D16 0.53644 0.00000 0.00000 0.00001 0.00001 0.53645 D17 1.54051 0.00000 0.00000 0.00001 0.00001 1.54052 D18 -0.60507 0.00000 0.00000 0.00002 0.00002 -0.60505 D19 -2.64521 0.00000 0.00000 0.00002 0.00002 -2.64520 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00001 0.00001 0.92729 D31 3.04347 0.00000 0.00000 0.00001 0.00001 3.04347 D32 -1.12614 0.00000 0.00000 0.00001 0.00001 -1.12613 D33 3.05566 0.00000 0.00000 0.00001 0.00001 3.05567 D34 -1.11134 0.00000 0.00000 0.00000 0.00000 -1.11134 D35 1.00224 0.00000 0.00000 0.00000 0.00000 1.00224 D36 -1.13918 0.00000 0.00000 0.00001 0.00001 -1.13918 D37 0.97700 -0.00000 0.00000 0.00000 0.00000 0.97700 D38 3.09058 -0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 -0.00000 0.00000 0.00000 0.00000 -1.05418 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02811 D45 1.01244 0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 -0.00000 0.00000 -0.00000 -0.00000 -2.11155 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 0.00000 0.00000 1.00726 D55 3.10225 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13042 -0.00000 0.00000 0.00000 0.00000 -1.13042 D58 0.96457 0.00000 0.00000 0.00000 0.00000 0.96457 D59 3.05524 -0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 -0.00000 0.00000 0.00000 0.00000 3.08694 D61 -1.10126 0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36322 -0.00000 0.00000 -0.00001 -0.00001 2.36321 D64 -0.80572 -0.00000 0.00000 -0.00000 -0.00000 -0.80573 D65 -1.77099 -0.00000 0.00000 -0.00001 -0.00001 -1.77100 D66 1.34325 0.00000 0.00000 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0.00000 3.13968 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00352 0.00000 0.00000 -0.00000 -0.00000 0.00352 D95 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 -0.00000 -0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.042740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976555 6.695305 2 9 0 -1.994933 10.815059 2.800227 3 9 0 2.386831 9.360414 -0.036203 4 8 0 1.081053 8.426431 4.479428 5 7 0 1.111854 11.203959 5.090588 6 7 0 2.122269 10.931492 5.941106 7 7 0 2.691549 12.622705 4.553002 8 7 0 -0.489684 7.380873 6.490438 9 7 0 3.765474 4.212454 11.970506 10 6 0 3.042656 11.807044 5.579354 11 6 0 1.468287 12.209237 4.271960 12 6 0 -0.110368 10.433908 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352871 8.342776 4.378975 15 6 0 -1.366027 7.118856 3.456109 16 6 0 -1.475978 7.894149 5.808419 17 6 0 -2.183956 7.277350 8.050469 18 6 0 -0.864672 7.031823 7.769171 19 6 0 2.980410 4.692533 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115360 6.360414 10.059266 22 6 0 0.815480 5.786784 10.908722 23 6 0 2.015184 5.282238 10.387341 24 6 0 2.268700 5.360242 9.011654 25 6 0 1.328079 5.933235 8.170913 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185285 9.289562 1.978184 28 6 0 1.299776 9.720095 0.665690 29 6 0 0.335908 10.505879 0.054370 30 6 0 -0.782582 10.869136 0.796871 31 6 0 -0.895171 10.438611 2.108433 32 1 0 3.999936 11.861970 6.080453 33 1 0 0.813876 12.605664 3.508086 34 1 0 0.898241 7.980064 5.329391 35 1 0 -2.211522 8.977190 4.142399 36 1 0 -2.733953 7.069985 8.957257 37 1 0 -1.029241 6.767132 10.479605 38 1 0 0.623773 5.734300 11.974973 39 1 0 3.197094 4.969600 8.608937 40 1 0 1.518941 5.987338 7.104983 41 1 0 1.958265 8.675606 2.423280 42 1 0 0.459450 10.823635 -0.974776 43 1 0 -1.569419 11.481992 0.371146 44 1 0 -0.941498 11.084443 4.839074 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485077 6.498886 3.638102 47 1 0 -2.260433 6.516987 3.635707 48 1 0 -1.365575 7.427188 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916173 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441299 3.879320 5.595374 2.844139 0.000000 6 N 5.930890 5.179772 6.185993 3.081553 1.348539 7 N 7.626717 5.320049 5.638811 4.495312 2.190268 8 N 2.553705 5.260900 7.402024 2.757637 4.374984 9 N 9.342828 12.683482 13.136331 9.004441 10.161501 10 C 7.211355 5.838226 6.160405 4.060329 2.081009 11 C 6.590721 4.012932 5.245930 3.808230 1.344537 12 C 4.083912 3.010026 5.825367 2.419677 1.444803 13 C 4.031219 2.882088 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712558 3.806261 5.595067 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333731 9.519743 4.973228 5.919587 18 C 2.540648 6.346714 8.770318 4.068560 5.337432 19 C 8.183196 11.567645 12.237239 7.970466 9.162653 20 C 3.979691 7.629874 9.467412 4.744954 6.048057 21 C 4.695276 8.721830 10.824946 6.069137 7.046542 22 C 6.069271 9.946339 11.620299 6.955148 7.955143 23 C 6.759252 10.210654 11.199103 6.757365 7.996148 24 C 6.292591 9.301367 9.893384 5.599383 7.131765 25 C 4.977813 7.982412 8.956745 4.461402 6.108657 26 C 5.260830 2.372493 3.623977 2.357390 3.010431 27 C 6.418391 3.621696 2.346591 2.648034 3.654773 28 C 7.588152 4.075574 1.343024 4.033114 4.670855 29 C 7.835307 3.614989 2.350868 4.945754 5.143238 30 C 6.922371 2.342254 3.607692 4.795954 4.704997 31 C 5.602067 1.352690 4.066142 3.684555 3.675208 32 H 7.998597 6.913347 6.802453 4.783941 3.123112 33 H 6.772221 3.405398 5.056463 4.298940 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239777 35 H 2.843509 2.286066 6.225144 3.355290 4.111251 36 H 2.447741 7.244360 10.599567 6.036983 6.843325 37 H 4.419137 8.734480 11.356799 6.573335 7.301454 38 H 6.765954 10.809611 12.669863 7.977460 8.806256 39 H 7.118196 9.740003 9.730068 5.786203 7.456154 40 H 4.921977 7.361055 7.945276 3.610327 5.606839 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869007 4.502745 2.595523 5.990102 6.112194 43 H 7.364053 2.554662 4.507654 5.765366 5.435040 44 H 4.146928 2.310669 6.149665 3.359328 2.072148 45 H 3.494174 3.840470 6.765641 2.719342 2.043445 46 H 4.204453 4.648769 5.471445 2.622216 5.176641 47 H 3.462247 4.386564 6.570013 3.939971 5.954553 48 H 4.608828 3.468111 4.877591 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441954 6.430451 0.000000 9 N 9.176015 11.265212 7.627345 0.000000 10 C 1.320821 1.357194 5.735720 9.952240 0.000000 11 C 2.201448 1.321481 5.662896 11.335485 2.085588 12 C 2.431634 3.599816 3.369515 10.035495 3.470106 13 C 3.293712 4.409001 2.965451 10.001894 4.286421 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925276 3.169193 10.357337 6.776708 16 C 4.710672 6.426787 1.304369 8.888138 5.981745 17 C 6.028742 8.035897 2.305422 7.756029 7.344522 18 C 5.241283 7.365352 1.377538 6.858447 6.547156 19 C 8.243404 10.390259 6.482229 1.162473 9.104509 20 C 5.629727 7.866690 2.461138 5.389760 6.853453 21 C 6.546830 8.798521 3.730683 4.829849 7.727125 22 C 7.270001 9.520747 4.875019 3.508328 8.343021 23 C 7.189891 9.401033 5.085714 2.591209 8.169794 24 C 6.363060 8.532394 4.248313 3.508925 7.344450 25 C 5.530402 7.726405 2.867737 4.831033 6.645118 26 C 4.018410 4.363597 4.421632 11.335527 4.647801 27 C 4.390743 4.473070 5.177745 11.501343 4.770322 28 C 5.474851 5.047115 6.527006 12.814548 5.615789 29 C 6.166514 5.501607 7.202099 13.905517 6.288479 30 C 5.908063 5.408615 6.683597 13.778474 6.195504 31 C 4.902781 4.859088 5.358745 12.559742 5.424609 32 H 2.100201 2.150279 6.356493 9.657266 1.081898 33 H 3.230222 2.148906 6.155659 12.278863 3.145697 34 H 3.253209 5.037147 1.906146 8.155998 4.393948 35 H 5.082950 6.123600 3.320579 10.941044 6.138346 36 H 6.898644 8.925594 3.349417 7.712827 8.198729 37 H 6.918951 9.124508 4.072009 5.633689 8.123640 38 H 8.103323 10.334964 5.833619 3.490891 9.145117 39 H 6.619420 8.676185 4.888211 3.492345 7.480165 40 H 5.115004 7.205256 2.520749 5.645391 6.206306 41 H 4.182226 4.544558 4.920422 10.692766 4.576310 42 H 7.113792 6.226977 8.275439 14.906973 7.113134 43 H 6.704929 6.078240 7.445182 14.691917 6.964362 44 H 3.259530 3.955644 4.080143 10.965269 4.116266 45 H 2.520537 4.186044 2.760346 9.209028 3.749202 46 H 5.634720 6.959105 2.985589 9.629325 6.662575 47 H 6.634063 7.914755 3.468622 10.539986 7.738554 48 H 6.076981 6.932221 4.175829 11.318489 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965558 2.519009 1.503240 2.479221 17 C 7.206907 4.782676 4.811648 3.912250 4.669290 18 C 6.669242 4.379704 4.263925 3.667474 4.342976 19 C 10.374139 8.959122 8.918853 8.913629 9.256474 20 C 7.385884 5.359524 5.276054 4.929758 5.473957 21 C 8.379116 6.405311 6.522874 6.142223 6.763217 22 C 9.258545 7.483790 7.588470 7.339784 7.878759 23 C 9.256365 7.670943 7.620079 7.537317 7.927656 24 C 8.367442 6.824748 6.587927 6.593406 6.867900 25 C 7.389837 5.626448 5.332763 5.231843 5.558174 26 C 3.299683 2.514486 1.523586 2.534744 2.994862 27 C 3.723708 3.582587 2.532686 3.619729 3.661341 28 C 4.385134 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081902 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211566 6.628145 7.627443 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396478 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125437 5.740510 5.870935 4.948540 5.668884 37 H 8.624906 6.561744 6.816846 6.309127 7.040358 38 H 10.098238 8.346799 8.551326 8.271061 8.857050 39 H 8.614550 7.279951 6.928158 7.069163 7.210618 40 H 6.836710 5.136359 4.614106 4.607224 4.787239 41 H 4.017990 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997289 5.073673 4.697669 5.095514 5.347459 44 H 2.719162 1.091206 2.188447 2.810277 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846705 8.739653 29 C 6.573670 8.983913 8.545678 12.898018 9.538873 30 C 5.869154 8.214588 7.958937 12.719736 9.088214 31 C 4.527861 6.852907 6.606898 11.480082 7.760466 32 H 6.767809 7.946082 7.060205 8.903369 7.156354 33 H 5.721306 7.616506 7.214020 11.287458 8.078930 34 H 2.423585 4.171091 3.155875 7.093498 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264945 9.746830 6.893312 42 H 7.638030 10.050809 9.622253 13.915464 10.609269 43 H 6.515005 8.776598 8.662070 13.615031 9.866118 44 H 3.376873 5.133294 5.001510 9.872621 6.121872 45 H 2.554098 3.920867 3.531981 8.118964 4.475597 46 H 2.763860 4.791782 4.182565 8.565559 5.078197 47 H 2.689354 4.480415 4.393032 9.430157 5.579017 48 H 3.434340 5.703710 5.399250 10.233837 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030040 9.070253 9.022089 7.912766 6.702744 27 C 8.693416 9.600037 9.352074 8.129148 7.045227 28 C 10.076177 10.982950 10.710596 9.465846 8.406515 29 C 10.839118 11.845539 11.699430 10.509338 9.368658 30 C 10.323068 11.429508 11.446311 10.350889 9.121103 31 C 8.969702 10.100045 10.178343 9.135336 7.873686 32 H 7.939379 8.388136 8.110573 7.339045 6.830721 33 H 9.098604 10.063128 10.119282 9.214224 8.156451 34 H 5.101213 5.995520 5.840264 4.722360 3.528246 35 H 6.800789 8.069979 8.397441 7.540845 6.166309 36 H 2.928300 4.248917 5.272142 5.287033 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244290 9.036258 8.657046 7.382051 6.399455 42 H 11.916411 12.911783 12.736761 11.526094 10.407410 43 H 11.054616 12.213257 12.313021 11.263452 10.001029 44 H 7.088678 8.245774 8.555163 7.777035 6.541183 45 H 5.419223 6.517939 6.812318 6.091339 4.901686 46 H 6.433290 7.420273 7.299573 6.144498 4.914660 47 H 6.774066 7.930396 8.086412 7.124037 5.812597 48 H 7.826016 8.928281 8.927708 7.816110 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600728 6.418578 7.181766 7.195446 33 H 3.147788 3.670842 4.079439 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294822 8.306287 9.593963 10.024510 9.210500 37 H 8.335463 9.140073 10.509864 11.159184 10.518680 38 H 10.049663 10.625016 12.010138 12.843348 12.381209 39 H 8.134278 8.165557 9.447867 10.583826 10.567437 40 H 5.881506 6.107379 7.446207 8.457418 8.301882 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438119 5.221129 47 H 4.004046 4.723084 5.635246 5.956359 5.402244 48 H 2.662851 3.187453 3.923817 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025316 4.971967 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850806 8.751250 8.539573 5.213682 5.205116 37 H 9.141896 8.402532 9.278342 5.631260 6.814861 38 H 11.035685 9.148343 10.905960 7.020152 8.938929 39 H 9.429383 7.385292 9.487249 5.010293 8.078605 40 H 7.113880 6.458816 7.565516 2.740246 5.624275 41 H 3.368889 5.262722 4.234594 3.170633 4.520337 42 H 3.389604 7.961748 4.837075 6.929716 6.060439 43 H 2.135748 7.984879 4.096721 6.552637 4.572601 44 H 2.806358 5.153963 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246116 7.405612 6.244752 2.639681 3.062176 47 H 4.424437 8.587075 6.821998 3.871225 2.512315 48 H 3.062605 7.870491 5.725148 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305495 0.000000 38 H 4.707970 2.456689 0.000000 39 H 6.301607 4.959075 4.305455 0.000000 40 H 4.763417 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801809 10.083004 7.316524 5.416469 42 H 11.087515 12.242315 13.914896 11.559065 9.476012 43 H 9.723336 11.167034 13.133730 11.532220 9.223544 44 H 6.023969 7.103694 9.055117 8.290422 6.096604 45 H 4.826020 5.525793 7.338632 6.660713 4.587144 46 H 5.803190 6.868351 8.444972 6.372307 4.036958 47 H 5.371119 6.958257 8.858588 7.544006 5.157526 48 H 6.700441 8.105764 9.917401 8.081598 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490533 6.393296 6.056414 4.762141 4.403923 47 H 4.891527 6.870338 5.982151 4.904012 4.822616 48 H 3.550591 5.129147 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612686430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2449 580. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000002 0.000000546 0.000000284 2 9 0.000000331 0.000001050 0.000000622 3 9 -0.000000288 0.000000487 -0.000000053 4 8 -0.000000054 -0.000000027 -0.000000120 5 7 0.000000530 -0.000000280 0.000000547 6 7 0.000000555 -0.000000410 0.000000175 7 7 0.000001167 -0.000000402 0.000000619 8 7 -0.000000135 -0.000000020 -0.000000229 9 7 -0.000000467 -0.000002010 -0.000001129 10 6 0.000000821 -0.000000640 0.000000293 11 6 0.000000721 -0.000000179 0.000000606 12 6 0.000000503 0.000000241 0.000000364 13 6 0.000000001 0.000000405 0.000000151 14 6 -0.000000185 0.000000543 0.000000102 15 6 -0.000000538 0.000000831 -0.000000074 16 6 -0.000000117 0.000000389 0.000000139 17 6 -0.000000158 0.000000158 -0.000000004 18 6 -0.000000146 -0.000000050 -0.000000182 19 6 -0.000000380 -0.000001710 -0.000000929 20 6 -0.000000188 -0.000000559 -0.000000383 21 6 -0.000000141 -0.000000714 -0.000000343 22 6 -0.000000188 -0.000001132 -0.000000532 23 6 -0.000000279 -0.000001344 -0.000000722 24 6 -0.000000418 -0.000001104 -0.000000749 25 6 -0.000000411 -0.000000702 -0.000000607 26 6 0.000000015 0.000000554 0.000000227 27 6 -0.000000130 0.000000411 0.000000068 28 6 -0.000000198 0.000000665 0.000000123 29 6 -0.000000001 0.000000974 0.000000365 30 6 0.000000140 0.000001113 0.000000561 31 6 0.000000118 0.000000928 0.000000447 32 1 0.000000852 -0.000001013 0.000000245 33 1 0.000000774 0.000000285 0.000000628 34 1 -0.000000124 -0.000000162 -0.000000093 35 1 -0.000000009 0.000000866 0.000000322 36 1 -0.000000039 0.000000113 0.000000002 37 1 0.000000042 -0.000000606 -0.000000190 38 1 -0.000000088 -0.000001267 -0.000000526 39 1 -0.000000564 -0.000001261 -0.000000922 40 1 -0.000000454 -0.000000574 -0.000000568 41 1 -0.000000245 0.000000148 -0.000000116 42 1 -0.000000041 0.000001141 0.000000409 43 1 0.000000251 0.000001393 0.000000715 44 1 0.000000566 0.000000428 0.000000604 45 1 0.000000460 0.000000017 0.000000319 46 1 -0.000000654 0.000000532 -0.000000287 47 1 -0.000000655 0.000000973 -0.000000124 48 1 -0.000000553 0.000000974 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000040 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= -2.96D-11 DEPred=-1.04D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00300 0.00324 0.00414 0.00662 Eigenvalues --- 0.00806 0.00957 0.01128 0.01409 0.01636 Eigenvalues --- 0.01808 0.01928 0.02050 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02248 0.02262 0.02273 0.02297 0.02421 Eigenvalues --- 0.02499 0.02534 0.03251 0.04663 0.04689 Eigenvalues --- 0.04923 0.05133 0.05478 0.05556 0.05596 Eigenvalues --- 0.05805 0.05971 0.06751 0.06895 0.07345 Eigenvalues --- 0.07457 0.08558 0.08608 0.09834 0.12770 Eigenvalues --- 0.15118 0.15592 0.15784 0.15856 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16086 0.16182 0.16910 0.18369 Eigenvalues --- 0.19029 0.19427 0.20830 0.22016 0.22105 Eigenvalues --- 0.22413 0.22948 0.23286 0.23414 0.23999 Eigenvalues --- 0.24438 0.24682 0.24851 0.24937 0.25023 Eigenvalues --- 0.25144 0.25335 0.25816 0.26089 0.27402 Eigenvalues --- 0.27810 0.29547 0.29813 0.30660 0.31478 Eigenvalues --- 0.32881 0.33675 0.34449 0.34506 0.34537 Eigenvalues --- 0.34635 0.34691 0.34823 0.35336 0.35419 Eigenvalues --- 0.35425 0.35473 0.35493 0.35496 0.35666 Eigenvalues --- 0.35803 0.35965 0.36051 0.36724 0.36941 Eigenvalues --- 0.40272 0.40387 0.41072 0.41979 0.42455 Eigenvalues --- 0.43002 0.44603 0.45513 0.45989 0.46737 Eigenvalues --- 0.46865 0.46966 0.47603 0.47816 0.48098 Eigenvalues --- 0.48443 0.49202 0.49393 0.51117 0.51779 Eigenvalues --- 0.52545 0.53965 0.54387 0.56554 0.59623 Eigenvalues --- 0.63152 0.68231 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.87086100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76599597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 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-0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-1.165411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976551 6.695306 2 9 0 -1.994934 10.815067 2.800227 3 9 0 2.386821 9.360400 -0.036208 4 8 0 1.081048 8.426432 4.479428 5 7 0 1.111862 11.203954 5.090588 6 7 0 2.122267 10.931487 5.941119 7 7 0 2.691577 12.622676 4.552998 8 7 0 -0.489686 7.380881 6.490440 9 7 0 3.765484 4.212472 11.970505 10 6 0 3.042666 11.807026 5.579364 11 6 0 1.468313 12.209217 4.271951 12 6 0 -0.110366 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352876 8.342783 4.378978 15 6 0 -1.366038 7.118863 3.456111 16 6 0 -1.475981 7.894155 5.808422 17 6 0 -2.183960 7.277344 8.050468 18 6 0 -0.864674 7.031823 7.769172 19 6 0 2.980418 4.692547 11.260193 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115379 6.360375 10.059261 22 6 0 0.815464 5.786749 10.908716 23 6 0 2.015189 5.282248 10.387340 24 6 0 2.268722 5.360292 9.011659 25 6 0 1.328099 5.933281 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978182 28 6 0 1.299768 9.720087 0.665687 29 6 0 0.335902 10.505873 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999943 11.861948 6.080471 33 1 0 0.813913 12.605642 3.508065 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211526 8.977200 4.142404 36 1 0 -2.733959 7.069976 8.957255 37 1 0 -1.029277 6.767056 10.479598 38 1 0 0.623741 5.734232 11.974963 39 1 0 3.197133 4.969686 8.608946 40 1 0 1.518974 5.987415 7.104993 41 1 0 1.958257 8.675598 2.423278 42 1 0 0.459443 10.823627 -0.974780 43 1 0 -1.569421 11.481993 0.371144 44 1 0 -0.941491 11.084454 4.839070 45 1 0 -0.251449 10.109602 6.148625 46 1 0 -0.485088 6.498892 3.638101 47 1 0 -2.260445 6.516997 3.635713 48 1 0 -1.365588 7.427196 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441309 3.879326 5.595377 2.844134 0.000000 6 N 5.930891 5.179777 6.186012 3.081555 1.348539 7 N 7.626728 5.320061 5.638806 4.495296 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374978 9 N 9.342829 12.683480 13.136324 9.004437 10.161485 10 C 7.211359 5.838236 6.160419 4.060323 2.081009 11 C 6.590736 4.012942 5.245917 3.808213 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842867 15 C 3.712551 3.806259 5.595063 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519742 4.973230 5.919595 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237233 7.970463 9.162639 20 C 3.979691 7.629876 9.467409 4.744954 6.048053 21 C 4.695275 8.721845 10.824955 6.069149 7.046566 22 C 6.069271 9.946351 11.620306 6.955157 7.955161 23 C 6.759254 10.210654 11.199098 6.757362 7.996136 24 C 6.292593 9.301355 9.893366 5.599366 7.131725 25 C 4.977815 7.982400 8.956728 4.461384 6.108616 26 C 5.260833 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945753 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684555 3.675214 32 H 7.998597 6.913357 6.802475 4.783937 3.123112 33 H 6.772243 3.405410 5.056432 4.298919 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239770 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843335 37 H 4.419135 8.734507 11.356818 6.573358 7.301504 38 H 6.765953 10.809630 12.669876 7.977475 8.806289 39 H 7.118199 9.739981 9.730039 5.786175 7.456091 40 H 4.921981 7.361031 7.945246 3.610288 5.606768 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364058 2.554662 4.507654 5.765366 5.435048 44 H 4.146947 2.310669 6.149663 3.359328 2.072149 45 H 3.494184 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471438 2.622217 5.176638 47 H 3.462236 4.386563 6.570009 3.939971 5.954552 48 H 4.608823 3.468107 4.877588 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430439 0.000000 9 N 9.175992 11.265177 7.627345 0.000000 10 C 1.320821 1.357194 5.735707 9.952205 0.000000 11 C 2.201448 1.321481 5.662887 11.335461 2.085588 12 C 2.431634 3.599816 3.369516 10.035490 3.470106 13 C 3.293716 4.408996 2.965450 10.001891 4.286421 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357342 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028740 8.035903 2.305422 7.756031 7.344521 18 C 5.241276 7.365347 1.377538 6.858448 6.547146 19 C 8.243382 10.390228 6.482229 1.162473 9.104477 20 C 5.629716 7.866678 2.461138 5.389761 6.853438 21 C 6.546848 8.798543 3.730686 4.829849 7.727143 22 C 7.270013 9.520760 4.875021 3.508328 8.343031 23 C 7.189872 9.401008 5.085714 2.591209 8.169766 24 C 6.363009 8.532332 4.248310 3.508925 7.344386 25 C 5.530351 7.726347 2.867733 4.831033 6.645057 26 C 4.018421 4.363597 4.421631 11.335524 4.647808 27 C 4.390758 4.473065 5.177743 11.501338 4.770331 28 C 5.474868 5.047113 6.527005 12.814542 5.615802 29 C 6.166530 5.501613 7.202098 13.905512 6.288495 30 C 5.908076 5.408625 6.683597 13.778470 6.195519 31 C 4.902791 4.859096 5.358745 12.559739 5.424620 32 H 2.100200 2.150279 6.356477 9.657223 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253205 5.037130 1.906145 8.155995 4.393937 35 H 5.082949 6.123602 3.320578 10.941043 6.138347 36 H 6.898643 8.925604 3.349417 7.712831 8.198731 37 H 6.918996 9.124562 4.072016 5.633688 8.123688 38 H 8.103352 10.334997 5.833623 3.490891 9.145146 39 H 6.619344 8.676091 4.888206 3.492345 7.480070 40 H 5.114921 7.205163 2.520742 5.645390 6.206211 41 H 4.182241 4.544545 4.920419 10.692760 4.576315 42 H 7.113809 6.226984 8.275437 14.906967 7.113151 43 H 6.704941 6.078254 7.445183 14.691914 6.964377 44 H 3.259528 3.955648 4.080148 10.965268 4.116267 45 H 2.520532 4.186045 2.760347 9.209027 3.749200 46 H 5.634722 6.959093 2.985593 9.629332 6.662570 47 H 6.634063 7.914750 3.468624 10.539991 7.738551 48 H 6.076987 6.932216 4.175832 11.318494 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552344 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206918 4.782687 4.811652 3.912250 4.669285 18 C 6.669242 4.379710 4.263927 3.667474 4.342975 19 C 10.374118 8.959119 8.918851 8.913629 9.256478 20 C 7.385877 5.359527 5.276054 4.929758 5.473958 21 C 8.379141 6.405337 6.522888 6.142227 6.763213 22 C 9.258562 7.483810 7.588481 7.339788 7.878756 23 C 9.256348 7.670942 7.620078 7.537317 7.927660 24 C 8.367393 6.824725 6.587912 6.593402 6.867909 25 C 7.389790 5.626424 5.332747 5.231839 5.558183 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661338 28 C 4.385125 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351845 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904204 34 H 4.396463 2.661602 1.921875 2.470295 3.062318 35 H 4.899381 2.735877 2.167493 1.093495 2.153894 36 H 8.125452 5.740523 5.870938 4.948539 5.668878 37 H 8.624961 6.561790 6.816872 6.309135 7.040351 38 H 10.098274 8.346830 8.551343 8.271066 8.857046 39 H 8.614474 7.279913 6.928133 7.069158 7.210631 40 H 6.836631 5.136312 4.614074 4.607216 4.787255 41 H 4.017972 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997297 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281203 6.755866 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122625 8.522813 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538872 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767801 7.946077 7.060192 8.903329 7.156333 33 H 5.721309 7.616523 7.214024 11.287440 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591098 2.151776 41 H 4.885064 7.125892 6.264943 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609268 43 H 6.515007 8.776602 8.662072 13.615029 9.866119 44 H 3.376882 5.133312 5.001521 9.872622 6.121880 45 H 2.554099 3.920879 3.531988 8.118964 4.475602 46 H 2.763860 4.791778 4.182565 8.565565 5.078199 47 H 2.689352 4.480407 4.393029 9.430162 5.579016 48 H 3.434340 5.703706 5.399249 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030053 9.070263 9.022087 7.912751 6.702728 27 C 8.693426 9.600045 9.352071 8.129131 7.045210 28 C 10.076187 10.982957 10.710592 9.465830 8.406498 29 C 10.839129 11.845548 11.699427 10.509323 9.368643 30 C 10.323081 11.429518 11.446309 10.350875 9.121089 31 C 8.969716 10.100056 10.178342 9.135323 7.873672 32 H 7.939392 8.388141 8.110538 7.338972 6.830653 33 H 9.098633 10.063148 10.119269 9.214180 8.156409 34 H 5.101224 5.995528 5.840261 4.722345 3.528228 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244299 9.036265 8.657041 7.382033 6.399436 42 H 11.916422 12.911792 12.736758 11.526078 10.407394 43 H 11.054629 12.213268 12.313020 11.263439 10.001016 44 H 7.088708 8.245797 8.555165 7.777017 6.541165 45 H 5.419252 6.517962 6.812320 6.091319 4.901663 46 H 6.433286 7.420271 7.299578 6.144510 4.914672 47 H 6.774055 7.930388 8.086416 7.124052 5.812613 48 H 7.826014 8.928280 8.927712 7.816117 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181787 7.195464 33 H 3.147772 3.670814 4.079411 4.070080 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335487 9.140095 10.509885 11.159207 10.518705 38 H 10.049680 10.625031 12.010153 12.843364 12.381226 39 H 8.134253 8.165530 9.447839 10.583800 10.567413 40 H 5.881476 6.107347 7.446178 8.457390 8.301856 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221124 47 H 4.004044 4.723081 5.635242 5.956356 5.402242 48 H 2.662849 3.187451 3.923814 4.232234 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025306 4.971950 0.000000 35 H 2.829409 7.117599 4.766682 3.474743 0.000000 36 H 7.850811 8.751246 8.539594 5.213684 5.205115 37 H 9.141922 8.402577 9.278400 5.631281 6.814871 38 H 11.035703 9.148370 10.905998 7.020166 8.938934 39 H 9.429359 7.385186 9.487178 5.010268 8.078598 40 H 7.113853 6.458714 7.565444 2.740208 5.624267 41 H 3.368889 5.262733 4.234563 3.170631 4.520337 42 H 3.389604 7.961772 4.837057 6.929716 6.060441 43 H 2.135748 7.984898 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677131 3.641735 2.557118 45 H 4.104362 4.598879 3.786525 2.554964 3.024757 46 H 4.246112 7.405608 6.244734 2.639684 3.062175 47 H 4.424436 8.587072 6.821992 3.871226 2.512316 48 H 3.062601 7.870495 5.725136 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801828 10.083018 7.316494 5.416434 42 H 11.087517 12.242337 13.914912 11.559039 9.475985 43 H 9.723340 11.167060 13.133748 11.532197 9.223519 44 H 6.023987 7.103744 9.055153 8.290389 6.096565 45 H 4.826032 5.525844 7.338667 6.660678 4.587098 46 H 5.803185 6.868342 8.444967 6.372324 4.036981 47 H 5.371109 6.958237 8.858574 7.544029 5.157555 48 H 6.700435 8.105760 9.917398 8.081608 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393289 6.056409 4.762143 4.403924 47 H 4.891523 6.870334 5.982150 4.904016 4.822614 48 H 3.550591 5.129143 4.542110 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615497153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1099 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2430 611. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000091 0.000000603 0.000000166 2 9 0.000000305 0.000001053 0.000000640 3 9 -0.000000315 0.000000509 -0.000000045 4 8 -0.000000144 0.000000011 -0.000000169 5 7 0.000000733 0.000000024 0.000000283 6 7 0.000000705 -0.000000581 0.000000406 7 7 0.000000704 -0.000000406 0.000000401 8 7 -0.000000302 0.000000080 -0.000000071 9 7 -0.000000452 -0.000002026 -0.000001111 10 6 0.000000794 -0.000000812 0.000000400 11 6 0.000000795 0.000000039 0.000000579 12 6 0.000000421 0.000000062 0.000000386 13 6 0.000000098 0.000000340 0.000000155 14 6 -0.000000117 0.000000622 0.000000136 15 6 -0.000000519 0.000000741 -0.000000103 16 6 -0.000000001 0.000000349 0.000000006 17 6 0.000000011 0.000000173 -0.000000013 18 6 -0.000000132 -0.000000232 -0.000000110 19 6 -0.000000378 -0.000001725 -0.000000928 20 6 -0.000000228 -0.000000510 -0.000000329 21 6 -0.000000075 -0.000000737 -0.000000407 22 6 -0.000000089 -0.000001111 -0.000000580 23 6 -0.000000414 -0.000001265 -0.000000755 24 6 -0.000000488 -0.000001122 -0.000000769 25 6 -0.000000350 -0.000000765 -0.000000515 26 6 0.000000026 0.000000561 0.000000239 27 6 -0.000000128 0.000000433 0.000000041 28 6 -0.000000156 0.000000611 0.000000178 29 6 -0.000000022 0.000001002 0.000000340 30 6 0.000000146 0.000001127 0.000000502 31 6 0.000000159 0.000000909 0.000000488 32 1 0.000000905 -0.000001000 0.000000279 33 1 0.000000858 0.000000209 0.000000759 34 1 -0.000000197 -0.000000099 -0.000000100 35 1 -0.000000018 0.000000882 0.000000318 36 1 -0.000000007 0.000000109 0.000000047 37 1 0.000000033 -0.000000558 -0.000000191 38 1 -0.000000061 -0.000001254 -0.000000543 39 1 -0.000000586 -0.000001286 -0.000000902 40 1 -0.000000485 -0.000000605 -0.000000580 41 1 -0.000000253 0.000000168 -0.000000135 42 1 -0.000000037 0.000001140 0.000000410 43 1 0.000000243 0.000001395 0.000000721 44 1 0.000000573 0.000000430 0.000000549 45 1 0.000000447 0.000000035 0.000000379 46 1 -0.000000681 0.000000542 -0.000000298 47 1 -0.000000678 0.000000959 -0.000000125 48 1 -0.000000556 0.000000978 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000037 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= 1.68D-11 DEPred=-1.17D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00294 0.00324 0.00412 0.00652 Eigenvalues --- 0.00809 0.00960 0.01133 0.01407 0.01636 Eigenvalues --- 0.01807 0.01928 0.02051 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02249 0.02262 0.02273 0.02297 0.02424 Eigenvalues --- 0.02499 0.02533 0.03254 0.04667 0.04689 Eigenvalues --- 0.04946 0.05138 0.05478 0.05554 0.05596 Eigenvalues --- 0.05821 0.05983 0.06751 0.06900 0.07354 Eigenvalues --- 0.07453 0.08568 0.08607 0.09844 0.12766 Eigenvalues --- 0.15094 0.15592 0.15789 0.15862 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16086 0.16180 0.16899 0.18411 Eigenvalues --- 0.19054 0.19431 0.20838 0.22019 0.22165 Eigenvalues --- 0.22439 0.22951 0.23287 0.23425 0.23994 Eigenvalues --- 0.24442 0.24672 0.24849 0.24938 0.25022 Eigenvalues --- 0.25145 0.25335 0.25816 0.26108 0.27360 Eigenvalues --- 0.27806 0.29547 0.29804 0.30643 0.31475 Eigenvalues --- 0.32885 0.33668 0.34455 0.34506 0.34543 Eigenvalues --- 0.34653 0.34691 0.34824 0.35337 0.35419 Eigenvalues --- 0.35425 0.35473 0.35493 0.35496 0.35666 Eigenvalues --- 0.35808 0.35965 0.36049 0.36725 0.36943 Eigenvalues --- 0.40279 0.40390 0.41077 0.41977 0.42457 Eigenvalues --- 0.43000 0.44596 0.45513 0.46031 0.46738 Eigenvalues --- 0.46870 0.46966 0.47602 0.47817 0.48096 Eigenvalues --- 0.48439 0.49225 0.49381 0.51096 0.51806 Eigenvalues --- 0.52576 0.53966 0.54406 0.56542 0.59634 Eigenvalues --- 0.63133 0.68245 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.14969263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78670327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.984524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976553 6.695305 2 9 0 -1.994933 10.815061 2.800227 3 9 0 2.386829 9.360412 -0.036204 4 8 0 1.081052 8.426430 4.479428 5 7 0 1.111856 11.203958 5.090588 6 7 0 2.122270 10.931490 5.941107 7 7 0 2.691554 12.622700 4.553001 8 7 0 -0.489684 7.380875 6.490438 9 7 0 3.765475 4.212457 11.970506 10 6 0 3.042658 11.807041 5.579355 11 6 0 1.468291 12.209234 4.271959 12 6 0 -0.110367 10.433909 5.116127 13 6 0 -0.055272 9.193679 4.184159 14 6 0 -1.352872 8.342777 4.378976 15 6 0 -1.366029 7.118857 3.456109 16 6 0 -1.475978 7.894150 5.808420 17 6 0 -2.183957 7.277349 8.050468 18 6 0 -0.864672 7.031823 7.769171 19 6 0 2.980412 4.692535 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115364 6.360407 10.059266 22 6 0 0.815477 5.786778 10.908721 23 6 0 2.015184 5.282240 10.387341 24 6 0 2.268704 5.360251 9.011655 25 6 0 1.328083 5.933243 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665689 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999939 11.861965 6.080454 33 1 0 0.813881 12.605662 3.508083 34 1 0 0.898240 7.980064 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733954 7.069982 8.957256 37 1 0 -1.029247 6.767118 10.479604 38 1 0 0.623767 5.734288 11.974971 39 1 0 3.197101 4.969616 8.608939 40 1 0 1.518947 5.987352 7.104985 41 1 0 1.958264 8.675605 2.423280 42 1 0 0.459448 10.823635 -0.974777 43 1 0 -1.569420 11.481993 0.371146 44 1 0 -0.941496 11.084444 4.839074 45 1 0 -0.251446 10.109595 6.148627 46 1 0 -0.485079 6.498887 3.638101 47 1 0 -2.260436 6.516989 3.635708 48 1 0 -1.365577 7.427190 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441301 3.879321 5.595374 2.844139 0.000000 6 N 5.930891 5.179772 6.185995 3.081553 1.348539 7 N 7.626719 5.320050 5.638810 4.495310 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683481 13.136331 9.004441 10.161499 10 C 7.211357 5.838227 6.160406 4.060328 2.081009 11 C 6.590723 4.012933 5.245929 3.808228 1.344537 12 C 4.083914 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919589 18 C 2.540648 6.346714 8.770318 4.068560 5.337432 19 C 8.183196 11.567645 12.237239 7.970466 9.162651 20 C 3.979691 7.629874 9.467412 4.744954 6.048057 21 C 4.695276 8.721832 10.824949 6.069140 7.046546 22 C 6.069271 9.946341 11.620301 6.955150 7.955147 23 C 6.759253 10.210654 11.199103 6.757365 7.996146 24 C 6.292592 9.301365 9.893382 5.599380 7.131758 25 C 4.977813 7.982410 8.956742 4.461399 6.108650 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648034 3.654773 28 C 7.588152 4.075574 1.343024 4.033114 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143239 30 C 6.922372 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675209 32 H 7.998598 6.913348 6.802455 4.783940 3.123112 33 H 6.772225 3.405400 5.056460 4.298938 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239776 35 H 2.843510 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244361 10.599567 6.036984 6.843328 37 H 4.419137 8.734484 11.356803 6.573340 7.301463 38 H 6.765954 10.809615 12.669866 7.977463 8.806262 39 H 7.118197 9.739999 9.730063 5.786199 7.456143 40 H 4.921978 7.361051 7.945272 3.610320 5.606826 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112195 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146931 2.310669 6.149664 3.359328 2.072148 45 H 3.494177 3.840470 6.765642 2.719342 2.043445 46 H 4.204452 4.648769 5.471444 2.622216 5.176641 47 H 3.462245 4.386564 6.570013 3.939971 5.954553 48 H 4.608827 3.468110 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176011 11.265207 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952235 0.000000 11 C 2.201448 1.321481 5.662894 11.335481 2.085588 12 C 2.431634 3.599816 3.369515 10.035494 3.470106 13 C 3.293712 4.409000 2.965451 10.001894 4.286420 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734075 6.925275 3.169194 10.357339 6.776707 16 C 4.710672 6.426786 1.304369 8.888138 5.981744 17 C 6.028743 8.035898 2.305422 7.756030 7.344523 18 C 5.241283 7.365352 1.377538 6.858447 6.547155 19 C 8.243400 10.390255 6.482229 1.162473 9.104504 20 C 5.629726 7.866689 2.461138 5.389760 6.853451 21 C 6.546834 8.798526 3.730683 4.829849 7.727129 22 C 7.270004 9.520750 4.875019 3.508328 8.343024 23 C 7.189888 9.401030 5.085714 2.591209 8.169790 24 C 6.363051 8.532384 4.248312 3.508925 7.344439 25 C 5.530393 7.726396 2.867737 4.831033 6.645107 26 C 4.018411 4.363597 4.421632 11.335527 4.647801 27 C 4.390745 4.473069 5.177745 11.501343 4.770323 28 C 5.474853 5.047114 6.527006 12.814547 5.615790 29 C 6.166516 5.501608 7.202099 13.905517 6.288480 30 C 5.908065 5.408616 6.683597 13.778474 6.195505 31 C 4.902782 4.859089 5.358745 12.559742 5.424610 32 H 2.100201 2.150279 6.356490 9.657260 1.081898 33 H 3.230222 2.148906 6.155658 12.278860 3.145697 34 H 3.253208 5.037144 1.906146 8.155998 4.393946 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898645 8.925597 3.349417 7.712827 8.198731 37 H 6.918960 9.124518 4.072010 5.633689 8.123649 38 H 8.103329 10.334970 5.833620 3.490891 9.145123 39 H 6.619406 8.676169 4.888210 3.492345 7.480148 40 H 5.114990 7.205240 2.520748 5.645390 6.206289 41 H 4.182228 4.544556 4.920422 10.692765 4.576310 42 H 7.113793 6.226978 8.275439 14.906972 7.113136 43 H 6.704931 6.078241 7.445182 14.691916 6.964363 44 H 3.259530 3.955644 4.080143 10.965269 4.116266 45 H 2.520536 4.186044 2.760346 9.209027 3.749202 46 H 5.634720 6.959103 2.985590 9.629327 6.662574 47 H 6.634063 7.914754 3.468623 10.539987 7.738554 48 H 6.076982 6.932220 4.175830 11.318490 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503240 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669243 4.379705 4.263926 3.667474 4.342976 19 C 10.374136 8.959121 8.918853 8.913629 9.256475 20 C 7.385883 5.359524 5.276054 4.929758 5.473958 21 C 8.379120 6.405315 6.522877 6.142224 6.763216 22 C 9.258549 7.483793 7.588472 7.339785 7.878758 23 C 9.256362 7.670943 7.620079 7.537317 7.927657 24 C 8.367434 6.824744 6.587924 6.593405 6.867902 25 C 7.389829 5.626443 5.332760 5.231842 5.558176 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619729 3.661341 28 C 4.385133 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420316 4.634280 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585266 4.860603 5.904213 34 H 4.396476 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624916 6.561752 6.816850 6.309128 7.040357 38 H 10.098245 8.346804 8.551329 8.271062 8.857050 39 H 8.614537 7.279944 6.928154 7.069163 7.210621 40 H 6.836697 5.136350 4.614100 4.607223 4.787243 41 H 4.017987 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997290 5.073673 4.697669 5.095514 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897537 11.846705 8.739653 29 C 6.573670 8.983914 8.545678 12.898018 9.538873 30 C 5.869154 8.214589 7.958938 12.719735 9.088214 31 C 4.527861 6.852907 6.606898 11.480081 7.760467 32 H 6.767808 7.946083 7.060204 8.903363 7.156351 33 H 5.721306 7.616509 7.214020 11.287455 8.078930 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893312 42 H 7.638030 10.050810 9.622253 13.915464 10.609269 43 H 6.515005 8.776598 8.662070 13.615031 9.866118 44 H 3.376874 5.133297 5.001511 9.872621 6.121873 45 H 2.554098 3.920870 3.531982 8.118963 4.475598 46 H 2.763860 4.791782 4.182565 8.565560 5.078197 47 H 2.689353 4.480413 4.393031 9.430159 5.579017 48 H 3.434340 5.703709 5.399250 10.233839 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022089 7.912764 6.702742 27 C 8.693418 9.600039 9.352074 8.129145 7.045224 28 C 10.076179 10.982951 10.710596 9.465844 8.406512 29 C 10.839120 11.845541 11.699430 10.509336 9.368656 30 C 10.323071 11.429509 11.446311 10.350887 9.121101 31 C 8.969704 10.100047 10.178343 9.135334 7.873684 32 H 7.939383 8.388138 8.110568 7.339033 6.830709 33 H 9.098609 10.063132 10.119280 9.214217 8.156444 34 H 5.101215 5.995521 5.840263 4.722357 3.528243 35 H 6.800790 8.069980 8.397441 7.540844 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657046 7.382048 6.399452 42 H 11.916413 12.911785 12.736761 11.526091 10.407407 43 H 11.054618 12.213259 12.313021 11.263450 10.001027 44 H 7.088683 8.245777 8.555163 7.777031 6.541180 45 H 5.419228 6.517943 6.812318 6.091335 4.901682 46 H 6.433290 7.420273 7.299574 6.144501 4.914662 47 H 6.774064 7.930395 8.086413 7.124041 5.812600 48 H 7.826016 8.928281 8.927709 7.816112 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418580 7.181768 7.195448 33 H 3.147786 3.670838 4.079435 4.070097 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210500 37 H 8.335467 9.140077 10.509868 11.159188 10.518684 38 H 10.049666 10.625019 12.010141 12.843351 12.381212 39 H 8.134274 8.165553 9.447863 10.583822 10.567433 40 H 5.881501 6.107374 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221128 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187453 3.923817 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025314 4.971964 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850807 8.751251 8.539576 5.213683 5.205115 37 H 9.141901 8.402541 9.278352 5.631264 6.814863 38 H 11.035688 9.148350 10.905967 7.020155 8.938930 39 H 9.429379 7.385274 9.487237 5.010289 8.078604 40 H 7.113875 6.458798 7.565504 2.740240 5.624274 41 H 3.368889 5.262723 4.234591 3.170633 4.520337 42 H 3.389604 7.961751 4.837073 6.929716 6.060439 43 H 2.135748 7.984881 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677123 3.641733 2.557114 45 H 4.104364 4.598883 3.786521 2.554962 3.024761 46 H 4.246115 7.405611 6.244749 2.639682 3.062176 47 H 4.424437 8.587074 6.821997 3.871225 2.512315 48 H 3.062604 7.870491 5.725147 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801813 10.083007 7.316519 5.416463 42 H 11.087516 12.242319 13.914899 11.559061 9.476008 43 H 9.723336 11.167039 13.133733 11.532216 9.223540 44 H 6.023972 7.103702 9.055123 8.290416 6.096597 45 H 4.826022 5.525802 7.338638 6.660706 4.587135 46 H 5.803189 6.868349 8.444972 6.372311 4.036963 47 H 5.371117 6.958254 8.858586 7.544011 5.157531 48 H 6.700440 8.105763 9.917401 8.081600 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393295 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822615 48 H 3.550592 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613032155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000018 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2740 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000014 0.000000551 0.000000254 2 9 0.000000330 0.000001053 0.000000624 3 9 -0.000000293 0.000000488 -0.000000049 4 8 -0.000000083 -0.000000025 -0.000000095 5 7 0.000000561 -0.000000204 0.000000497 6 7 0.000000568 -0.000000432 0.000000196 7 7 0.000001076 -0.000000373 0.000000534 8 7 -0.000000151 -0.000000015 -0.000000221 9 7 -0.000000408 -0.000002048 -0.000001074 10 6 0.000000811 -0.000000687 0.000000351 11 6 0.000000761 -0.000000175 0.000000609 12 6 0.000000474 0.000000215 0.000000376 13 6 0.000000007 0.000000387 0.000000152 14 6 -0.000000170 0.000000573 0.000000110 15 6 -0.000000535 0.000000816 -0.000000081 16 6 -0.000000136 0.000000394 0.000000114 17 6 -0.000000134 0.000000145 0.000000000 18 6 -0.000000153 -0.000000050 -0.000000176 19 6 -0.000000634 -0.000001555 -0.000001159 20 6 -0.000000203 -0.000000545 -0.000000405 21 6 -0.000000102 -0.000000747 -0.000000263 22 6 -0.000000037 -0.000001197 -0.000000587 23 6 -0.000000219 -0.000001376 -0.000000670 24 6 -0.000000441 -0.000001118 -0.000000573 25 6 -0.000000338 -0.000000742 -0.000000582 26 6 0.000000017 0.000000552 0.000000237 27 6 -0.000000137 0.000000414 0.000000073 28 6 -0.000000183 0.000000656 0.000000117 29 6 -0.000000007 0.000000976 0.000000363 30 6 0.000000135 0.000001118 0.000000558 31 6 0.000000129 0.000000922 0.000000451 32 1 0.000000870 -0.000001004 0.000000255 33 1 0.000000801 0.000000263 0.000000657 34 1 -0.000000109 -0.000000151 -0.000000121 35 1 -0.000000011 0.000000861 0.000000323 36 1 -0.000000047 0.000000109 0.000000017 37 1 0.000000014 -0.000000605 -0.000000195 38 1 -0.000000107 -0.000001267 -0.000000567 39 1 -0.000000594 -0.000001231 -0.000000929 40 1 -0.000000455 -0.000000558 -0.000000586 41 1 -0.000000246 0.000000148 -0.000000119 42 1 -0.000000041 0.000001142 0.000000408 43 1 0.000000252 0.000001394 0.000000715 44 1 0.000000567 0.000000432 0.000000605 45 1 0.000000457 0.000000017 0.000000317 46 1 -0.000000659 0.000000533 -0.000000289 47 1 -0.000000657 0.000000971 -0.000000123 48 1 -0.000000553 0.000000974 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000050 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= 2.00D-11 DEPred=-7.98D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00302 0.00324 0.00416 0.00673 Eigenvalues --- 0.00805 0.00954 0.01121 0.01410 0.01636 Eigenvalues --- 0.01808 0.01928 0.02048 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02249 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02499 0.02533 0.03250 0.04664 0.04689 Eigenvalues --- 0.04901 0.05133 0.05479 0.05556 0.05595 Eigenvalues --- 0.05799 0.05965 0.06752 0.06896 0.07345 Eigenvalues --- 0.07462 0.08554 0.08609 0.09828 0.12773 Eigenvalues --- 0.15137 0.15595 0.15780 0.15842 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16086 0.16180 0.16919 0.18309 Eigenvalues --- 0.19033 0.19427 0.20852 0.22004 0.22066 Eigenvalues --- 0.22385 0.22952 0.23285 0.23418 0.23997 Eigenvalues --- 0.24436 0.24674 0.24849 0.24939 0.25023 Eigenvalues --- 0.25146 0.25336 0.25818 0.26085 0.27401 Eigenvalues --- 0.27815 0.29552 0.29810 0.30671 0.31487 Eigenvalues --- 0.32895 0.33669 0.34449 0.34505 0.34538 Eigenvalues --- 0.34633 0.34692 0.34823 0.35337 0.35419 Eigenvalues --- 0.35424 0.35473 0.35493 0.35497 0.35667 Eigenvalues --- 0.35807 0.35965 0.36054 0.36732 0.36940 Eigenvalues --- 0.40265 0.40389 0.41010 0.41966 0.42458 Eigenvalues --- 0.43004 0.44590 0.45510 0.46045 0.46750 Eigenvalues --- 0.46868 0.46968 0.47605 0.47814 0.48096 Eigenvalues --- 0.48454 0.49213 0.49387 0.51044 0.51790 Eigenvalues --- 0.52547 0.53964 0.54394 0.56552 0.59633 Eigenvalues --- 0.63186 0.68242 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.37703790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77133606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 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0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 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D84 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11739 0.00000 0.00000 -0.00000 -0.00000 -3.11739 D88 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D89 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00352 -0.00000 0.00000 -0.00000 -0.00000 0.00352 D95 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13303 -0.00000 0.00000 0.00000 0.00000 -3.13303 D99 3.13780 0.00000 0.00000 0.00000 0.00000 3.13780 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.268603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976551 6.695308 2 9 0 -1.994933 10.815071 2.800228 3 9 0 2.386814 9.360389 -0.036212 4 8 0 1.081048 8.426434 4.479428 5 7 0 1.111867 11.203955 5.090586 6 7 0 2.122268 10.931490 5.941121 7 7 0 2.691588 12.622669 4.552991 8 7 0 -0.489686 7.380886 6.490444 9 7 0 3.765485 4.212472 11.970505 10 6 0 3.042671 11.807024 5.579364 11 6 0 1.468324 12.209211 4.271942 12 6 0 -0.110363 10.433918 5.116124 13 6 0 -0.055275 9.193684 4.184160 14 6 0 -1.352877 8.342787 4.378981 15 6 0 -1.366042 7.118868 3.456115 16 6 0 -1.475982 7.894160 5.808425 17 6 0 -2.183962 7.277343 8.050469 18 6 0 -0.864675 7.031825 7.769174 19 6 0 2.980419 4.692547 11.260193 20 6 0 0.122897 6.437263 8.679398 21 6 0 -0.115391 6.360350 10.059260 22 6 0 0.815452 5.786724 10.908714 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268734 5.360318 9.011663 25 6 0 1.328110 5.933306 8.170924 26 6 0 0.068877 9.646685 2.734784 27 6 0 1.185274 9.289553 1.978180 28 6 0 1.299763 9.720080 0.665684 29 6 0 0.335898 10.505867 0.054365 30 6 0 -0.782588 10.869134 0.796868 31 6 0 -0.895174 10.438615 2.108432 32 1 0 3.999946 11.861946 6.080474 33 1 0 0.813928 12.605633 3.508051 34 1 0 0.898236 7.980070 5.329393 35 1 0 -2.211526 8.977206 4.142408 36 1 0 -2.733961 7.069973 8.957255 37 1 0 -1.029299 6.767010 10.479594 38 1 0 0.623720 5.734187 11.974957 39 1 0 3.197154 4.969731 8.608952 40 1 0 1.518995 5.987459 7.105001 41 1 0 1.958253 8.675594 2.423276 42 1 0 0.459438 10.823619 -0.974783 43 1 0 -1.569423 11.481993 0.371143 44 1 0 -0.941487 11.084460 4.839068 45 1 0 -0.251447 10.109608 6.148624 46 1 0 -0.485093 6.498895 3.638104 47 1 0 -2.260449 6.517002 3.635718 48 1 0 -1.365594 7.427200 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710037 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441315 3.879326 5.595379 2.844132 0.000000 6 N 5.930894 5.179778 6.186021 3.081557 1.348539 7 N 7.626734 5.320063 5.638806 4.495291 2.190268 8 N 2.553705 5.260902 7.402021 2.757636 4.374978 9 N 9.342829 12.683481 13.136324 9.004438 10.161486 10 C 7.211363 5.838238 6.160427 4.060322 2.081009 11 C 6.590743 4.012943 5.245913 3.808207 1.344537 12 C 4.083929 3.010025 5.825368 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002812 5.874924 2.437432 3.842867 15 C 3.712548 3.806259 5.595060 2.957220 5.049700 16 C 1.734643 4.224960 7.157569 2.930520 4.262276 17 C 1.713058 6.333741 9.519741 4.973231 5.919601 18 C 2.540648 6.346720 8.770315 4.068562 5.337436 19 C 8.183197 11.567645 12.237233 7.970464 9.162640 20 C 3.979691 7.629878 9.467409 4.744955 6.048056 21 C 4.695275 8.721855 10.824962 6.069159 7.046587 22 C 6.069271 9.946360 11.620312 6.955165 7.955179 23 C 6.759254 10.210656 11.199098 6.757363 7.996138 24 C 6.292595 9.301350 9.893359 5.599359 7.131710 25 C 4.977816 7.982394 8.956720 4.461375 6.108599 26 C 5.260835 2.372492 3.623977 2.357389 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654777 28 C 7.588153 4.075574 1.343024 4.033113 4.670861 29 C 7.835310 3.614989 2.350868 4.945753 5.143246 30 C 6.922377 2.342254 3.607692 4.795954 4.705005 31 C 5.602074 1.352690 4.066142 3.684555 3.675215 32 H 7.998600 6.913359 6.802486 4.783938 3.123112 33 H 6.772252 3.405411 5.056419 4.298910 2.134920 34 H 4.097114 4.775388 5.736798 0.977292 3.239769 35 H 2.843511 2.286069 6.225145 3.355290 4.111252 36 H 2.447739 7.244370 10.599565 6.036987 6.843342 37 H 4.419134 8.734524 11.356831 6.573374 7.301540 38 H 6.765952 10.809643 12.669887 7.977487 8.806317 39 H 7.118200 9.739971 9.730025 5.786162 7.456063 40 H 4.921983 7.361018 7.945230 3.610267 5.606733 41 H 6.555322 4.510779 2.588762 2.249295 3.771408 42 H 8.869010 4.502745 2.595523 5.990102 6.112202 43 H 7.364060 2.554662 4.507654 5.765365 5.435049 44 H 4.146955 2.310668 6.149663 3.359328 2.072149 45 H 3.494190 3.840466 6.765644 2.719344 2.043445 46 H 4.204444 4.648766 5.471434 2.622218 5.176637 47 H 3.462231 4.386563 6.570006 3.939972 5.954552 48 H 4.608819 3.468106 4.877585 3.358019 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175992 11.265175 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952203 0.000000 11 C 2.201448 1.321481 5.662886 11.335460 2.085588 12 C 2.431633 3.599817 3.369517 10.035493 3.470106 13 C 3.293718 4.408994 2.965451 10.001892 4.286421 14 C 4.606333 5.891126 2.475607 10.044320 5.723871 15 C 5.734079 6.925268 3.169196 10.357342 6.776707 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028744 8.035910 2.305422 7.756031 7.344526 18 C 5.241278 7.365349 1.377538 6.858448 6.547148 19 C 8.243383 10.390226 6.482229 1.162473 9.104475 20 C 5.629718 7.866679 2.461138 5.389761 6.853438 21 C 6.546870 8.798566 3.730689 4.829848 7.727165 22 C 7.270032 9.520779 4.875023 3.508327 8.343050 23 C 7.189873 9.401007 5.085714 2.591209 8.169765 24 C 6.362990 8.532309 4.248308 3.508925 7.344364 25 C 5.530331 7.726324 2.867731 4.831033 6.645033 26 C 4.018425 4.363596 4.421631 11.335525 4.647811 27 C 4.390765 4.473064 5.177743 11.501338 4.770337 28 C 5.474876 5.047114 6.527004 12.814543 5.615809 29 C 6.166537 5.501615 7.202097 13.905512 6.288501 30 C 5.908081 5.408627 6.683597 13.778471 6.195524 31 C 4.902795 4.859098 5.358746 12.559740 5.424624 32 H 2.100201 2.150279 6.356475 9.657220 1.081898 33 H 3.230222 2.148906 6.155652 12.278841 3.145697 34 H 3.253206 5.037126 1.906145 8.155996 4.393935 35 H 5.082949 6.123603 3.320578 10.941044 6.138347 36 H 6.898647 8.925612 3.349417 7.712832 8.198736 37 H 6.919032 9.124602 4.072020 5.633687 8.123727 38 H 8.103381 10.335030 5.833625 3.490891 9.145178 39 H 6.619311 8.676051 4.888203 3.492345 7.480030 40 H 5.114880 7.205119 2.520737 5.645390 6.206166 41 H 4.182249 4.544543 4.920419 10.692760 4.576321 42 H 7.113816 6.226987 8.275437 14.906968 7.113159 43 H 6.704945 6.078257 7.445183 14.691915 6.964382 44 H 3.259527 3.955649 4.080150 10.965272 4.116267 45 H 2.520530 4.186045 2.760349 9.209030 3.749199 46 H 5.634725 6.959089 2.985594 9.629333 6.662570 47 H 6.634064 7.914748 3.468624 10.539991 7.738552 48 H 6.076990 6.932215 4.175833 11.318495 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379713 1.552344 0.000000 14 C 4.787470 2.541662 1.563890 0.000000 15 C 5.883095 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965564 2.519010 1.503241 2.479220 17 C 7.206926 4.782694 4.811654 3.912249 4.669282 18 C 6.669246 4.379714 4.263929 3.667474 4.342974 19 C 10.374118 8.959121 8.918852 8.913629 9.256478 20 C 7.385880 5.359532 5.276056 4.929758 5.473958 21 C 8.379163 6.405355 6.522898 6.142230 6.763209 22 C 9.258581 7.483826 7.588490 7.339790 7.878754 23 C 9.256348 7.670946 7.620080 7.537318 7.927660 24 C 8.367375 6.824716 6.587906 6.593401 6.867912 25 C 7.389771 5.626413 5.332740 5.231838 5.558187 26 C 3.299674 2.514487 1.523586 2.534743 2.994858 27 C 3.723690 3.582588 2.532686 3.619727 3.661336 28 C 4.385121 4.722757 3.806953 4.766761 4.653959 29 C 4.687401 5.081902 4.350867 5.121834 5.093159 30 C 4.351845 4.392866 3.848358 4.420316 4.634276 31 C 3.660862 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211568 6.628143 7.627443 33 H 1.081163 2.855968 3.585251 4.860598 5.904198 34 H 4.396458 2.661602 1.921875 2.470295 3.062319 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125461 5.740530 5.870941 4.948539 5.668874 37 H 8.625000 6.561819 6.816888 6.309141 7.040346 38 H 10.098304 8.346853 8.551356 8.271070 8.857041 39 H 8.614440 7.279894 6.928121 7.069155 7.210637 40 H 6.836592 5.136286 4.614057 4.607212 4.787264 41 H 4.017966 3.823912 2.724596 3.859938 3.813278 42 H 5.519587 6.129901 5.434732 6.172666 6.057262 43 H 4.997298 5.073673 4.697669 5.095515 5.347455 44 H 2.719170 1.091206 2.188449 2.810283 4.221224 45 H 3.299679 1.091393 2.176355 2.732479 4.175699 46 H 6.068385 4.220115 2.782950 2.168384 1.092501 47 H 6.834455 4.707091 3.511155 2.170166 1.092915 48 H 5.862923 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451089 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451183 2.423804 25 C 4.158038 3.762392 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749269 10.281204 6.755867 27 C 4.868283 7.230036 6.544863 10.512410 7.360062 28 C 6.122625 8.522814 7.897536 11.846700 8.739652 29 C 6.573670 8.983916 8.545678 12.898014 9.538873 30 C 5.869155 8.214593 7.958940 12.719733 9.088216 31 C 4.527863 6.852913 6.606901 11.480080 7.760469 32 H 6.767801 7.946080 7.060192 8.903326 7.156333 33 H 5.721310 7.616533 7.214028 11.287440 8.078931 34 H 2.423585 4.171094 3.155876 7.093495 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939246 37 H 4.825952 2.737578 2.728298 4.581546 2.162637 38 H 6.862969 5.066164 4.646268 2.673935 3.406736 39 H 6.183318 5.881614 4.632052 2.674487 3.407296 40 H 3.779749 4.033559 2.685835 4.591098 2.151776 41 H 4.885063 7.125892 6.264943 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776604 8.662074 13.615030 9.866121 44 H 3.376885 5.133320 5.001527 9.872625 6.121886 45 H 2.554101 3.920887 3.531994 8.118968 4.475608 46 H 2.763860 4.791775 4.182563 8.565565 5.078198 47 H 2.689351 4.480401 4.393027 9.430162 5.579015 48 H 3.434340 5.703703 5.399248 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030062 9.070271 9.022088 7.912745 6.702721 27 C 8.693435 9.600053 9.352071 8.129124 7.045202 28 C 10.076195 10.982965 10.710593 9.465823 8.406491 29 C 10.839137 11.845555 11.699428 10.509316 9.368636 30 C 10.323090 11.429526 11.446311 10.350869 9.121083 31 C 8.969725 10.100064 10.178343 9.135317 7.873666 32 H 7.939414 8.388160 8.110536 7.338947 6.830627 33 H 9.098655 10.063167 10.119270 9.214163 8.156391 34 H 5.101233 5.995535 5.840263 4.722339 3.528220 35 H 6.800797 8.069985 8.397441 7.540839 6.166303 36 H 2.928291 4.248912 5.272147 5.287044 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244307 9.036272 8.657041 7.382025 6.399428 42 H 11.916430 12.911799 12.736759 11.526072 10.407388 43 H 11.054639 12.213276 12.313022 11.263434 10.001010 44 H 7.088727 8.245814 8.555170 7.777009 6.541156 45 H 5.419273 6.517980 6.812324 6.091311 4.901652 46 H 6.433282 7.420268 7.299578 6.144515 4.914678 47 H 6.774046 7.930381 8.086415 7.124059 5.812620 48 H 7.826012 8.928279 8.927713 7.816121 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617324 5.600750 6.418608 7.181796 7.195471 33 H 3.147763 3.670803 4.079400 4.070071 3.593717 34 H 3.193343 3.609399 4.993900 5.875525 5.631664 35 H 2.762218 4.039764 4.996862 5.053541 4.100476 36 H 7.294827 8.306288 9.593964 10.024513 9.210505 37 H 8.335503 9.140109 10.509900 11.159222 10.518720 38 H 10.049692 10.625042 12.010164 12.843376 12.381239 39 H 8.134240 8.165516 9.447826 10.583787 10.567401 40 H 5.881460 6.107330 7.446162 8.457375 8.301842 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651471 4.732549 5.438109 5.221122 47 H 4.004043 4.723079 5.635240 5.956354 5.402240 48 H 2.662848 3.187450 3.923812 4.232232 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462600 0.000000 33 H 3.094500 4.161867 0.000000 34 H 4.431180 5.025305 4.971944 0.000000 35 H 2.829410 7.117599 4.766683 3.474742 0.000000 36 H 7.850813 8.751250 8.539605 5.213686 5.205115 37 H 9.141938 8.402615 9.278438 5.631295 6.814877 38 H 11.035715 9.148403 10.906028 7.020177 8.938938 39 H 9.429348 7.385141 9.487146 5.010257 8.078594 40 H 7.113839 6.458667 7.565407 2.740187 5.624262 41 H 3.368889 5.262741 4.234551 3.170631 4.520336 42 H 3.389604 7.961782 4.837049 6.929715 6.060441 43 H 2.135748 7.984904 4.096721 6.552637 4.572603 44 H 2.806356 5.153963 2.677135 3.641735 2.557118 45 H 4.104362 4.598878 3.786527 2.554965 3.024756 46 H 4.246110 7.405610 6.244727 2.639685 3.062175 47 H 4.424435 8.587072 6.821988 3.871227 2.512316 48 H 3.062600 7.870499 5.725129 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707959 2.456686 0.000000 39 H 6.301623 4.959074 4.305455 0.000000 40 H 4.763435 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801842 10.083029 7.316480 5.416416 42 H 11.087517 12.242352 13.914923 11.559026 9.475970 43 H 9.723342 11.167076 13.133760 11.532186 9.223506 44 H 6.023996 7.103775 9.055176 8.290373 6.096543 45 H 4.826040 5.525877 7.338691 6.660660 4.587073 46 H 5.803181 6.868336 8.444962 6.372332 4.036993 47 H 5.371103 6.958224 8.858563 7.544040 5.157571 48 H 6.700432 8.105756 9.917395 8.081613 5.697164 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490524 6.393286 6.056407 4.762144 4.403925 47 H 4.891521 6.870332 5.982149 4.904017 4.822614 48 H 3.550589 5.129140 4.542108 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614624442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000035 -0.000009 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2934 2795. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2961 902. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000094 0.000000570 0.000000202 2 9 0.000000306 0.000001047 0.000000632 3 9 -0.000000306 0.000000515 -0.000000059 4 8 -0.000000085 0.000000007 -0.000000308 5 7 0.000000591 -0.000000050 0.000000238 6 7 0.000000785 -0.000000528 0.000000503 7 7 0.000000756 -0.000000467 0.000000475 8 7 -0.000000348 0.000000118 -0.000000168 9 7 -0.000000517 -0.000001982 -0.000001175 10 6 0.000000789 -0.000000783 0.000000284 11 6 0.000000852 0.000000100 0.000000664 12 6 0.000000453 -0.000000027 0.000000348 13 6 0.000000100 0.000000443 0.000000142 14 6 -0.000000125 0.000000568 0.000000146 15 6 -0.000000511 0.000000742 -0.000000083 16 6 0.000000071 0.000000337 0.000000011 17 6 -0.000000031 0.000000224 -0.000000056 18 6 -0.000000147 -0.000000284 0.000000010 19 6 -0.000000172 -0.000001856 -0.000000737 20 6 -0.000000206 -0.000000514 -0.000000302 21 6 -0.000000124 -0.000000708 -0.000000500 22 6 -0.000000141 -0.000001075 -0.000000573 23 6 -0.000000466 -0.000001244 -0.000000741 24 6 -0.000000504 -0.000001107 -0.000000902 25 6 -0.000000387 -0.000000740 -0.000000532 26 6 0.000000032 0.000000551 0.000000239 27 6 -0.000000102 0.000000428 0.000000017 28 6 -0.000000203 0.000000615 0.000000224 29 6 0.000000004 0.000001004 0.000000326 30 6 0.000000166 0.000001119 0.000000485 31 6 0.000000118 0.000000931 0.000000498 32 1 0.000000866 -0.000001003 0.000000257 33 1 0.000000816 0.000000231 0.000000732 34 1 -0.000000238 -0.000000141 0.000000039 35 1 -0.000000015 0.000000900 0.000000317 36 1 0.000000024 0.000000106 0.000000042 37 1 0.000000054 -0.000000551 -0.000000192 38 1 -0.000000048 -0.000001250 -0.000000511 39 1 -0.000000566 -0.000001310 -0.000000896 40 1 -0.000000496 -0.000000620 -0.000000575 41 1 -0.000000253 0.000000174 -0.000000133 42 1 -0.000000037 0.000001137 0.000000418 43 1 0.000000236 0.000001396 0.000000722 44 1 0.000000576 0.000000443 0.000000522 45 1 0.000000450 0.000000048 0.000000409 46 1 -0.000000683 0.000000549 -0.000000302 47 1 -0.000000684 0.000000952 -0.000000131 48 1 -0.000000555 0.000000984 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000057 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= -1.82D-12 DEPred=-2.27D-11 R= 8.02D-02 Trust test= 8.02D-02 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00295 0.00324 0.00412 0.00657 Eigenvalues --- 0.00810 0.00960 0.01130 0.01408 0.01637 Eigenvalues --- 0.01807 0.01928 0.02050 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02274 0.02297 0.02423 Eigenvalues --- 0.02499 0.02533 0.03254 0.04669 0.04689 Eigenvalues --- 0.04946 0.05139 0.05479 0.05553 0.05596 Eigenvalues --- 0.05823 0.05982 0.06751 0.06901 0.07364 Eigenvalues --- 0.07455 0.08570 0.08608 0.09845 0.12765 Eigenvalues --- 0.15084 0.15594 0.15792 0.15851 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16086 0.16176 0.16901 0.18393 Eigenvalues --- 0.19060 0.19429 0.20855 0.22018 0.22167 Eigenvalues --- 0.22424 0.22957 0.23280 0.23427 0.23991 Eigenvalues --- 0.24449 0.24665 0.24846 0.24939 0.25021 Eigenvalues --- 0.25146 0.25335 0.25818 0.26118 0.27341 Eigenvalues --- 0.27805 0.29553 0.29800 0.30649 0.31482 Eigenvalues --- 0.32891 0.33658 0.34454 0.34506 0.34542 Eigenvalues --- 0.34648 0.34692 0.34823 0.35337 0.35419 Eigenvalues --- 0.35426 0.35470 0.35493 0.35496 0.35666 Eigenvalues --- 0.35808 0.35965 0.36061 0.36727 0.36938 Eigenvalues --- 0.40283 0.40390 0.41052 0.41970 0.42458 Eigenvalues --- 0.43001 0.44595 0.45512 0.46038 0.46743 Eigenvalues --- 0.46876 0.46965 0.47597 0.47805 0.48096 Eigenvalues --- 0.48455 0.49213 0.49370 0.51070 0.51822 Eigenvalues --- 0.52594 0.53969 0.54409 0.56534 0.59631 Eigenvalues --- 0.63167 0.68258 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.94906461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80233650D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 -0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 -0.00000 -0.00000 1.27932 D6 -0.82539 0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 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3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.300208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976552 6.695305 2 9 0 -1.994933 10.815061 2.800228 3 9 0 2.386829 9.360412 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203957 5.090587 6 7 0 2.122271 10.931489 5.941106 7 7 0 2.691553 12.622701 4.553001 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765475 4.212458 11.970507 10 6 0 3.042659 11.807041 5.579353 11 6 0 1.468290 12.209235 4.271960 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352872 8.342777 4.378975 15 6 0 -1.366030 7.118857 3.456109 16 6 0 -1.475978 7.894150 5.808420 17 6 0 -2.183957 7.277347 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980411 4.692536 11.260195 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115364 6.360407 10.059266 22 6 0 0.815477 5.786778 10.908721 23 6 0 2.015184 5.282240 10.387342 24 6 0 2.268704 5.360251 9.011656 25 6 0 1.328083 5.933243 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299775 9.720094 0.665689 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999940 11.861965 6.080451 33 1 0 0.813879 12.605663 3.508085 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733954 7.069981 8.957256 37 1 0 -1.029247 6.767119 10.479604 38 1 0 0.623767 5.734289 11.974971 39 1 0 3.197101 4.969616 8.608940 40 1 0 1.518947 5.987351 7.104986 41 1 0 1.958264 8.675604 2.423279 42 1 0 0.459448 10.823635 -0.974776 43 1 0 -1.569419 11.481993 0.371146 44 1 0 -0.941496 11.084444 4.839074 45 1 0 -0.251445 10.109595 6.148627 46 1 0 -0.485080 6.498887 3.638101 47 1 0 -2.260437 6.516990 3.635708 48 1 0 -1.365578 7.427190 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441302 3.879320 5.595374 2.844139 0.000000 6 N 5.930893 5.179772 6.185993 3.081552 1.348539 7 N 7.626720 5.320049 5.638811 4.495311 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683481 13.136332 9.004441 10.161498 10 C 7.211359 5.838227 6.160405 4.060329 2.081009 11 C 6.590724 4.012932 5.245930 3.808230 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595067 2.957218 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770318 4.068561 5.337433 19 C 8.183196 11.567645 12.237240 7.970466 9.162650 20 C 3.979691 7.629874 9.467412 4.744955 6.048057 21 C 4.695276 8.721832 10.824949 6.069140 7.046546 22 C 6.069271 9.946341 11.620302 6.955150 7.955146 23 C 6.759253 10.210653 11.199103 6.757365 7.996145 24 C 6.292592 9.301365 9.893382 5.599381 7.131758 25 C 4.977813 7.982410 8.956743 4.461400 6.108650 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648034 3.654773 28 C 7.588152 4.075574 1.343024 4.033114 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998600 6.913347 6.802453 4.783941 3.123112 33 H 6.772225 3.405399 5.056463 4.298939 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239776 35 H 2.843510 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244361 10.599567 6.036984 6.843328 37 H 4.419137 8.734483 11.356803 6.573340 7.301463 38 H 6.765954 10.809614 12.669866 7.977463 8.806262 39 H 7.118197 9.739999 9.730064 5.786199 7.456143 40 H 4.921977 7.361051 7.945273 3.610320 5.606827 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146932 2.310669 6.149664 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043446 46 H 4.204451 4.648769 5.471445 2.622217 5.176641 47 H 3.462244 4.386563 6.570013 3.939971 5.954553 48 H 4.608826 3.468110 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176011 11.265207 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952236 0.000000 11 C 2.201448 1.321481 5.662894 11.335481 2.085588 12 C 2.431634 3.599816 3.369515 10.035493 3.470106 13 C 3.293712 4.409001 2.965450 10.001893 4.286421 14 C 4.606333 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169194 10.357339 6.776708 16 C 4.710672 6.426787 1.304369 8.888138 5.981745 17 C 6.028744 8.035899 2.305422 7.756029 7.344525 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243400 10.390256 6.482229 1.162473 9.104505 20 C 5.629726 7.866690 2.461138 5.389760 6.853452 21 C 6.546834 8.798526 3.730683 4.829849 7.727130 22 C 7.270005 9.520750 4.875019 3.508327 8.343025 23 C 7.189888 9.401031 5.085714 2.591209 8.169791 24 C 6.363051 8.532385 4.248312 3.508925 7.344440 25 C 5.530394 7.726397 2.867737 4.831033 6.645108 26 C 4.018410 4.363597 4.421632 11.335527 4.647801 27 C 4.390743 4.473070 5.177745 11.501343 4.770322 28 C 5.474851 5.047114 6.527006 12.814548 5.615789 29 C 6.166514 5.501608 7.202099 13.905517 6.288479 30 C 5.908063 5.408615 6.683597 13.778474 6.195504 31 C 4.902781 4.859089 5.358745 12.559742 5.424609 32 H 2.100201 2.150279 6.356491 9.657261 1.081898 33 H 3.230222 2.148906 6.155658 12.278860 3.145697 34 H 3.253208 5.037146 1.906146 8.155998 4.393947 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898647 8.925597 3.349417 7.712827 8.198733 37 H 6.918961 9.124518 4.072010 5.633689 8.123650 38 H 8.103329 10.334970 5.833620 3.490891 9.145124 39 H 6.619406 8.676171 4.888210 3.492345 7.480149 40 H 5.114990 7.205241 2.520748 5.645390 6.206290 41 H 4.182226 4.544557 4.920422 10.692766 4.576309 42 H 7.113792 6.226978 8.275439 14.906973 7.113134 43 H 6.704929 6.078240 7.445182 14.691916 6.964362 44 H 3.259530 3.955643 4.080143 10.965268 4.116266 45 H 2.520537 4.186044 2.760345 9.209026 3.749202 46 H 5.634721 6.959105 2.985591 9.629328 6.662575 47 H 6.634063 7.914755 3.468624 10.539988 7.738554 48 H 6.076981 6.932221 4.175830 11.318491 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669243 4.379704 4.263926 3.667474 4.342976 19 C 10.374136 8.959120 8.918853 8.913629 9.256476 20 C 7.385883 5.359524 5.276054 4.929758 5.473958 21 C 8.379120 6.405315 6.522876 6.142224 6.763217 22 C 9.258548 7.483793 7.588472 7.339785 7.878759 23 C 9.256362 7.670942 7.620079 7.537317 7.927658 24 C 8.367435 6.824743 6.587925 6.593406 6.867903 25 C 7.389830 5.626443 5.332760 5.231843 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661341 28 C 4.385134 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130573 4.456892 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396477 2.661602 1.921874 2.470295 3.062317 35 H 4.899377 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740513 5.870936 4.948540 5.668882 37 H 8.624915 6.561751 6.816850 6.309128 7.040357 38 H 10.098244 8.346803 8.551329 8.271062 8.857050 39 H 8.614538 7.279943 6.928154 7.069163 7.210622 40 H 6.836698 5.136350 4.614101 4.607223 4.787243 41 H 4.017989 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997289 5.073673 4.697669 5.095514 5.347459 44 H 2.719162 1.091206 2.188447 2.810277 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544864 10.512415 7.360064 28 C 6.122626 8.522814 7.897537 11.846705 8.739653 29 C 6.573670 8.983914 8.545678 12.898018 9.538874 30 C 5.869154 8.214589 7.958938 12.719735 9.088214 31 C 4.527861 6.852907 6.606898 11.480081 7.760467 32 H 6.767809 7.946085 7.060206 8.903364 7.156353 33 H 5.721306 7.616509 7.214020 11.287455 8.078930 34 H 2.423585 4.171092 3.155875 7.093497 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638030 10.050810 9.622253 13.915464 10.609270 43 H 6.515005 8.776598 8.662070 13.615031 9.866118 44 H 3.376874 5.133297 5.001511 9.872620 6.121873 45 H 2.554098 3.920870 3.531982 8.118962 4.475597 46 H 2.763860 4.791781 4.182565 8.565562 5.078198 47 H 2.689353 4.480413 4.393032 9.430160 5.579018 48 H 3.434340 5.703709 5.399250 10.233839 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022089 7.912764 6.702742 27 C 8.693418 9.600039 9.352075 8.129146 7.045225 28 C 10.076179 10.982952 10.710597 9.465845 8.406513 29 C 10.839120 11.845541 11.699430 10.509336 9.368656 30 C 10.323070 11.429509 11.446311 10.350887 9.121101 31 C 8.969704 10.100047 10.178343 9.135334 7.873684 32 H 7.939384 8.388140 8.110569 7.339034 6.830711 33 H 9.098609 10.063131 10.119280 9.214217 8.156444 34 H 5.101215 5.995521 5.840264 4.722358 3.528243 35 H 6.800790 8.069979 8.397441 7.540845 6.166309 36 H 2.928299 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657046 7.382049 6.399453 42 H 11.916413 12.911785 12.736762 11.526092 10.407408 43 H 11.054618 12.213259 12.313021 11.263451 10.001027 44 H 7.088682 8.245776 8.555162 7.777030 6.541179 45 H 5.419227 6.517942 6.812317 6.091334 4.901681 46 H 6.433291 7.420274 7.299575 6.144502 4.914663 47 H 6.774065 7.930396 8.086414 7.124042 5.812602 48 H 7.826016 8.928282 8.927710 7.816113 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600728 6.418578 7.181766 7.195446 33 H 3.147787 3.670841 4.079438 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210500 37 H 8.335467 9.140077 10.509868 11.159188 10.518684 38 H 10.049666 10.625019 12.010141 12.843351 12.381212 39 H 8.134274 8.165554 9.447863 10.583823 10.567434 40 H 5.881502 6.107375 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438118 5.221129 47 H 4.004046 4.723084 5.635246 5.956359 5.402243 48 H 2.662851 3.187453 3.923817 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025315 4.971966 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850807 8.751254 8.539576 5.213683 5.205115 37 H 9.141900 8.402543 9.278350 5.631264 6.814862 38 H 11.035688 9.148351 10.905966 7.020155 8.938929 39 H 9.429379 7.385275 9.487238 5.010289 8.078604 40 H 7.113875 6.458799 7.565505 2.740240 5.624274 41 H 3.368889 5.262722 4.234593 3.170633 4.520337 42 H 3.389604 7.961749 4.837075 6.929716 6.060440 43 H 2.135748 7.984880 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554961 3.024761 46 H 4.246115 7.405612 6.244751 2.639682 3.062176 47 H 4.424437 8.587074 6.821997 3.871226 2.512315 48 H 3.062604 7.870491 5.725148 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801813 10.083008 7.316520 5.416464 42 H 11.087516 12.242319 13.914899 11.559062 9.476008 43 H 9.723336 11.167038 13.133732 11.532217 9.223540 44 H 6.023972 7.103701 9.055122 8.290416 6.096596 45 H 4.826023 5.525801 7.338637 6.660705 4.587134 46 H 5.803188 6.868350 8.444972 6.372312 4.036964 47 H 5.371117 6.958254 8.858587 7.544012 5.157533 48 H 6.700439 8.105763 9.917401 8.081601 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393295 6.056413 4.762141 4.403923 47 H 4.891527 6.870337 5.982151 4.904012 4.822615 48 H 3.550592 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612662919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000037 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000054 0.000000540 0.000000287 2 9 0.000000337 0.000001045 0.000000620 3 9 -0.000000283 0.000000484 -0.000000051 4 8 -0.000000047 -0.000000048 -0.000000093 5 7 0.000000506 -0.000000210 0.000000507 6 7 0.000000601 -0.000000478 0.000000256 7 7 0.000001101 -0.000000445 0.000000630 8 7 -0.000000078 -0.000000040 -0.000000231 9 7 -0.000000448 -0.000002026 -0.000001111 10 6 0.000000813 -0.000000582 0.000000240 11 6 0.000000781 -0.000000131 0.000000553 12 6 0.000000466 0.000000228 0.000000356 13 6 -0.000000013 0.000000382 0.000000146 14 6 -0.000000185 0.000000520 0.000000098 15 6 -0.000000546 0.000000849 -0.000000072 16 6 -0.000000219 0.000000439 0.000000105 17 6 -0.000000150 0.000000164 -0.000000023 18 6 -0.000000165 -0.000000057 -0.000000121 19 6 -0.000000441 -0.000001665 -0.000000983 20 6 -0.000000191 -0.000000552 -0.000000423 21 6 -0.000000120 -0.000000721 -0.000000308 22 6 -0.000000167 -0.000001143 -0.000000540 23 6 -0.000000273 -0.000001348 -0.000000735 24 6 -0.000000414 -0.000001108 -0.000000694 25 6 -0.000000404 -0.000000708 -0.000000599 26 6 0.000000011 0.000000558 0.000000237 27 6 -0.000000122 0.000000405 0.000000072 28 6 -0.000000206 0.000000680 0.000000101 29 6 0.000000003 0.000000967 0.000000373 30 6 0.000000142 0.000001112 0.000000570 31 6 0.000000108 0.000000936 0.000000435 32 1 0.000000855 -0.000001023 0.000000261 33 1 0.000000787 0.000000271 0.000000658 34 1 -0.000000108 -0.000000154 -0.000000114 35 1 -0.000000006 0.000000863 0.000000325 36 1 -0.000000052 0.000000110 0.000000004 37 1 0.000000039 -0.000000607 -0.000000185 38 1 -0.000000090 -0.000001262 -0.000000537 39 1 -0.000000574 -0.000001263 -0.000000927 40 1 -0.000000446 -0.000000580 -0.000000575 41 1 -0.000000248 0.000000145 -0.000000111 42 1 -0.000000043 0.000001143 0.000000410 43 1 0.000000252 0.000001393 0.000000713 44 1 0.000000571 0.000000430 0.000000620 45 1 0.000000461 0.000000013 0.000000325 46 1 -0.000000648 0.000000530 -0.000000287 47 1 -0.000000648 0.000000974 -0.000000127 48 1 -0.000000551 0.000000970 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000592 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 0.000000037 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -2.14D-11 DEPred=-2.30D-11 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00300 0.00324 0.00414 0.00669 Eigenvalues --- 0.00807 0.00957 0.01127 0.01410 0.01637 Eigenvalues --- 0.01808 0.01928 0.02049 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02250 0.02262 0.02273 0.02297 0.02421 Eigenvalues --- 0.02499 0.02533 0.03251 0.04666 0.04690 Eigenvalues --- 0.04921 0.05134 0.05479 0.05554 0.05596 Eigenvalues --- 0.05804 0.05969 0.06752 0.06898 0.07357 Eigenvalues --- 0.07460 0.08559 0.08610 0.09837 0.12770 Eigenvalues --- 0.15111 0.15594 0.15784 0.15842 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16086 0.16176 0.16921 0.18338 Eigenvalues --- 0.19034 0.19423 0.20836 0.22013 0.22102 Eigenvalues --- 0.22393 0.22956 0.23279 0.23419 0.23994 Eigenvalues --- 0.24442 0.24674 0.24847 0.24942 0.25020 Eigenvalues --- 0.25145 0.25334 0.25820 0.26105 0.27377 Eigenvalues --- 0.27810 0.29559 0.29808 0.30674 0.31490 Eigenvalues --- 0.32899 0.33660 0.34451 0.34506 0.34538 Eigenvalues --- 0.34638 0.34692 0.34822 0.35337 0.35419 Eigenvalues --- 0.35425 0.35470 0.35493 0.35497 0.35667 Eigenvalues --- 0.35806 0.35966 0.36068 0.36734 0.36933 Eigenvalues --- 0.40276 0.40382 0.41034 0.41967 0.42457 Eigenvalues --- 0.43001 0.44599 0.45512 0.46021 0.46753 Eigenvalues --- 0.46875 0.46966 0.47596 0.47801 0.48097 Eigenvalues --- 0.48466 0.49195 0.49378 0.51064 0.51794 Eigenvalues --- 0.52569 0.53970 0.54397 0.56547 0.59622 Eigenvalues --- 0.63210 0.68239 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.46200213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77296823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 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 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.001798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976551 6.695307 2 9 0 -1.994933 10.815067 2.800228 3 9 0 2.386820 9.360398 -0.036208 4 8 0 1.081048 8.426432 4.479428 5 7 0 1.111863 11.203955 5.090587 6 7 0 2.122269 10.931488 5.941117 7 7 0 2.691577 12.622678 4.552996 8 7 0 -0.489686 7.380881 6.490441 9 7 0 3.765483 4.212470 11.970505 10 6 0 3.042667 11.807027 5.579361 11 6 0 1.468313 12.209218 4.271949 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352876 8.342783 4.378979 15 6 0 -1.366039 7.118864 3.456112 16 6 0 -1.475981 7.894156 5.808423 17 6 0 -2.183961 7.277344 8.050468 18 6 0 -0.864674 7.031824 7.769173 19 6 0 2.980417 4.692545 11.260193 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115381 6.360370 10.059262 22 6 0 0.815461 5.786743 10.908716 23 6 0 2.015188 5.282247 10.387341 24 6 0 2.268724 5.360296 9.011660 25 6 0 1.328100 5.933285 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978182 28 6 0 1.299768 9.720086 0.665686 29 6 0 0.335902 10.505872 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895173 10.438614 2.108432 32 1 0 3.999944 11.861949 6.080467 33 1 0 0.813912 12.605643 3.508064 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733959 7.069976 8.957255 37 1 0 -1.029281 6.767048 10.479598 38 1 0 0.623737 5.734223 11.974962 39 1 0 3.197136 4.969693 8.608947 40 1 0 1.518978 5.987422 7.104995 41 1 0 1.958257 8.675598 2.423278 42 1 0 0.459442 10.823626 -0.974780 43 1 0 -1.569421 11.481993 0.371144 44 1 0 -0.941490 11.084454 4.839070 45 1 0 -0.251447 10.109603 6.148625 46 1 0 -0.485089 6.498892 3.638102 47 1 0 -2.260446 6.516998 3.635714 48 1 0 -1.365589 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792525 0.000000 5 N 5.441310 3.879325 5.595377 2.844134 0.000000 6 N 5.930893 5.179777 6.186010 3.081555 1.348539 7 N 7.626730 5.320059 5.638806 4.495297 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374979 9 N 9.342829 12.683480 13.136325 9.004438 10.161488 10 C 7.211361 5.838235 6.160418 4.060324 2.081009 11 C 6.590737 4.012941 5.245918 3.808214 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712551 3.806259 5.595063 2.957219 5.049700 16 C 1.734644 4.224958 7.157570 2.930520 4.262276 17 C 1.713058 6.333738 9.519742 4.973230 5.919597 18 C 2.540648 6.346718 8.770316 4.068561 5.337434 19 C 8.183197 11.567644 12.237234 7.970463 9.162641 20 C 3.979691 7.629876 9.467410 4.744954 6.048055 21 C 4.695275 8.721847 10.824957 6.069152 7.046571 22 C 6.069271 9.946353 11.620307 6.955159 7.955166 23 C 6.759254 10.210654 11.199098 6.757363 7.996138 24 C 6.292594 9.301354 9.893366 5.599365 7.131724 25 C 4.977815 7.982399 8.956727 4.461383 6.108615 26 C 5.260834 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945753 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602072 1.352690 4.066142 3.684555 3.675213 32 H 7.998599 6.913356 6.802473 4.783938 3.123112 33 H 6.772243 3.405408 5.056433 4.298920 2.134920 34 H 4.097114 4.775388 5.736799 0.977293 3.239771 35 H 2.843510 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843337 37 H 4.419135 8.734510 11.356821 6.573362 7.301512 38 H 6.765952 10.809633 12.669878 7.977478 8.806296 39 H 7.118199 9.739980 9.730037 5.786173 7.456088 40 H 4.921981 7.361029 7.945244 3.610284 5.606763 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112199 43 H 7.364058 2.554662 4.507654 5.765365 5.435047 44 H 4.146948 2.310669 6.149663 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648766 5.471438 2.622217 5.176638 47 H 3.462235 4.386563 6.570009 3.939971 5.954552 48 H 4.608822 3.468107 4.877588 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430440 0.000000 9 N 9.175995 11.265182 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952210 0.000000 11 C 2.201448 1.321481 5.662888 11.335464 2.085588 12 C 2.431634 3.599816 3.369516 10.035491 3.470106 13 C 3.293716 4.408996 2.965450 10.001891 4.286421 14 C 4.606333 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357342 6.776707 16 C 4.710669 6.426785 1.304369 8.888139 5.981740 17 C 6.028743 8.035905 2.305422 7.756031 7.344524 18 C 5.241279 7.365349 1.377538 6.858448 6.547149 19 C 8.243385 10.390232 6.482229 1.162473 9.104481 20 C 5.629719 7.866681 2.461138 5.389761 6.853441 21 C 6.546855 8.798550 3.730687 4.829848 7.727150 22 C 7.270020 9.520766 4.875022 3.508327 8.343038 23 C 7.189875 9.401012 5.085714 2.591209 8.169770 24 C 6.363008 8.532332 4.248310 3.508925 7.344386 25 C 5.530350 7.726347 2.867733 4.831033 6.645056 26 C 4.018420 4.363596 4.421631 11.335524 4.647807 27 C 4.390757 4.473065 5.177743 11.501338 4.770331 28 C 5.474867 5.047113 6.527005 12.814543 5.615801 29 C 6.166529 5.501612 7.202098 13.905512 6.288493 30 C 5.908075 5.408623 6.683597 13.778471 6.195517 31 C 4.902790 4.859095 5.358745 12.559740 5.424619 32 H 2.100200 2.150279 6.356479 9.657228 1.081898 33 H 3.230222 2.148906 6.155654 12.278845 3.145697 34 H 3.253206 5.037131 1.906145 8.155996 4.393938 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898646 8.925606 3.349417 7.712831 8.198734 37 H 6.919006 9.124571 4.072017 5.633688 8.123698 38 H 8.103361 10.335006 5.833623 3.490891 9.145156 39 H 6.619340 8.676089 4.888205 3.492345 7.480067 40 H 5.114916 7.205159 2.520741 5.645390 6.206206 41 H 4.182240 4.544546 4.920420 10.692760 4.576315 42 H 7.113807 6.226983 8.275438 14.906968 7.113150 43 H 6.704940 6.078252 7.445183 14.691914 6.964376 44 H 3.259528 3.955647 4.080148 10.965269 4.116267 45 H 2.520532 4.186045 2.760347 9.209027 3.749200 46 H 5.634723 6.959094 2.985593 9.629332 6.662571 47 H 6.634063 7.914750 3.468624 10.539991 7.738552 48 H 6.076987 6.932216 4.175832 11.318494 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787471 2.541662 1.563890 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519009 1.503241 2.479220 17 C 7.206920 4.782688 4.811652 3.912250 4.669285 18 C 6.669244 4.379710 4.263927 3.667474 4.342975 19 C 10.374121 8.959119 8.918851 8.913629 9.256478 20 C 7.385880 5.359528 5.276055 4.929758 5.473958 21 C 8.379147 6.405340 6.522890 6.142228 6.763212 22 C 9.258568 7.483813 7.588483 7.339788 7.878756 23 C 9.256351 7.670943 7.620079 7.537317 7.927660 24 C 8.367393 6.824724 6.587912 6.593402 6.867909 25 C 7.389789 5.626422 5.332746 5.231839 5.558183 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661338 28 C 4.385125 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351844 4.392866 3.848358 4.420316 4.634277 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396464 2.661602 1.921875 2.470296 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624969 6.561795 6.816875 6.309136 7.040350 38 H 10.098281 8.346835 8.551346 8.271067 8.857045 39 H 8.614471 7.279910 6.928131 7.069157 7.210632 40 H 6.836627 5.136307 4.614071 4.607216 4.787257 41 H 4.017973 3.823911 2.724596 3.859939 3.813280 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997296 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732480 4.175699 46 H 6.068391 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281204 6.755866 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122625 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869155 8.214592 7.958939 12.719733 9.088215 31 C 4.527862 6.852911 6.606900 11.480080 7.760468 32 H 6.767803 7.946080 7.060195 8.903334 7.156337 33 H 5.721308 7.616524 7.214025 11.287443 8.078930 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776603 8.662072 13.615029 9.866120 44 H 3.376881 5.133313 5.001521 9.872622 6.121881 45 H 2.554100 3.920881 3.531989 8.118964 4.475603 46 H 2.763860 4.791777 4.182564 8.565565 5.078199 47 H 2.689352 4.480406 4.393029 9.430162 5.579016 48 H 3.434340 5.703705 5.399249 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912750 6.702727 27 C 8.693428 9.600047 9.352071 8.129130 7.045209 28 C 10.076189 10.982959 10.710593 9.465829 8.406498 29 C 10.839131 11.845550 11.699428 10.509322 9.368642 30 C 10.323083 11.429519 11.446310 10.350874 9.121088 31 C 8.969718 10.100058 10.178342 9.135322 7.873671 32 H 7.939401 8.388150 8.110543 7.338973 6.830652 33 H 9.098637 10.063153 10.119271 9.214179 8.156407 34 H 5.101226 5.995530 5.840262 4.722344 3.528227 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657042 7.382032 6.399435 42 H 11.916424 12.911794 12.736759 11.526078 10.407394 43 H 11.054631 12.213270 12.313021 11.263439 10.001015 44 H 7.088711 8.245800 8.555166 7.777015 6.541163 45 H 5.419256 6.517965 6.812321 6.091317 4.901661 46 H 6.433286 7.420271 7.299578 6.144511 4.914673 47 H 6.774053 7.930387 8.086416 7.124053 5.812614 48 H 7.826014 8.928280 8.927712 7.816118 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600741 6.418596 7.181785 7.195462 33 H 3.147772 3.670815 4.079412 4.070081 3.593722 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335490 9.140098 10.509888 11.159210 10.518708 38 H 10.049682 10.625033 12.010155 12.843367 12.381229 39 H 8.134251 8.165528 9.447838 10.583798 10.567411 40 H 5.881474 6.107344 7.446175 8.457388 8.301854 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221124 47 H 4.004044 4.723082 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923814 4.232234 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094504 4.161867 0.000000 34 H 4.431180 5.025307 4.971951 0.000000 35 H 2.829409 7.117599 4.766681 3.474743 0.000000 36 H 7.850811 8.751250 8.539595 5.213684 5.205115 37 H 9.141925 8.402588 9.278407 5.631284 6.814872 38 H 11.035705 9.148381 10.906005 7.020168 8.938935 39 H 9.429358 7.385183 9.487176 5.010267 8.078597 40 H 7.113851 6.458709 7.565440 2.740204 5.624266 41 H 3.368889 5.262733 4.234565 3.170631 4.520337 42 H 3.389604 7.961770 4.837058 6.929716 6.060441 43 H 2.135748 7.984896 4.096722 6.552637 4.572602 44 H 2.806357 5.153963 2.677130 3.641734 2.557117 45 H 4.104363 4.598880 3.786525 2.554964 3.024758 46 H 4.246112 7.405610 6.244735 2.639684 3.062175 47 H 4.424435 8.587072 6.821991 3.871227 2.512316 48 H 3.062601 7.870495 5.725136 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801831 10.083020 7.316492 5.416431 42 H 11.087517 12.242340 13.914914 11.559037 9.475983 43 H 9.723341 11.167063 13.133750 11.532195 9.223517 44 H 6.023988 7.103749 9.055157 8.290386 6.096561 45 H 4.826034 5.525850 7.338671 6.660675 4.587093 46 H 5.803184 6.868341 8.444966 6.372326 4.036983 47 H 5.371108 6.958235 8.858573 7.544031 5.157558 48 H 6.700435 8.105759 9.917398 8.081609 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490527 6.393289 6.056409 4.762143 4.403924 47 H 4.891524 6.870334 5.982149 4.904015 4.822614 48 H 3.550591 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614758495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000084 0.000000602 0.000000176 2 9 0.000000319 0.000001049 0.000000630 3 9 -0.000000307 0.000000507 -0.000000051 4 8 -0.000000141 0.000000022 -0.000000166 5 7 0.000000754 -0.000000006 0.000000329 6 7 0.000000643 -0.000000548 0.000000338 7 7 0.000000777 -0.000000357 0.000000390 8 7 -0.000000283 0.000000071 -0.000000060 9 7 -0.000000454 -0.000002025 -0.000001113 10 6 0.000000788 -0.000000839 0.000000426 11 6 0.000000724 -0.000000037 0.000000608 12 6 0.000000473 0.000000093 0.000000381 13 6 0.000000096 0.000000378 0.000000156 14 6 -0.000000119 0.000000598 0.000000134 15 6 -0.000000524 0.000000749 -0.000000101 16 6 -0.000000041 0.000000335 0.000000044 17 6 0.000000014 0.000000172 -0.000000016 18 6 -0.000000121 -0.000000221 -0.000000147 19 6 -0.000000355 -0.000001736 -0.000000908 20 6 -0.000000224 -0.000000509 -0.000000347 21 6 -0.000000078 -0.000000731 -0.000000409 22 6 -0.000000120 -0.000001097 -0.000000564 23 6 -0.000000403 -0.000001271 -0.000000760 24 6 -0.000000489 -0.000001120 -0.000000799 25 6 -0.000000365 -0.000000762 -0.000000520 26 6 0.000000039 0.000000554 0.000000226 27 6 -0.000000133 0.000000432 0.000000050 28 6 -0.000000161 0.000000614 0.000000177 29 6 -0.000000014 0.000000999 0.000000335 30 6 0.000000136 0.000001127 0.000000522 31 6 0.000000143 0.000000915 0.000000487 32 1 0.000000915 -0.000000996 0.000000279 33 1 0.000000855 0.000000226 0.000000744 34 1 -0.000000197 -0.000000110 -0.000000091 35 1 -0.000000015 0.000000880 0.000000318 36 1 -0.000000017 0.000000109 0.000000048 37 1 0.000000033 -0.000000561 -0.000000190 38 1 -0.000000062 -0.000001254 -0.000000538 39 1 -0.000000584 -0.000001287 -0.000000903 40 1 -0.000000481 -0.000000606 -0.000000571 41 1 -0.000000257 0.000000170 -0.000000134 42 1 -0.000000037 0.000001142 0.000000406 43 1 0.000000243 0.000001395 0.000000717 44 1 0.000000573 0.000000422 0.000000558 45 1 0.000000447 0.000000035 0.000000361 46 1 -0.000000678 0.000000543 -0.000000298 47 1 -0.000000675 0.000000957 -0.000000127 48 1 -0.000000555 0.000000976 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000034 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= 5.46D-12 DEPred=-1.00D-11 R=-5.45D-01 Trust test=-5.45D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00294 0.00324 0.00411 0.00660 Eigenvalues --- 0.00809 0.00960 0.01132 0.01408 0.01637 Eigenvalues --- 0.01808 0.01928 0.02050 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02274 0.02297 0.02423 Eigenvalues --- 0.02499 0.02533 0.03253 0.04669 0.04690 Eigenvalues --- 0.04944 0.05138 0.05478 0.05553 0.05597 Eigenvalues --- 0.05820 0.05981 0.06752 0.06900 0.07365 Eigenvalues --- 0.07455 0.08568 0.08611 0.09844 0.12766 Eigenvalues --- 0.15086 0.15591 0.15790 0.15851 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16087 0.16174 0.16908 0.18390 Eigenvalues --- 0.19061 0.19427 0.20837 0.22018 0.22160 Eigenvalues --- 0.22417 0.22957 0.23281 0.23429 0.23991 Eigenvalues --- 0.24442 0.24665 0.24845 0.24941 0.25018 Eigenvalues --- 0.25144 0.25335 0.25819 0.26129 0.27345 Eigenvalues --- 0.27807 0.29559 0.29804 0.30657 0.31487 Eigenvalues --- 0.32891 0.33650 0.34455 0.34505 0.34542 Eigenvalues --- 0.34652 0.34691 0.34822 0.35337 0.35419 Eigenvalues --- 0.35426 0.35469 0.35493 0.35497 0.35666 Eigenvalues --- 0.35809 0.35966 0.36058 0.36728 0.36933 Eigenvalues --- 0.40285 0.40386 0.41047 0.41968 0.42457 Eigenvalues --- 0.43001 0.44593 0.45512 0.46046 0.46750 Eigenvalues --- 0.46884 0.46965 0.47593 0.47806 0.48096 Eigenvalues --- 0.48457 0.49195 0.49376 0.51056 0.51814 Eigenvalues --- 0.52584 0.53970 0.54406 0.56537 0.59635 Eigenvalues --- 0.63192 0.68252 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.00095563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78910619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 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0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-7.986518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976552 6.695305 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386828 9.360411 -0.036205 4 8 0 1.081052 8.426430 4.479427 5 7 0 1.111857 11.203957 5.090588 6 7 0 2.122271 10.931489 5.941107 7 7 0 2.691556 12.622698 4.553001 8 7 0 -0.489684 7.380875 6.490439 9 7 0 3.765476 4.212460 11.970507 10 6 0 3.042660 11.807038 5.579354 11 6 0 1.468292 12.209233 4.271959 12 6 0 -0.110366 10.433909 5.116127 13 6 0 -0.055272 9.193679 4.184159 14 6 0 -1.352872 8.342777 4.378976 15 6 0 -1.366031 7.118858 3.456109 16 6 0 -1.475979 7.894150 5.808420 17 6 0 -2.183957 7.277347 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980412 4.692538 11.260194 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115365 6.360404 10.059265 22 6 0 0.815476 5.786775 10.908721 23 6 0 2.015185 5.282241 10.387341 24 6 0 2.268706 5.360256 9.011656 25 6 0 1.328085 5.933247 8.170915 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665689 29 6 0 0.335906 10.505878 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999940 11.861962 6.080453 33 1 0 0.813883 12.605661 3.508083 34 1 0 0.898240 7.980064 5.329391 35 1 0 -2.211522 8.977193 4.142401 36 1 0 -2.733955 7.069980 8.957256 37 1 0 -1.029251 6.767112 10.479603 38 1 0 0.623764 5.734283 11.974970 39 1 0 3.197104 4.969623 8.608940 40 1 0 1.518950 5.987358 7.104986 41 1 0 1.958263 8.675604 2.423279 42 1 0 0.459448 10.823634 -0.974777 43 1 0 -1.569420 11.481993 0.371146 44 1 0 -0.941495 11.084445 4.839074 45 1 0 -0.251446 10.109595 6.148627 46 1 0 -0.485081 6.498887 3.638101 47 1 0 -2.260437 6.516990 3.635708 48 1 0 -1.365579 7.427191 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879321 5.595374 2.844139 0.000000 6 N 5.930893 5.179773 6.185995 3.081552 1.348539 7 N 7.626721 5.320051 5.638810 4.495309 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374982 9 N 9.342828 12.683480 13.136331 9.004440 10.161496 10 C 7.211359 5.838228 6.160406 4.060328 2.081009 11 C 6.590725 4.012933 5.245929 3.808228 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712555 3.806260 5.595066 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346715 8.770318 4.068561 5.337433 19 C 8.183196 11.567644 12.237239 7.970466 9.162649 20 C 3.979691 7.629874 9.467412 4.744954 6.048056 21 C 4.695276 8.721833 10.824949 6.069141 7.046548 22 C 6.069271 9.946342 11.620302 6.955151 7.955148 23 C 6.759253 10.210653 11.199103 6.757364 7.996144 24 C 6.292592 9.301364 9.893380 5.599379 7.131755 25 C 4.977813 7.982409 8.956741 4.461398 6.108646 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033114 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998600 6.913348 6.802455 4.783940 3.123112 33 H 6.772227 3.405400 5.056460 4.298938 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239776 35 H 2.843510 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419136 8.734486 11.356805 6.573342 7.301467 38 H 6.765953 10.809616 12.669867 7.977464 8.806265 39 H 7.118197 9.739997 9.730061 5.786196 7.456137 40 H 4.921978 7.361049 7.945270 3.610317 5.606820 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112195 43 H 7.364054 2.554662 4.507654 5.765366 5.435042 44 H 4.146934 2.310669 6.149664 3.359328 2.072148 45 H 3.494179 3.840469 6.765642 2.719342 2.043445 46 H 4.204451 4.648768 5.471444 2.622217 5.176641 47 H 3.462243 4.386563 6.570013 3.939971 5.954553 48 H 4.608826 3.468109 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441951 6.430448 0.000000 9 N 9.176008 11.265203 7.627345 0.000000 10 C 1.320821 1.357194 5.735717 9.952232 0.000000 11 C 2.201448 1.321481 5.662894 11.335478 2.085588 12 C 2.431634 3.599816 3.369515 10.035492 3.470106 13 C 3.293712 4.409000 2.965450 10.001893 4.286420 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734075 6.925275 3.169195 10.357340 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028744 8.035900 2.305422 7.756030 7.344524 18 C 5.241283 7.365352 1.377538 6.858447 6.547155 19 C 8.243398 10.390252 6.482229 1.162473 9.104501 20 C 5.629725 7.866688 2.461138 5.389760 6.853450 21 C 6.546836 8.798528 3.730684 4.829849 7.727131 22 C 7.270005 9.520751 4.875019 3.508327 8.343025 23 C 7.189886 9.401028 5.085714 2.591209 8.169787 24 C 6.363046 8.532379 4.248312 3.508925 7.344434 25 C 5.530389 7.726391 2.867737 4.831033 6.645102 26 C 4.018411 4.363597 4.421631 11.335526 4.647801 27 C 4.390745 4.473069 5.177745 11.501342 4.770322 28 C 5.474853 5.047114 6.527006 12.814547 5.615790 29 C 6.166516 5.501608 7.202099 13.905516 6.288481 30 C 5.908065 5.408616 6.683597 13.778473 6.195506 31 C 4.902782 4.859090 5.358745 12.559741 5.424610 32 H 2.100201 2.150279 6.356489 9.657256 1.081898 33 H 3.230222 2.148906 6.155657 12.278857 3.145697 34 H 3.253207 5.037144 1.906146 8.155998 4.393945 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898647 8.925598 3.349417 7.712827 8.198733 37 H 6.918964 9.124522 4.072011 5.633688 8.123654 38 H 8.103331 10.334973 5.833620 3.490891 9.145126 39 H 6.619399 8.676162 4.888210 3.492345 7.480140 40 H 5.114982 7.205233 2.520748 5.645390 6.206281 41 H 4.182227 4.544556 4.920422 10.692765 4.576309 42 H 7.113794 6.226978 8.275438 14.906972 7.113136 43 H 6.704931 6.078242 7.445182 14.691916 6.964364 44 H 3.259530 3.955644 4.080143 10.965267 4.116266 45 H 2.520536 4.186044 2.760345 9.209026 3.749202 46 H 5.634720 6.959103 2.985591 9.629329 6.662574 47 H 6.634063 7.914754 3.468624 10.539989 7.738554 48 H 6.076982 6.932220 4.175831 11.318492 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669243 4.379705 4.263926 3.667474 4.342976 19 C 10.374134 8.959119 8.918852 8.913629 9.256476 20 C 7.385882 5.359524 5.276054 4.929758 5.473958 21 C 8.379122 6.405317 6.522878 6.142224 6.763216 22 C 9.258550 7.483794 7.588473 7.339785 7.878759 23 C 9.256361 7.670942 7.620079 7.537317 7.927658 24 C 8.367430 6.824741 6.587923 6.593405 6.867904 25 C 7.389826 5.626441 5.332759 5.231842 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619729 3.661341 28 C 4.385133 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081901 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585266 4.860603 5.904213 34 H 4.396475 2.661601 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125442 5.740514 5.870936 4.948540 5.668882 37 H 8.624920 6.561755 6.816852 6.309129 7.040356 38 H 10.098247 8.346806 8.551330 8.271062 8.857050 39 H 8.614531 7.279940 6.928151 7.069162 7.210623 40 H 6.836691 5.136346 4.614098 4.607222 4.787245 41 H 4.017987 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997290 5.073673 4.697669 5.095514 5.347458 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544864 10.512414 7.360063 28 C 6.122626 8.522814 7.897537 11.846705 8.739653 29 C 6.573670 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719735 9.088214 31 C 4.527861 6.852908 6.606898 11.480081 7.760467 32 H 6.767808 7.946084 7.060204 8.903359 7.156350 33 H 5.721306 7.616510 7.214021 11.287453 8.078930 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737587 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893312 42 H 7.638030 10.050810 9.622253 13.915464 10.609269 43 H 6.515005 8.776599 8.662070 13.615030 9.866118 44 H 3.376875 5.133299 5.001512 9.872620 6.121873 45 H 2.554099 3.920871 3.531982 8.118962 4.475597 46 H 2.763860 4.791781 4.182565 8.565562 5.078198 47 H 2.689353 4.480412 4.393031 9.430160 5.579018 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070255 9.022089 7.912762 6.702740 27 C 8.693419 9.600040 9.352074 8.129144 7.045223 28 C 10.076180 10.982952 10.710596 9.465843 8.406511 29 C 10.839121 11.845541 11.699430 10.509335 9.368655 30 C 10.323071 11.429510 11.446311 10.350886 9.121100 31 C 8.969705 10.100048 10.178343 9.135333 7.873683 32 H 7.939385 8.388139 8.110565 7.339027 6.830704 33 H 9.098611 10.063133 10.119278 9.214213 8.156440 34 H 5.101216 5.995522 5.840263 4.722356 3.528241 35 H 6.800790 8.069980 8.397441 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657045 7.382047 6.399451 42 H 11.916414 12.911786 12.736761 11.526090 10.407406 43 H 11.054619 12.213260 12.313021 11.263449 10.001026 44 H 7.088685 8.245779 8.555162 7.777029 6.541177 45 H 5.419230 6.517944 6.812317 6.091332 4.901679 46 H 6.433290 7.420274 7.299576 6.144503 4.914664 47 H 6.774064 7.930395 8.086415 7.124043 5.812603 48 H 7.826016 8.928282 8.927710 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418580 7.181768 7.195448 33 H 3.147786 3.670839 4.079436 4.070097 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210501 37 H 8.335469 9.140079 10.509870 11.159190 10.518686 38 H 10.049667 10.625020 12.010142 12.843352 12.381213 39 H 8.134272 8.165551 9.447861 10.583820 10.567431 40 H 5.881499 6.107371 7.446201 8.457411 8.301876 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438117 5.221128 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187453 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025313 4.971964 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850808 8.751253 8.539578 5.213683 5.205115 37 H 9.141902 8.402546 9.278356 5.631266 6.814863 38 H 11.035689 9.148353 10.905969 7.020156 8.938930 39 H 9.429377 7.385264 9.487231 5.010287 8.078604 40 H 7.113873 6.458789 7.565499 2.740236 5.624273 41 H 3.368889 5.262722 4.234591 3.170633 4.520337 42 H 3.389604 7.961751 4.837073 6.929716 6.060440 43 H 2.135748 7.984882 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786521 2.554962 3.024761 46 H 4.246115 7.405611 6.244750 2.639682 3.062176 47 H 4.424437 8.587074 6.821997 3.871226 2.512315 48 H 3.062604 7.870491 5.725147 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801814 10.083009 7.316517 5.416460 42 H 11.087516 12.242321 13.914900 11.559059 9.476006 43 H 9.723337 11.167040 13.133734 11.532214 9.223538 44 H 6.023974 7.103706 9.055125 8.290413 6.096593 45 H 4.826024 5.525806 7.338640 6.660702 4.587130 46 H 5.803188 6.868349 8.444972 6.372314 4.036966 47 H 5.371116 6.958252 8.858586 7.544014 5.157535 48 H 6.700439 8.105763 9.917401 8.081602 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056412 4.762141 4.403923 47 H 4.891527 6.870337 5.982151 4.904012 4.822615 48 H 3.550592 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613173110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000021 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3123 1640. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000011 0.000000553 0.000000260 2 9 0.000000323 0.000001054 0.000000627 3 9 -0.000000294 0.000000488 -0.000000046 4 8 -0.000000080 -0.000000031 -0.000000080 5 7 0.000000543 -0.000000226 0.000000517 6 7 0.000000574 -0.000000439 0.000000201 7 7 0.000001097 -0.000000401 0.000000579 8 7 -0.000000150 -0.000000030 -0.000000180 9 7 -0.000000507 -0.000001989 -0.000001164 10 6 0.000000811 -0.000000644 0.000000311 11 6 0.000000776 -0.000000154 0.000000585 12 6 0.000000474 0.000000219 0.000000377 13 6 0.000000012 0.000000371 0.000000154 14 6 -0.000000178 0.000000565 0.000000097 15 6 -0.000000534 0.000000822 -0.000000085 16 6 -0.000000140 0.000000413 0.000000103 17 6 -0.000000107 0.000000138 0.000000012 18 6 -0.000000144 -0.000000056 -0.000000182 19 6 -0.000000162 -0.000001841 -0.000000732 20 6 -0.000000201 -0.000000553 -0.000000381 21 6 -0.000000123 -0.000000718 -0.000000374 22 6 -0.000000326 -0.000001068 -0.000000491 23 6 -0.000000375 -0.000001285 -0.000000809 24 6 -0.000000400 -0.000001092 -0.000000888 25 6 -0.000000450 -0.000000686 -0.000000596 26 6 0.000000011 0.000000553 0.000000235 27 6 -0.000000136 0.000000414 0.000000072 28 6 -0.000000186 0.000000664 0.000000105 29 6 -0.000000010 0.000000973 0.000000370 30 6 0.000000138 0.000001117 0.000000559 31 6 0.000000136 0.000000925 0.000000439 32 1 0.000000855 -0.000001010 0.000000252 33 1 0.000000793 0.000000267 0.000000652 34 1 -0.000000112 -0.000000143 -0.000000135 35 1 -0.000000012 0.000000862 0.000000324 36 1 -0.000000043 0.000000113 -0.000000001 37 1 0.000000046 -0.000000620 -0.000000190 38 1 -0.000000076 -0.000001288 -0.000000509 39 1 -0.000000535 -0.000001267 -0.000000910 40 1 -0.000000443 -0.000000571 -0.000000558 41 1 -0.000000243 0.000000146 -0.000000115 42 1 -0.000000041 0.000001141 0.000000410 43 1 0.000000253 0.000001393 0.000000714 44 1 0.000000565 0.000000431 0.000000609 45 1 0.000000455 0.000000014 0.000000323 46 1 -0.000000657 0.000000531 -0.000000289 47 1 -0.000000656 0.000000971 -0.000000124 48 1 -0.000000553 0.000000971 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000047 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -6.37D-12 DEPred=-7.99D-12 R= 7.97D-01 Trust test= 7.97D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00302 0.00324 0.00415 0.00676 Eigenvalues --- 0.00806 0.00955 0.01122 0.01411 0.01637 Eigenvalues --- 0.01808 0.01928 0.02048 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02250 0.02262 0.02274 0.02297 0.02420 Eigenvalues --- 0.02499 0.02532 0.03250 0.04666 0.04691 Eigenvalues --- 0.04904 0.05133 0.05478 0.05555 0.05595 Eigenvalues --- 0.05800 0.05965 0.06754 0.06897 0.07356 Eigenvalues --- 0.07463 0.08557 0.08612 0.09830 0.12774 Eigenvalues --- 0.15130 0.15593 0.15784 0.15841 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16087 0.16177 0.16925 0.18305 Eigenvalues --- 0.19042 0.19421 0.20850 0.22004 0.22069 Eigenvalues --- 0.22376 0.22956 0.23279 0.23422 0.23995 Eigenvalues --- 0.24434 0.24668 0.24846 0.24941 0.25018 Eigenvalues --- 0.25144 0.25335 0.25821 0.26115 0.27384 Eigenvalues --- 0.27816 0.29564 0.29814 0.30683 0.31497 Eigenvalues --- 0.32896 0.33649 0.34450 0.34505 0.34537 Eigenvalues --- 0.34631 0.34692 0.34821 0.35337 0.35419 Eigenvalues --- 0.35426 0.35469 0.35493 0.35497 0.35667 Eigenvalues --- 0.35807 0.35966 0.36062 0.36731 0.36931 Eigenvalues --- 0.40276 0.40387 0.41104 0.41981 0.42453 Eigenvalues --- 0.43002 0.44590 0.45514 0.45950 0.46735 Eigenvalues --- 0.46882 0.46965 0.47596 0.47803 0.48097 Eigenvalues --- 0.48469 0.49169 0.49373 0.51030 0.51792 Eigenvalues --- 0.52556 0.53968 0.54393 0.56548 0.59626 Eigenvalues --- 0.63234 0.68239 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.43517528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77300641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 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0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.898912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976551 6.695308 2 9 0 -1.994933 10.815070 2.800228 3 9 0 2.386815 9.360390 -0.036211 4 8 0 1.081048 8.426433 4.479428 5 7 0 1.111867 11.203955 5.090586 6 7 0 2.122269 10.931490 5.941120 7 7 0 2.691587 12.622670 4.552992 8 7 0 -0.489686 7.380885 6.490443 9 7 0 3.765485 4.212472 11.970506 10 6 0 3.042671 11.807024 5.579364 11 6 0 1.468323 12.209212 4.271943 12 6 0 -0.110363 10.433917 5.116124 13 6 0 -0.055275 9.193684 4.184160 14 6 0 -1.352877 8.342787 4.378981 15 6 0 -1.366043 7.118867 3.456114 16 6 0 -1.475981 7.894159 5.808425 17 6 0 -2.183961 7.277343 8.050469 18 6 0 -0.864675 7.031825 7.769174 19 6 0 2.980419 4.692547 11.260194 20 6 0 0.122897 6.437263 8.679398 21 6 0 -0.115390 6.360352 10.059260 22 6 0 0.815453 5.786725 10.908714 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268734 5.360316 9.011663 25 6 0 1.328109 5.933304 8.170924 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185274 9.289553 1.978180 28 6 0 1.299764 9.720081 0.665684 29 6 0 0.335898 10.505867 0.054365 30 6 0 -0.782588 10.869134 0.796868 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999946 11.861946 6.080472 33 1 0 0.813926 12.605634 3.508053 34 1 0 0.898237 7.980070 5.329393 35 1 0 -2.211526 8.977205 4.142408 36 1 0 -2.733960 7.069973 8.957255 37 1 0 -1.029298 6.767013 10.479594 38 1 0 0.623721 5.734190 11.974958 39 1 0 3.197153 4.969728 8.608952 40 1 0 1.518994 5.987456 7.105000 41 1 0 1.958253 8.675594 2.423276 42 1 0 0.459438 10.823620 -0.974783 43 1 0 -1.569423 11.481993 0.371143 44 1 0 -0.941487 11.084459 4.839068 45 1 0 -0.251447 10.109607 6.148624 46 1 0 -0.485093 6.498895 3.638103 47 1 0 -2.260450 6.517002 3.635718 48 1 0 -1.365594 7.427199 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916184 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441314 3.879326 5.595379 2.844132 0.000000 6 N 5.930894 5.179778 6.186019 3.081557 1.348539 7 N 7.626734 5.320063 5.638807 4.495292 2.190268 8 N 2.553705 5.260902 7.402021 2.757636 4.374978 9 N 9.342830 12.683482 13.136326 9.004439 10.161487 10 C 7.211363 5.838238 6.160426 4.060322 2.081009 11 C 6.590742 4.012943 5.245914 3.808208 1.344537 12 C 4.083929 3.010025 5.825368 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002812 5.874924 2.437432 3.842867 15 C 3.712548 3.806259 5.595060 2.957220 5.049700 16 C 1.734643 4.224959 7.157570 2.930520 4.262276 17 C 1.713058 6.333741 9.519741 4.973231 5.919601 18 C 2.540648 6.346720 8.770316 4.068562 5.337436 19 C 8.183198 11.567646 12.237234 7.970465 9.162640 20 C 3.979691 7.629878 9.467409 4.744955 6.048056 21 C 4.695275 8.721854 10.824962 6.069158 7.046586 22 C 6.069270 9.946360 11.620312 6.955165 7.955178 23 C 6.759254 10.210656 11.199098 6.757364 7.996138 24 C 6.292595 9.301351 9.893360 5.599360 7.131711 25 C 4.977816 7.982394 8.956721 4.461376 6.108600 26 C 5.260835 2.372492 3.623977 2.357390 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654776 28 C 7.588153 4.075574 1.343024 4.033113 4.670861 29 C 7.835310 3.614989 2.350868 4.945753 5.143245 30 C 6.922377 2.342254 3.607692 4.795954 4.705005 31 C 5.602074 1.352690 4.066142 3.684555 3.675215 32 H 7.998600 6.913359 6.802484 4.783938 3.123112 33 H 6.772251 3.405411 5.056422 4.298912 2.134920 34 H 4.097114 4.775388 5.736798 0.977292 3.239769 35 H 2.843510 2.286068 6.225145 3.355290 4.111252 36 H 2.447739 7.244370 10.599565 6.036986 6.843342 37 H 4.419134 8.734523 11.356831 6.573373 7.301538 38 H 6.765952 10.809643 12.669886 7.977487 8.806316 39 H 7.118200 9.739972 9.730027 5.786163 7.456065 40 H 4.921983 7.361019 7.945232 3.610268 5.606735 41 H 6.555322 4.510779 2.588762 2.249296 3.771408 42 H 8.869010 4.502745 2.595523 5.990102 6.112202 43 H 7.364060 2.554662 4.507654 5.765365 5.435049 44 H 4.146955 2.310668 6.149663 3.359328 2.072149 45 H 3.494189 3.840466 6.765644 2.719344 2.043445 46 H 4.204444 4.648766 5.471435 2.622218 5.176637 47 H 3.462231 4.386563 6.570007 3.939972 5.954552 48 H 4.608819 3.468106 4.877586 3.358019 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175993 11.265176 7.627346 0.000000 10 C 1.320821 1.357194 5.735705 9.952205 0.000000 11 C 2.201448 1.321481 5.662886 11.335461 2.085588 12 C 2.431634 3.599817 3.369517 10.035494 3.470106 13 C 3.293718 4.408994 2.965451 10.001893 4.286421 14 C 4.606332 5.891126 2.475607 10.044321 5.723871 15 C 5.734079 6.925268 3.169197 10.357343 6.776707 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028744 8.035909 2.305422 7.756032 7.344526 18 C 5.241278 7.365349 1.377538 6.858449 6.547148 19 C 8.243383 10.390227 6.482230 1.162473 9.104476 20 C 5.629718 7.866680 2.461138 5.389761 6.853439 21 C 6.546869 8.798564 3.730689 4.829849 7.727164 22 C 7.270031 9.520778 4.875023 3.508328 8.343050 23 C 7.189873 9.401007 5.085714 2.591209 8.169766 24 C 6.362991 8.532311 4.248309 3.508926 7.344365 25 C 5.530332 7.726326 2.867731 4.831034 6.645035 26 C 4.018424 4.363596 4.421631 11.335525 4.647811 27 C 4.390764 4.473064 5.177743 11.501339 4.770336 28 C 5.474875 5.047114 6.527004 12.814544 5.615808 29 C 6.166536 5.501615 7.202098 13.905513 6.288501 30 C 5.908080 5.408627 6.683597 13.778472 6.195523 31 C 4.902794 4.859098 5.358746 12.559741 5.424623 32 H 2.100200 2.150279 6.356475 9.657221 1.081898 33 H 3.230222 2.148906 6.155652 12.278842 3.145697 34 H 3.253205 5.037126 1.906145 8.155997 4.393935 35 H 5.082949 6.123603 3.320578 10.941044 6.138347 36 H 6.898647 8.925611 3.349417 7.712832 8.198736 37 H 6.919030 9.124600 4.072020 5.633688 8.123725 38 H 8.103380 10.335028 5.833625 3.490891 9.145177 39 H 6.619313 8.676055 4.888204 3.492346 7.480032 40 H 5.114883 7.205122 2.520738 5.645390 6.206169 41 H 4.182247 4.544543 4.920419 10.692761 4.576320 42 H 7.113815 6.226987 8.275437 14.906969 7.113158 43 H 6.704945 6.078257 7.445183 14.691915 6.964382 44 H 3.259527 3.955649 4.080150 10.965272 4.116267 45 H 2.520530 4.186045 2.760348 9.209031 3.749199 46 H 5.634724 6.959090 2.985594 9.629334 6.662571 47 H 6.634064 7.914748 3.468625 10.539992 7.738552 48 H 6.076989 6.932215 4.175833 11.318496 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379714 1.552344 0.000000 14 C 4.787470 2.541662 1.563890 0.000000 15 C 5.883096 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206925 4.782693 4.811654 3.912249 4.669282 18 C 6.669246 4.379714 4.263929 3.667475 4.342974 19 C 10.374119 8.959122 8.918853 8.913630 9.256479 20 C 7.385880 5.359532 5.276056 4.929758 5.473958 21 C 8.379162 6.405354 6.522897 6.142230 6.763210 22 C 9.258580 7.483825 7.588489 7.339790 7.878754 23 C 9.256349 7.670946 7.620080 7.537318 7.927661 24 C 8.367376 6.824717 6.587907 6.593401 6.867912 25 C 7.389772 5.626413 5.332740 5.231838 5.558187 26 C 3.299675 2.514487 1.523586 2.534743 2.994858 27 C 3.723691 3.582588 2.532686 3.619727 3.661336 28 C 4.385122 4.722757 3.806953 4.766762 4.653959 29 C 4.687402 5.081902 4.350867 5.121834 5.093159 30 C 4.351845 4.392866 3.848358 4.420316 4.634276 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211568 6.628143 7.627443 33 H 1.081163 2.855968 3.585252 4.860599 5.904200 34 H 4.396458 2.661602 1.921875 2.470295 3.062319 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125460 5.740529 5.870941 4.948539 5.668874 37 H 8.624997 6.561817 6.816887 6.309140 7.040346 38 H 10.098302 8.346852 8.551355 8.271070 8.857042 39 H 8.614443 7.279895 6.928122 7.069155 7.210637 40 H 6.836595 5.136288 4.614058 4.607213 4.787264 41 H 4.017967 3.823912 2.724596 3.859938 3.813279 42 H 5.519588 6.129901 5.434732 6.172666 6.057262 43 H 4.997298 5.073673 4.697669 5.095515 5.347455 44 H 2.719169 1.091206 2.188448 2.810283 4.221223 45 H 3.299679 1.091393 2.176355 2.732479 4.175699 46 H 6.068386 4.220115 2.782950 2.168384 1.092501 47 H 6.834456 4.707091 3.511155 2.170166 1.092915 48 H 5.862923 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451184 2.423804 25 C 4.158037 3.762392 2.485247 3.716611 1.401805 26 C 3.860726 6.240639 5.749269 10.281205 6.755867 27 C 4.868283 7.230037 6.544863 10.512411 7.360063 28 C 6.122625 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983916 8.545679 12.898015 9.538873 30 C 5.869155 8.214593 7.958940 12.719734 9.088216 31 C 4.527863 6.852913 6.606901 11.480081 7.760469 32 H 6.767801 7.946080 7.060193 8.903327 7.156333 33 H 5.721310 7.616532 7.214028 11.287441 8.078931 34 H 2.423585 4.171094 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796809 5.699571 36 H 3.489545 1.080631 2.215225 6.603773 2.939245 37 H 4.825951 2.737578 2.728298 4.581547 2.162637 38 H 6.862969 5.066164 4.646268 2.673935 3.406737 39 H 6.183319 5.881613 4.632053 2.674488 3.407296 40 H 3.779749 4.033559 2.685835 4.591098 2.151776 41 H 4.885063 7.125892 6.264944 9.746825 6.893309 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515007 8.776604 8.662074 13.615030 9.866121 44 H 3.376885 5.133320 5.001526 9.872626 6.121885 45 H 2.554101 3.920886 3.531993 8.118968 4.475607 46 H 2.763860 4.791775 4.182564 8.565566 5.078199 47 H 2.689351 4.480401 4.393027 9.430163 5.579015 48 H 3.434340 5.703703 5.399249 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030062 9.070270 9.022088 7.912746 6.702722 27 C 8.693434 9.600053 9.352072 8.129125 7.045203 28 C 10.076195 10.982965 10.710594 9.465824 8.406492 29 C 10.839137 11.845555 11.699428 10.509317 9.368636 30 C 10.323090 11.429525 11.446311 10.350870 9.121083 31 C 8.969725 10.100064 10.178343 9.135318 7.873666 32 H 7.939413 8.388160 8.110537 7.338949 6.830629 33 H 9.098653 10.063166 10.119270 9.214164 8.156392 34 H 5.101232 5.995535 5.840263 4.722339 3.528220 35 H 6.800797 8.069985 8.397441 7.540839 6.166303 36 H 2.928291 4.248912 5.272147 5.287044 4.290774 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084233 41 H 8.244307 9.036272 8.657042 7.382026 6.399429 42 H 11.916430 12.911799 12.736759 11.526073 10.407388 43 H 11.054638 12.213276 12.313022 11.263434 10.001011 44 H 7.088725 8.245813 8.555169 7.777010 6.541156 45 H 5.419271 6.517978 6.812324 6.091311 4.901653 46 H 6.433283 7.420269 7.299579 6.144515 4.914678 47 H 6.774047 7.930382 8.086416 7.124059 5.812620 48 H 7.826012 8.928279 8.927713 7.816121 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617323 5.600749 6.418606 7.181794 7.195470 33 H 3.147765 3.670805 4.079402 4.070073 3.593719 34 H 3.193343 3.609399 4.993900 5.875525 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100476 36 H 7.294827 8.306288 9.593964 10.024513 9.210505 37 H 8.335502 9.140108 10.509899 11.159221 10.518719 38 H 10.049691 10.625042 12.010164 12.843376 12.381238 39 H 8.134242 8.165518 9.447827 10.583789 10.567402 40 H 5.881461 6.107331 7.446163 8.457377 8.301843 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651472 4.732550 5.438110 5.221122 47 H 4.004043 4.723080 5.635240 5.956355 5.402241 48 H 2.662849 3.187450 3.923812 4.232232 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462599 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025305 4.971945 0.000000 35 H 2.829410 7.117599 4.766683 3.474742 0.000000 36 H 7.850813 8.751250 8.539604 5.213685 5.205115 37 H 9.141937 8.402613 9.278435 5.631294 6.814877 38 H 11.035715 9.148402 10.906026 7.020176 8.938938 39 H 9.429349 7.385144 9.487149 5.010258 8.078595 40 H 7.113840 6.458670 7.565410 2.740188 5.624263 41 H 3.368889 5.262740 4.234553 3.170631 4.520336 42 H 3.389604 7.961781 4.837051 6.929715 6.060441 43 H 2.135748 7.984903 4.096722 6.552637 4.572603 44 H 2.806356 5.153963 2.677134 3.641735 2.557118 45 H 4.104362 4.598878 3.786526 2.554964 3.024756 46 H 4.246110 7.405610 6.244728 2.639685 3.062175 47 H 4.424435 8.587072 6.821989 3.871227 2.512316 48 H 3.062600 7.870498 5.725130 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707959 2.456687 0.000000 39 H 6.301622 4.959074 4.305455 0.000000 40 H 4.763435 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801841 10.083028 7.316482 5.416417 42 H 11.087517 12.242351 13.914923 11.559027 9.475972 43 H 9.723342 11.167075 13.133760 11.532187 9.223507 44 H 6.023996 7.103773 9.055175 8.290374 6.096544 45 H 4.826040 5.525875 7.338690 6.660661 4.587074 46 H 5.803181 6.868337 8.444962 6.372332 4.036992 47 H 5.371103 6.958224 8.858564 7.544040 5.157570 48 H 6.700432 8.105756 9.917396 8.081614 5.697164 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490525 6.393286 6.056407 4.762144 4.403925 47 H 4.891522 6.870332 5.982149 4.904017 4.822614 48 H 3.550590 5.129140 4.542108 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614078887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000033 -0.000008 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000080 0.000000577 0.000000192 2 9 0.000000315 0.000001047 0.000000630 3 9 -0.000000309 0.000000515 -0.000000056 4 8 -0.000000096 0.000000014 -0.000000288 5 7 0.000000645 0.000000003 0.000000230 6 7 0.000000762 -0.000000548 0.000000487 7 7 0.000000715 -0.000000434 0.000000419 8 7 -0.000000311 0.000000094 -0.000000137 9 7 -0.000000454 -0.000002020 -0.000001117 10 6 0.000000798 -0.000000820 0.000000346 11 6 0.000000812 0.000000070 0.000000643 12 6 0.000000452 -0.000000000 0.000000348 13 6 0.000000109 0.000000432 0.000000147 14 6 -0.000000128 0.000000564 0.000000144 15 6 -0.000000515 0.000000748 -0.000000082 16 6 -0.000000000 0.000000352 -0.000000006 17 6 -0.000000027 0.000000214 -0.000000052 18 6 -0.000000134 -0.000000267 -0.000000014 19 6 -0.000000464 -0.000001677 -0.000001004 20 6 -0.000000208 -0.000000511 -0.000000327 21 6 -0.000000082 -0.000000733 -0.000000452 22 6 0.000000029 -0.000001157 -0.000000610 23 6 -0.000000412 -0.000001271 -0.000000717 24 6 -0.000000513 -0.000001130 -0.000000697 25 6 -0.000000349 -0.000000768 -0.000000489 26 6 0.000000045 0.000000549 0.000000236 27 6 -0.000000110 0.000000430 0.000000025 28 6 -0.000000190 0.000000611 0.000000214 29 6 0.000000009 0.000001002 0.000000327 30 6 0.000000155 0.000001123 0.000000494 31 6 0.000000108 0.000000927 0.000000502 32 1 0.000000887 -0.000001001 0.000000266 33 1 0.000000840 0.000000222 0.000000754 34 1 -0.000000226 -0.000000140 0.000000016 35 1 -0.000000013 0.000000894 0.000000319 36 1 0.000000006 0.000000103 0.000000052 37 1 0.000000034 -0.000000543 -0.000000184 38 1 -0.000000055 -0.000001241 -0.000000549 39 1 -0.000000602 -0.000001292 -0.000000896 40 1 -0.000000492 -0.000000618 -0.000000593 41 1 -0.000000257 0.000000174 -0.000000133 42 1 -0.000000037 0.000001139 0.000000415 43 1 0.000000237 0.000001397 0.000000721 44 1 0.000000574 0.000000437 0.000000534 45 1 0.000000448 0.000000047 0.000000400 46 1 -0.000000680 0.000000547 -0.000000301 47 1 -0.000000680 0.000000955 -0.000000130 48 1 -0.000000555 0.000000984 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000053 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= 4.87D-11 DEPred=-1.90D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00295 0.00324 0.00411 0.00662 Eigenvalues --- 0.00810 0.00961 0.01131 0.01409 0.01638 Eigenvalues --- 0.01808 0.01929 0.02050 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02252 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02499 0.02533 0.03254 0.04670 0.04691 Eigenvalues --- 0.04947 0.05138 0.05478 0.05553 0.05597 Eigenvalues --- 0.05822 0.05983 0.06753 0.06903 0.07373 Eigenvalues --- 0.07455 0.08570 0.08611 0.09845 0.12766 Eigenvalues --- 0.15084 0.15590 0.15795 0.15850 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16087 0.16174 0.16906 0.18386 Eigenvalues --- 0.19065 0.19424 0.20852 0.22018 0.22165 Eigenvalues --- 0.22410 0.22958 0.23277 0.23433 0.23990 Eigenvalues --- 0.24439 0.24660 0.24844 0.24942 0.25017 Eigenvalues --- 0.25144 0.25334 0.25819 0.26141 0.27332 Eigenvalues --- 0.27807 0.29564 0.29807 0.30661 0.31493 Eigenvalues --- 0.32893 0.33640 0.34454 0.34505 0.34542 Eigenvalues --- 0.34649 0.34692 0.34822 0.35338 0.35419 Eigenvalues --- 0.35427 0.35469 0.35493 0.35497 0.35666 Eigenvalues --- 0.35810 0.35966 0.36064 0.36722 0.36933 Eigenvalues --- 0.40292 0.40386 0.41090 0.41981 0.42456 Eigenvalues --- 0.43002 0.44589 0.45512 0.46043 0.46751 Eigenvalues --- 0.46876 0.46965 0.47590 0.47801 0.48095 Eigenvalues --- 0.48462 0.49179 0.49370 0.51045 0.51821 Eigenvalues --- 0.52595 0.53971 0.54409 0.56532 0.59632 Eigenvalues --- 0.63205 0.68258 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.31106457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80076719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 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D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.136311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976551 6.695304 2 9 0 -1.994933 10.815061 2.800228 3 9 0 2.386829 9.360412 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111857 11.203957 5.090587 6 7 0 2.122272 10.931489 5.941105 7 7 0 2.691553 12.622702 4.553000 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765475 4.212458 11.970507 10 6 0 3.042659 11.807040 5.579352 11 6 0 1.468289 12.209235 4.271960 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352872 8.342777 4.378975 15 6 0 -1.366030 7.118857 3.456109 16 6 0 -1.475978 7.894149 5.808420 17 6 0 -2.183957 7.277347 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980411 4.692536 11.260195 20 6 0 0.122899 6.437260 8.679397 21 6 0 -0.115364 6.360407 10.059266 22 6 0 0.815477 5.786778 10.908722 23 6 0 2.015184 5.282240 10.387342 24 6 0 2.268704 5.360251 9.011656 25 6 0 1.328083 5.933243 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665689 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999941 11.861965 6.080450 33 1 0 0.813878 12.605664 3.508086 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733954 7.069980 8.957256 37 1 0 -1.029248 6.767118 10.479604 38 1 0 0.623766 5.734288 11.974971 39 1 0 3.197101 4.969617 8.608940 40 1 0 1.518947 5.987352 7.104986 41 1 0 1.958264 8.675604 2.423279 42 1 0 0.459448 10.823635 -0.974776 43 1 0 -1.569419 11.481994 0.371147 44 1 0 -0.941495 11.084444 4.839074 45 1 0 -0.251445 10.109594 6.148627 46 1 0 -0.485080 6.498887 3.638101 47 1 0 -2.260437 6.516990 3.635708 48 1 0 -1.365578 7.427190 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879320 5.595374 2.844139 0.000000 6 N 5.930894 5.179772 6.185992 3.081552 1.348539 7 N 7.626721 5.320049 5.638811 4.495312 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683481 13.136332 9.004441 10.161498 10 C 7.211360 5.838226 6.160404 4.060329 2.081009 11 C 6.590724 4.012932 5.245931 3.808230 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712555 3.806261 5.595067 2.957218 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770318 4.068561 5.337433 19 C 8.183196 11.567644 12.237240 7.970466 9.162650 20 C 3.979691 7.629874 9.467412 4.744955 6.048057 21 C 4.695276 8.721832 10.824949 6.069140 7.046547 22 C 6.069271 9.946341 11.620302 6.955150 7.955147 23 C 6.759253 10.210653 11.199104 6.757365 7.996145 24 C 6.292592 9.301365 9.893382 5.599380 7.131758 25 C 4.977813 7.982410 8.956743 4.461400 6.108650 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033114 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704997 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998601 6.913347 6.802452 4.783941 3.123112 33 H 6.772225 3.405398 5.056464 4.298940 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239777 35 H 2.843510 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419137 8.734483 11.356803 6.573340 7.301464 38 H 6.765954 10.809614 12.669866 7.977463 8.806263 39 H 7.118197 9.739999 9.730064 5.786199 7.456142 40 H 4.921977 7.361051 7.945272 3.610320 5.606826 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435040 44 H 4.146932 2.310669 6.149664 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043446 46 H 4.204451 4.648769 5.471445 2.622217 5.176641 47 H 3.462243 4.386563 6.570013 3.939971 5.954553 48 H 4.608826 3.468110 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441952 6.430450 0.000000 9 N 9.176011 11.265208 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952236 0.000000 11 C 2.201448 1.321481 5.662895 11.335481 2.085588 12 C 2.431634 3.599816 3.369515 10.035492 3.470106 13 C 3.293712 4.409001 2.965450 10.001893 4.286421 14 C 4.606333 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169195 10.357340 6.776708 16 C 4.710673 6.426787 1.304369 8.888138 5.981745 17 C 6.028746 8.035900 2.305422 7.756029 7.344526 18 C 5.241284 7.365353 1.377538 6.858447 6.547157 19 C 8.243401 10.390256 6.482229 1.162473 9.104505 20 C 5.629727 7.866690 2.461138 5.389760 6.853453 21 C 6.546835 8.798527 3.730683 4.829849 7.727131 22 C 7.270005 9.520751 4.875019 3.508328 8.343026 23 C 7.189889 9.401031 5.085714 2.591209 8.169791 24 C 6.363051 8.532385 4.248312 3.508925 7.344440 25 C 5.530393 7.726397 2.867737 4.831033 6.645109 26 C 4.018409 4.363597 4.421632 11.335527 4.647800 27 C 4.390743 4.473070 5.177745 11.501343 4.770321 28 C 5.474850 5.047114 6.527006 12.814548 5.615788 29 C 6.166514 5.501607 7.202099 13.905517 6.288478 30 C 5.908063 5.408614 6.683597 13.778474 6.195503 31 C 4.902781 4.859088 5.358745 12.559742 5.424609 32 H 2.100201 2.150279 6.356492 9.657261 1.081898 33 H 3.230222 2.148906 6.155658 12.278860 3.145697 34 H 3.253208 5.037146 1.906146 8.155998 4.393947 35 H 5.082950 6.123599 3.320578 10.941044 6.138346 36 H 6.898648 8.925598 3.349417 7.712827 8.198734 37 H 6.918962 9.124519 4.072010 5.633689 8.123651 38 H 8.103330 10.334971 5.833620 3.490891 9.145125 39 H 6.619405 8.676171 4.888210 3.492345 7.480149 40 H 5.114989 7.205241 2.520748 5.645390 6.206290 41 H 4.182226 4.544557 4.920422 10.692766 4.576309 42 H 7.113791 6.226977 8.275439 14.906973 7.113133 43 H 6.704929 6.078240 7.445182 14.691916 6.964361 44 H 3.259530 3.955643 4.080142 10.965267 4.116266 45 H 2.520537 4.186044 2.760345 9.209025 3.749203 46 H 5.634720 6.959105 2.985591 9.629329 6.662575 47 H 6.634063 7.914755 3.468624 10.539989 7.738554 48 H 6.076981 6.932221 4.175831 11.318492 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669243 4.379704 4.263926 3.667474 4.342976 19 C 10.374137 8.959120 8.918853 8.913629 9.256476 20 C 7.385883 5.359524 5.276054 4.929758 5.473958 21 C 8.379121 6.405315 6.522876 6.142224 6.763217 22 C 9.258549 7.483793 7.588472 7.339785 7.878759 23 C 9.256363 7.670942 7.620079 7.537317 7.927658 24 C 8.367435 6.824743 6.587924 6.593406 6.867903 25 C 7.389830 5.626442 5.332760 5.231843 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661341 28 C 4.385135 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420316 4.634280 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396477 2.661601 1.921875 2.470295 3.062317 35 H 4.899377 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624916 6.561751 6.816850 6.309128 7.040357 38 H 10.098245 8.346803 8.551329 8.271062 8.857051 39 H 8.614538 7.279943 6.928154 7.069163 7.210623 40 H 6.836698 5.136349 4.614100 4.607223 4.787244 41 H 4.017990 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997289 5.073673 4.697669 5.095514 5.347459 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068403 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544864 10.512415 7.360064 28 C 6.122626 8.522814 7.897537 11.846705 8.739653 29 C 6.573670 8.983914 8.545678 12.898018 9.538874 30 C 5.869154 8.214589 7.958938 12.719735 9.088214 31 C 4.527861 6.852908 6.606898 11.480081 7.760467 32 H 6.767809 7.946086 7.060206 8.903365 7.156354 33 H 5.721306 7.616509 7.214020 11.287455 8.078930 34 H 2.423585 4.171092 3.155875 7.093497 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638030 10.050810 9.622253 13.915465 10.609270 43 H 6.515005 8.776598 8.662070 13.615031 9.866118 44 H 3.376874 5.133298 5.001511 9.872620 6.121872 45 H 2.554099 3.920871 3.531982 8.118962 4.475597 46 H 2.763860 4.791781 4.182565 8.565562 5.078199 47 H 2.689353 4.480413 4.393032 9.430160 5.579018 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022089 7.912764 6.702742 27 C 8.693418 9.600039 9.352075 8.129146 7.045225 28 C 10.076180 10.982952 10.710597 9.465844 8.406513 29 C 10.839120 11.845541 11.699430 10.509336 9.368656 30 C 10.323070 11.429509 11.446311 10.350887 9.121101 31 C 8.969704 10.100047 10.178343 9.135334 7.873684 32 H 7.939386 8.388141 8.110570 7.339034 6.830711 33 H 9.098609 10.063131 10.119280 9.214217 8.156444 34 H 5.101215 5.995522 5.840264 4.722357 3.528243 35 H 6.800790 8.069979 8.397441 7.540844 6.166309 36 H 2.928299 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657046 7.382049 6.399453 42 H 11.916413 12.911786 12.736762 11.526092 10.407408 43 H 11.054618 12.213259 12.313021 11.263450 10.001027 44 H 7.088682 8.245776 8.555161 7.777030 6.541179 45 H 5.419227 6.517941 6.812317 6.091333 4.901680 46 H 6.433291 7.420275 7.299576 6.144503 4.914664 47 H 6.774065 7.930396 8.086415 7.124042 5.812602 48 H 7.826016 8.928282 8.927710 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418578 7.181765 7.195446 33 H 3.147788 3.670842 4.079439 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210500 37 H 8.335467 9.140077 10.509868 11.159188 10.518684 38 H 10.049666 10.625019 12.010142 12.843351 12.381212 39 H 8.134274 8.165554 9.447863 10.583823 10.567434 40 H 5.881501 6.107374 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438118 5.221129 47 H 4.004046 4.723084 5.635246 5.956359 5.402243 48 H 2.662851 3.187453 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025315 4.971966 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850807 8.751255 8.539576 5.213683 5.205115 37 H 9.141900 8.402544 9.278351 5.631264 6.814862 38 H 11.035688 9.148353 10.905966 7.020155 8.938929 39 H 9.429379 7.385274 9.487238 5.010289 8.078604 40 H 7.113875 6.458799 7.565505 2.740240 5.624274 41 H 3.368889 5.262721 4.234595 3.170633 4.520337 42 H 3.389604 7.961748 4.837075 6.929716 6.060440 43 H 2.135748 7.984879 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677121 3.641732 2.557114 45 H 4.104364 4.598883 3.786520 2.554961 3.024762 46 H 4.246115 7.405612 6.244752 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870491 5.725148 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801813 10.083008 7.316520 5.416464 42 H 11.087516 12.242319 13.914899 11.559062 9.476008 43 H 9.723336 11.167038 13.133732 11.532216 9.223540 44 H 6.023972 7.103701 9.055122 8.290415 6.096596 45 H 4.826023 5.525802 7.338637 6.660705 4.587134 46 H 5.803188 6.868350 8.444973 6.372313 4.036965 47 H 5.371116 6.958254 8.858587 7.544013 5.157533 48 H 6.700439 8.105763 9.917402 8.081602 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393295 6.056413 4.762141 4.403923 47 H 4.891527 6.870337 5.982151 4.904012 4.822616 48 H 3.550592 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612574911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000036 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3519 3349. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2352 1315. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000026 0.000000555 0.000000287 2 9 0.000000344 0.000001044 0.000000612 3 9 -0.000000262 0.000000475 -0.000000068 4 8 -0.000000087 -0.000000040 -0.000000060 5 7 0.000000681 -0.000000312 0.000000695 6 7 0.000000370 -0.000000322 -0.000000005 7 7 0.000001326 -0.000000256 0.000000544 8 7 -0.000000197 0.000000008 -0.000000240 9 7 -0.000000437 -0.000002034 -0.000001101 10 6 0.000000777 -0.000000758 0.000000401 11 6 0.000000531 -0.000000362 0.000000634 12 6 0.000000584 0.000000323 0.000000380 13 6 -0.000000007 0.000000425 0.000000131 14 6 -0.000000198 0.000000529 0.000000081 15 6 -0.000000539 0.000000842 -0.000000082 16 6 -0.000000026 0.000000351 0.000000225 17 6 -0.000000173 0.000000152 0.000000034 18 6 -0.000000119 -0.000000006 -0.000000348 19 6 -0.000000555 -0.000001594 -0.000001084 20 6 -0.000000192 -0.000000562 -0.000000399 21 6 -0.000000121 -0.000000741 -0.000000225 22 6 -0.000000101 -0.000001179 -0.000000566 23 6 -0.000000206 -0.000001388 -0.000000666 24 6 -0.000000423 -0.000001106 -0.000000616 25 6 -0.000000346 -0.000000723 -0.000000638 26 6 -0.000000004 0.000000553 0.000000222 27 6 -0.000000168 0.000000413 0.000000117 28 6 -0.000000201 0.000000674 0.000000106 29 6 -0.000000018 0.000000980 0.000000357 30 6 0.000000119 0.000001112 0.000000606 31 6 0.000000166 0.000000909 0.000000437 32 1 0.000000891 -0.000000989 0.000000256 33 1 0.000000785 0.000000313 0.000000603 34 1 -0.000000099 -0.000000150 -0.000000133 35 1 -0.000000010 0.000000859 0.000000323 36 1 -0.000000065 0.000000107 0.000000016 37 1 0.000000016 -0.000000622 -0.000000198 38 1 -0.000000113 -0.000001276 -0.000000562 39 1 -0.000000581 -0.000001230 -0.000000934 40 1 -0.000000451 -0.000000554 -0.000000562 41 1 -0.000000244 0.000000145 -0.000000118 42 1 -0.000000040 0.000001143 0.000000402 43 1 0.000000256 0.000001393 0.000000708 44 1 0.000000573 0.000000415 0.000000627 45 1 0.000000456 0.000000020 0.000000272 46 1 -0.000000658 0.000000534 -0.000000289 47 1 -0.000000655 0.000000967 -0.000000128 48 1 -0.000000553 0.000000964 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000070 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= -3.41D-11 DEPred=-2.14D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00305 0.00324 0.00416 0.00685 Eigenvalues --- 0.00806 0.00953 0.01116 0.01415 0.01638 Eigenvalues --- 0.01808 0.01929 0.02048 0.02076 0.02080 Eigenvalues --- 0.02139 0.02149 0.02180 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02252 0.02262 0.02274 0.02297 0.02419 Eigenvalues --- 0.02499 0.02532 0.03249 0.04664 0.04692 Eigenvalues --- 0.04887 0.05132 0.05478 0.05555 0.05593 Eigenvalues --- 0.05797 0.05961 0.06755 0.06893 0.07359 Eigenvalues --- 0.07468 0.08560 0.08614 0.09823 0.12777 Eigenvalues --- 0.15143 0.15600 0.15777 0.15836 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16087 0.16177 0.16936 0.18261 Eigenvalues --- 0.19044 0.19409 0.20862 0.21973 0.22042 Eigenvalues --- 0.22362 0.22958 0.23276 0.23425 0.23994 Eigenvalues --- 0.24426 0.24657 0.24844 0.24942 0.25016 Eigenvalues --- 0.25144 0.25337 0.25821 0.26115 0.27390 Eigenvalues --- 0.27819 0.29569 0.29824 0.30702 0.31503 Eigenvalues --- 0.32899 0.33643 0.34446 0.34503 0.34534 Eigenvalues --- 0.34616 0.34692 0.34821 0.35337 0.35419 Eigenvalues --- 0.35425 0.35470 0.35492 0.35497 0.35666 Eigenvalues --- 0.35806 0.35966 0.36058 0.36724 0.36928 Eigenvalues --- 0.40273 0.40387 0.41038 0.41974 0.42457 Eigenvalues --- 0.43004 0.44569 0.45513 0.46003 0.46746 Eigenvalues --- 0.46887 0.46969 0.47595 0.47802 0.48095 Eigenvalues --- 0.48471 0.49169 0.49377 0.50961 0.51790 Eigenvalues --- 0.52549 0.53966 0.54380 0.56551 0.59636 Eigenvalues --- 0.63311 0.68236 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.61133649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77613255D-03 Quartic linear search produced a step of -0.19372. Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 -0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 -0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 -0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 -0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 -0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 -0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 -0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 -0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 -0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 -0.00000 0.00000 0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 -0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 -0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 -0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 -0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 -0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 -0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 -0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 -0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 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2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 -0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 -0.00000 0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 -0.00000 0.00000 0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 -0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 -0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 -0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 -0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 -0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 -0.00000 0.00000 -0.00000 2.14728 A84 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 -0.00000 -0.00001 -0.00001 3.11755 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 -0.00000 0.00000 0.00000 -3.11302 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00000 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 -0.00000 -0.00000 -0.00000 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0.01364 0.00000 -0.00000 0.00000 0.00000 0.01364 D29 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D30 0.92729 -0.00000 -0.00000 0.00000 -0.00000 0.92729 D31 3.04347 -0.00000 -0.00000 0.00000 -0.00000 3.04347 D32 -1.12613 -0.00000 -0.00000 0.00000 -0.00000 -1.12613 D33 3.05567 -0.00000 -0.00000 0.00000 -0.00000 3.05567 D34 -1.11134 -0.00000 -0.00000 0.00000 -0.00000 -1.11134 D35 1.00224 -0.00000 -0.00000 0.00000 -0.00000 1.00224 D36 -1.13918 -0.00000 -0.00000 -0.00000 -0.00000 -1.13918 D37 0.97700 0.00000 -0.00000 0.00000 -0.00000 0.97700 D38 3.09058 -0.00000 -0.00000 0.00000 -0.00000 3.09058 D39 -1.05418 0.00000 -0.00000 -0.00000 -0.00000 -1.05419 D40 1.07412 -0.00000 -0.00000 -0.00000 -0.00000 1.07412 D41 3.13849 0.00000 -0.00000 -0.00000 -0.00000 3.13849 D42 3.11861 -0.00000 -0.00000 -0.00000 -0.00000 3.11861 D43 -1.03627 -0.00000 -0.00000 -0.00000 -0.00000 -1.03627 D44 1.02811 0.00000 -0.00000 -0.00000 -0.00000 1.02810 D45 1.01244 -0.00000 -0.00000 -0.00000 -0.00000 1.01244 D46 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-0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 -0.00000 -0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 -0.00000 -0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 -0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 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=-7.022281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976527 6.695297 2 9 0 -1.994930 10.815070 2.800233 3 9 0 2.386822 9.360405 -0.036206 4 8 0 1.081049 8.426426 4.479427 5 7 0 1.111864 11.203953 5.090589 6 7 0 2.122279 10.931478 5.941105 7 7 0 2.691567 12.622688 4.553000 8 7 0 -0.489685 7.380881 6.490440 9 7 0 3.765483 4.212484 11.970512 10 6 0 3.042671 11.807025 5.579351 11 6 0 1.468301 12.209229 4.271961 12 6 0 -0.110362 10.433909 5.116129 13 6 0 -0.055273 9.193679 4.184161 14 6 0 -1.352876 8.342781 4.378977 15 6 0 -1.366038 7.118864 3.456106 16 6 0 -1.475982 7.894149 5.808419 17 6 0 -2.183966 7.277321 8.050459 18 6 0 -0.864676 7.031815 7.769168 19 6 0 2.980417 4.692556 11.260198 20 6 0 0.122897 6.437260 8.679395 21 6 0 -0.115370 6.360401 10.059263 22 6 0 0.815473 5.786777 10.908721 23 6 0 2.015188 5.282253 10.387344 24 6 0 2.268712 5.360271 9.011659 25 6 0 1.328088 5.933256 8.170917 26 6 0 0.068881 9.646686 2.734787 27 6 0 1.185279 9.289558 1.978183 28 6 0 1.299770 9.720091 0.665689 29 6 0 0.335905 10.505879 0.054371 30 6 0 -0.782583 10.869142 0.796874 31 6 0 -0.895170 10.438617 2.108436 32 1 0 3.999953 11.861943 6.080447 33 1 0 0.813891 12.605661 3.508088 34 1 0 0.898238 7.980063 5.329392 35 1 0 -2.211524 8.977200 4.142404 36 1 0 -2.733966 7.069940 8.957242 37 1 0 -1.029259 6.767102 10.479599 38 1 0 0.623759 5.734282 11.974969 39 1 0 3.197114 4.969647 8.608946 40 1 0 1.518956 5.987370 7.104988 41 1 0 1.958258 8.675599 2.423278 42 1 0 0.459445 10.823636 -0.974775 43 1 0 -1.569418 11.482001 0.371151 44 1 0 -0.941489 11.084448 4.839077 45 1 0 -0.251442 10.109596 6.148629 46 1 0 -0.485089 6.498891 3.638096 47 1 0 -2.260446 6.516998 3.635705 48 1 0 -1.365586 7.427200 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916187 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634529 4.241103 4.792526 0.000000 5 N 5.441325 3.879321 5.595375 2.844138 0.000000 6 N 5.930914 5.179771 6.185992 3.081550 1.348539 7 N 7.626744 5.320050 5.638810 4.495308 2.190268 8 N 2.553706 5.260898 7.402022 2.757634 4.374976 9 N 9.342828 12.683474 13.136327 9.004435 10.161480 10 C 7.211381 5.838227 6.160403 4.060325 2.081009 11 C 6.590747 4.012933 5.245931 3.808228 1.344537 12 C 4.083936 3.010026 5.825367 2.419677 1.444803 13 C 4.031229 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842868 15 C 3.712544 3.806259 5.595062 2.957218 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262280 17 C 1.713058 6.333741 9.519743 4.973232 5.919608 18 C 2.540648 6.346716 8.770316 4.068560 5.337436 19 C 8.183196 11.567639 12.237235 7.970461 9.162634 20 C 3.979691 7.629873 9.467409 4.744952 6.048053 21 C 4.695276 8.721832 10.824948 6.069140 7.046547 22 C 6.069271 9.946339 11.620300 6.955149 7.955142 23 C 6.759252 10.210649 11.199099 6.757361 7.996132 24 C 6.292592 9.301359 9.893376 5.599373 7.131739 25 C 4.977813 7.982406 8.956737 4.461393 6.108635 26 C 5.260837 2.372492 3.623977 2.357390 3.010431 27 C 6.418395 3.621696 2.346591 2.648033 3.654773 28 C 7.588155 4.075574 1.343024 4.033113 4.670856 29 C 7.835312 3.614989 2.350868 4.945754 5.143239 30 C 6.922379 2.342254 3.607692 4.795954 4.704998 31 C 5.602076 1.352690 4.066142 3.684555 3.675209 32 H 7.998622 6.913347 6.802450 4.783936 3.123112 33 H 6.772248 3.405400 5.056464 4.298939 2.134920 34 H 4.097117 4.775388 5.736800 0.977293 3.239773 35 H 2.843513 2.286067 6.225144 3.355290 4.111252 36 H 2.447741 7.244373 10.599567 6.036988 6.843352 37 H 4.419136 8.734485 11.356804 6.573342 7.301471 38 H 6.765953 10.809613 12.669866 7.977463 8.806261 39 H 7.118197 9.739991 9.730055 5.786189 7.456116 40 H 4.921978 7.361046 7.945264 3.610309 5.606805 41 H 6.555325 4.510779 2.588762 2.249295 3.771406 42 H 8.869011 4.502745 2.595523 5.990102 6.112195 43 H 7.364061 2.554662 4.507654 5.765366 5.435041 44 H 4.146957 2.310669 6.149665 3.359328 2.072148 45 H 3.494203 3.840469 6.765642 2.719343 2.043445 46 H 4.204439 4.648767 5.471438 2.622216 5.176639 47 H 3.462225 4.386563 6.570007 3.939970 5.954553 48 H 4.608817 3.468107 4.877585 3.358015 5.253491 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430442 0.000000 9 N 9.175988 11.265181 7.627345 0.000000 10 C 1.320821 1.357194 5.735710 9.952208 0.000000 11 C 2.201448 1.321481 5.662888 11.335460 2.085588 12 C 2.431634 3.599816 3.369510 10.035480 3.470106 13 C 3.293710 4.408999 2.965447 10.001887 4.286418 14 C 4.606332 5.891129 2.475606 10.044320 5.723872 15 C 5.734073 6.925273 3.169200 10.357348 6.776705 16 C 4.710675 6.426790 1.304369 8.888138 5.981747 17 C 6.028763 8.035919 2.305422 7.756029 7.344543 18 C 5.241287 7.365355 1.377538 6.858447 6.547158 19 C 8.243380 10.390233 6.482229 1.162473 9.104480 20 C 5.629721 7.866684 2.461138 5.389760 6.853446 21 C 6.546835 8.798527 3.730683 4.829848 7.727131 22 C 7.270000 9.520745 4.875019 3.508327 8.343019 23 C 7.189871 9.401013 5.085714 2.591209 8.169771 24 C 6.363025 8.532359 4.248313 3.508925 7.344411 25 C 5.530373 7.726377 2.867738 4.831033 6.645086 26 C 4.018408 4.363596 4.421629 11.335521 4.647799 27 C 4.390742 4.473068 5.177742 11.501338 4.770319 28 C 5.474850 5.047113 6.527004 12.814542 5.615787 29 C 6.166514 5.501607 7.202096 13.905511 6.288478 30 C 5.908063 5.408615 6.683595 13.778468 6.195504 31 C 4.902780 4.859089 5.358743 12.559736 5.424609 32 H 2.100201 2.150279 6.356482 9.657229 1.081898 33 H 3.230222 2.148906 6.155653 12.278841 3.145697 34 H 3.253201 5.037140 1.906143 8.155993 4.393940 35 H 5.082950 6.123600 3.320578 10.941042 6.138346 36 H 6.898672 8.925624 3.349417 7.712827 8.198759 37 H 6.918970 9.124528 4.072009 5.633689 8.123661 38 H 8.103329 10.334970 5.833619 3.490891 9.145123 39 H 6.619371 8.676134 4.888211 3.492344 7.480109 40 H 5.114961 7.205214 2.520750 5.645390 6.206259 41 H 4.182224 4.544554 4.920419 10.692760 4.576306 42 H 7.113792 6.226978 8.275436 14.906967 7.113134 43 H 6.704930 6.078241 7.445180 14.691910 6.964363 44 H 3.259530 3.955644 4.080139 10.965256 4.116267 45 H 2.520537 4.186045 2.760340 9.209014 3.749203 46 H 5.634717 6.959100 2.985598 9.629339 6.662570 47 H 6.634062 7.914753 3.468631 10.540001 7.738552 48 H 6.076978 6.932217 4.175835 11.318500 6.976716 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552344 0.000000 14 C 4.787474 2.541663 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445128 2.965563 2.519010 1.503241 2.479220 17 C 7.206928 4.782695 4.811655 3.912250 4.669282 18 C 6.669246 4.379708 4.263926 3.667474 4.342976 19 C 10.374118 8.959109 8.918847 8.913629 9.256484 20 C 7.385879 5.359522 5.276052 4.929758 5.473962 21 C 8.379121 6.405316 6.522876 6.142224 6.763218 22 C 9.258544 7.483790 7.588471 7.339785 7.878763 23 C 9.256348 7.670933 7.620075 7.537317 7.927665 24 C 8.367414 6.824730 6.587918 6.593406 6.867912 25 C 7.389814 5.626433 5.332755 5.231844 5.558185 26 C 3.299683 2.514486 1.523586 2.534743 2.994859 27 C 3.723707 3.582587 2.532686 3.619728 3.661337 28 C 4.385135 4.722756 3.806953 4.766762 4.653960 29 C 4.687407 5.081902 4.350867 5.121834 5.093160 30 C 4.351843 4.392866 3.848359 4.420316 4.634277 31 C 3.660861 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211563 6.628143 7.627439 33 H 1.081163 2.855967 3.585267 4.860604 5.904213 34 H 4.396473 2.661600 1.921875 2.470297 3.062321 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125465 5.740534 5.870943 4.948540 5.668872 37 H 8.624924 6.561757 6.816852 6.309127 7.040356 38 H 10.098244 8.346803 8.551328 8.271062 8.857053 39 H 8.614509 7.279926 6.928145 7.069164 7.210634 40 H 6.836676 5.136336 4.614092 4.607224 4.787255 41 H 4.017988 3.823911 2.724596 3.859939 3.813279 42 H 5.519592 6.129901 5.434732 6.172666 6.057263 43 H 4.997291 5.073673 4.697669 5.095514 5.347455 44 H 2.719162 1.091206 2.188447 2.810279 4.221221 45 H 3.299675 1.091393 2.176355 2.732482 4.175701 46 H 6.068399 4.220114 2.782950 2.168384 1.092501 47 H 6.834461 4.707091 3.511155 2.170166 1.092915 48 H 5.862930 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485247 3.716610 1.401805 26 C 3.860726 6.240640 5.749267 10.281201 6.755864 27 C 4.868284 7.230038 6.544863 10.512409 7.360061 28 C 6.122625 8.522815 7.897536 11.846700 8.739651 29 C 6.573670 8.983916 8.545677 12.898013 9.538871 30 C 5.869154 8.214593 7.958938 12.719730 9.088212 31 C 4.527862 6.852913 6.606899 11.480076 7.760465 32 H 6.767810 7.946103 7.060207 8.903336 7.156345 33 H 5.721310 7.616527 7.214024 11.287439 8.078927 34 H 2.423586 4.171095 3.155875 7.093492 3.768808 35 H 2.118874 4.261835 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825942 2.737589 2.728296 4.581548 2.162636 38 H 6.862964 5.066169 4.646267 2.673935 3.406736 39 H 6.183324 5.881606 4.632052 2.674487 3.407296 40 H 3.779755 4.033549 2.685834 4.591098 2.151776 41 H 4.885064 7.125894 6.264944 9.746825 6.893309 42 H 7.638030 10.050812 9.622252 13.915459 10.609268 43 H 6.515006 8.776604 8.662071 13.615025 9.866117 44 H 3.376879 5.133316 5.001516 9.872610 6.121872 45 H 2.554104 3.920891 3.531987 8.118951 4.475595 46 H 2.763859 4.791772 4.182565 8.565572 5.078202 47 H 2.689352 4.480401 4.393031 9.430171 5.579022 48 H 3.434340 5.703703 5.399250 10.233847 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070253 9.022085 7.912758 6.702736 27 C 8.693418 9.600038 9.352070 8.129139 7.045219 28 C 10.076179 10.982950 10.710593 9.465838 8.406507 29 C 10.839119 11.845539 11.699426 10.509330 9.368651 30 C 10.323070 11.429508 11.446307 10.350881 9.121097 31 C 8.969704 10.100045 10.178339 9.135329 7.873679 32 H 7.939385 8.388133 8.110547 7.339001 6.830685 33 H 9.098610 10.063128 10.119267 9.214199 8.156431 34 H 5.101214 5.995520 5.840259 4.722351 3.528236 35 H 6.800789 8.069978 8.397440 7.540844 6.166309 36 H 2.928301 4.248917 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036259 8.657042 7.382042 6.399446 42 H 11.916412 12.911784 12.736758 11.526086 10.407403 43 H 11.054618 12.213257 12.313017 11.263445 10.001023 44 H 7.088684 8.245774 8.555154 7.777019 6.541170 45 H 5.419229 6.517939 6.812308 6.091321 4.901671 46 H 6.433293 7.420279 7.299584 6.144514 4.914673 47 H 6.774067 7.930401 8.086424 7.124055 5.812613 48 H 7.826018 8.928285 8.927717 7.816121 6.534653 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617306 5.600725 6.418576 7.181765 7.195446 33 H 3.147788 3.670842 4.079440 4.070100 3.593732 34 H 3.193343 3.609400 4.993902 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294829 8.306290 9.593966 10.024514 9.210507 37 H 8.335469 9.140079 10.509869 11.159189 10.518685 38 H 10.049665 10.625019 12.010141 12.843351 12.381211 39 H 8.134266 8.165545 9.447855 10.583814 10.567426 40 H 5.881494 6.107366 7.446195 8.457407 8.301872 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321365 3.651474 4.732553 5.438112 5.221124 47 H 4.004044 4.723081 5.635241 5.956354 5.402240 48 H 2.662848 3.187449 3.923812 4.232232 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025307 4.971964 0.000000 35 H 2.829409 7.117598 4.766679 3.474744 0.000000 36 H 7.850815 8.751280 8.539600 5.213686 5.205118 37 H 9.141902 8.402554 9.278359 5.631265 6.814861 38 H 11.035687 9.148350 10.905965 7.020155 8.938928 39 H 9.429371 7.385228 9.487213 5.010280 8.078604 40 H 7.113869 6.458765 7.565487 2.740230 5.624275 41 H 3.368889 5.262717 4.234594 3.170633 4.520336 42 H 3.389604 7.961748 4.837077 6.929716 6.060439 43 H 2.135748 7.984880 4.096724 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641731 2.557115 45 H 4.104364 4.598883 3.786520 2.554960 3.024762 46 H 4.246112 7.405606 6.244749 2.639686 3.062175 47 H 4.424435 8.587071 6.821998 3.871229 2.512315 48 H 3.062600 7.870487 5.725146 3.737174 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305495 0.000000 38 H 4.707970 2.456689 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202914 8.801814 10.083007 7.316510 5.416453 42 H 11.087519 12.242320 13.914899 11.559053 9.476001 43 H 9.723344 11.167040 13.133732 11.532209 9.223534 44 H 6.023996 7.103708 9.055122 8.290400 6.096585 45 H 4.826048 5.525809 7.338637 6.660688 4.587121 46 H 5.803177 6.868349 8.444977 6.372327 4.036978 47 H 5.371101 6.958251 8.858590 7.544029 5.157549 48 H 6.700431 8.105762 9.917404 8.081613 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562605 7.194311 6.082747 1.772407 0.000000 46 H 3.490527 6.393289 6.056409 4.762141 4.403925 47 H 4.891523 6.870332 5.982148 4.904013 4.822618 48 H 3.550589 5.129141 4.542109 4.412098 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613518646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000011 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000012 0.000000571 0.000000161 2 9 0.000000289 0.000001055 0.000000647 3 9 -0.000000332 0.000000516 -0.000000024 4 8 -0.000000076 -0.000000001 -0.000000098 5 7 0.000000575 0.000000073 0.000000310 6 7 0.000000777 -0.000000621 0.000000479 7 7 0.000000694 -0.000000519 0.000000565 8 7 -0.000000258 -0.000000052 -0.000000152 9 7 -0.000000459 -0.000002020 -0.000001115 10 6 0.000000842 -0.000000611 0.000000304 11 6 0.000000970 0.000000030 0.000000428 12 6 0.000000331 0.000000043 0.000000355 13 6 -0.000000014 0.000000298 0.000000116 14 6 -0.000000093 0.000000659 0.000000160 15 6 -0.000000540 0.000000740 -0.000000104 16 6 -0.000000093 0.000000380 -0.000000048 17 6 0.000000021 0.000000222 0.000000047 18 6 -0.000000159 -0.000000219 -0.000000013 19 6 -0.000000326 -0.000001753 -0.000000873 20 6 -0.000000218 -0.000000505 -0.000000360 21 6 -0.000000132 -0.000000818 -0.000000420 22 6 -0.000000205 -0.000001054 -0.000000561 23 6 -0.000000338 -0.000001306 -0.000000781 24 6 -0.000000468 -0.000001132 -0.000000796 25 6 -0.000000364 -0.000000626 -0.000000511 26 6 0.000000033 0.000000562 0.000000247 27 6 -0.000000120 0.000000421 0.000000027 28 6 -0.000000144 0.000000618 0.000000154 29 6 -0.000000009 0.000000985 0.000000357 30 6 0.000000155 0.000001124 0.000000482 31 6 0.000000146 0.000000927 0.000000500 32 1 0.000000852 -0.000001020 0.000000265 33 1 0.000000836 0.000000207 0.000000752 34 1 -0.000000163 -0.000000083 -0.000000164 35 1 -0.000000008 0.000000890 0.000000338 36 1 -0.000000010 0.000000151 0.000000028 37 1 0.000000040 -0.000000573 -0.000000184 38 1 -0.000000065 -0.000001246 -0.000000518 39 1 -0.000000575 -0.000001296 -0.000000923 40 1 -0.000000473 -0.000000619 -0.000000591 41 1 -0.000000242 0.000000165 -0.000000132 42 1 -0.000000040 0.000001142 0.000000416 43 1 0.000000243 0.000001393 0.000000719 44 1 0.000000583 0.000000473 0.000000578 45 1 0.000000449 -0.000000056 0.000000386 46 1 -0.000000676 0.000000538 -0.000000302 47 1 -0.000000666 0.000000969 -0.000000114 48 1 -0.000000559 0.000000979 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000043 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= -1.36D-12 DEPred=-7.02D-12 R= 1.94D-01 Trust test= 1.94D-01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00184 0.00296 0.00323 0.00410 0.00669 Eigenvalues --- 0.00809 0.00961 0.01128 0.01410 0.01640 Eigenvalues --- 0.01808 0.01929 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02275 0.02297 0.02423 Eigenvalues --- 0.02499 0.02533 0.03261 0.04673 0.04691 Eigenvalues --- 0.04945 0.05132 0.05478 0.05551 0.05596 Eigenvalues --- 0.05808 0.05976 0.06752 0.06904 0.07379 Eigenvalues --- 0.07456 0.08572 0.08613 0.09839 0.12764 Eigenvalues --- 0.15061 0.15602 0.15786 0.15852 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16086 0.16174 0.16906 0.18378 Eigenvalues --- 0.19061 0.19417 0.20833 0.22016 0.22170 Eigenvalues --- 0.22400 0.22964 0.23274 0.23437 0.23986 Eigenvalues --- 0.24465 0.24656 0.24847 0.24942 0.25014 Eigenvalues --- 0.25150 0.25340 0.25823 0.26126 0.27329 Eigenvalues --- 0.27810 0.29571 0.29814 0.30667 0.31503 Eigenvalues --- 0.32905 0.33621 0.34461 0.34506 0.34553 Eigenvalues --- 0.34687 0.34712 0.34846 0.35338 0.35419 Eigenvalues --- 0.35427 0.35467 0.35493 0.35497 0.35666 Eigenvalues --- 0.35811 0.35966 0.36080 0.36758 0.36957 Eigenvalues --- 0.40300 0.40396 0.41061 0.41977 0.42455 Eigenvalues --- 0.43004 0.44577 0.45511 0.46023 0.46769 Eigenvalues --- 0.46860 0.46965 0.47586 0.47797 0.48095 Eigenvalues --- 0.48447 0.49127 0.49372 0.51085 0.51732 Eigenvalues --- 0.52575 0.53962 0.54395 0.56510 0.59633 Eigenvalues --- 0.63249 0.68419 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.50771927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83783140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 -0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11302 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82540 0.00000 0.00000 0.00001 0.00001 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000013 0.000004 NO Predicted change in Energy=-5.745764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976558 6.695308 2 9 0 -1.994934 10.815060 2.800225 3 9 0 2.386829 9.360407 -0.036204 4 8 0 1.081052 8.426431 4.479428 5 7 0 1.111857 11.203959 5.090586 6 7 0 2.122270 10.931492 5.941107 7 7 0 2.691557 12.622699 4.552999 8 7 0 -0.489684 7.380877 6.490440 9 7 0 3.765475 4.212452 11.970504 10 6 0 3.042659 11.807042 5.579355 11 6 0 1.468294 12.209234 4.271956 12 6 0 -0.110366 10.433911 5.116125 13 6 0 -0.055272 9.193680 4.184159 14 6 0 -1.352872 8.342779 4.378977 15 6 0 -1.366032 7.118859 3.456111 16 6 0 -1.475978 7.894153 5.808422 17 6 0 -2.183956 7.277352 8.050471 18 6 0 -0.864672 7.031825 7.769173 19 6 0 2.980411 4.692532 11.260192 20 6 0 0.122899 6.437261 8.679397 21 6 0 -0.115369 6.360395 10.059265 22 6 0 0.815472 5.786764 10.908719 23 6 0 2.015185 5.282238 10.387340 24 6 0 2.268709 5.360262 9.011656 25 6 0 1.328088 5.933255 8.170917 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185283 9.289560 1.978184 28 6 0 1.299774 9.720091 0.665689 29 6 0 0.335906 10.505873 0.054368 30 6 0 -0.782584 10.869133 0.796869 31 6 0 -0.895171 10.438610 2.108431 32 1 0 3.999939 11.861967 6.080455 33 1 0 0.813885 12.605660 3.508079 34 1 0 0.898240 7.980066 5.329393 35 1 0 -2.211522 8.977195 4.142402 36 1 0 -2.733953 7.069988 8.957259 37 1 0 -1.029257 6.767096 10.479603 38 1 0 0.623757 5.734264 11.974968 39 1 0 3.197110 4.969636 8.608941 40 1 0 1.518956 5.987373 7.104988 41 1 0 1.958264 8.675604 2.423281 42 1 0 0.459447 10.823628 -0.974779 43 1 0 -1.569420 11.481988 0.371143 44 1 0 -0.941495 11.084447 4.839070 45 1 0 -0.251447 10.109599 6.148626 46 1 0 -0.485081 6.498888 3.638104 47 1 0 -2.260438 6.516992 3.635712 48 1 0 -1.365580 7.427191 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441301 3.879323 5.595374 2.844138 0.000000 6 N 5.930890 5.179774 6.185997 3.081553 1.348539 7 N 7.626719 5.320053 5.638811 4.495309 2.190268 8 N 2.553705 5.260901 7.402024 2.757637 4.374984 9 N 9.342828 12.683483 13.136329 9.004441 10.161502 10 C 7.211356 5.838230 6.160409 4.060329 2.081009 11 C 6.590724 4.012936 5.245928 3.808227 1.344537 12 C 4.083914 3.010027 5.825366 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712556 3.806259 5.595067 2.957218 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973228 5.919590 18 C 2.540648 6.346716 8.770317 4.068561 5.337434 19 C 8.183196 11.567647 12.237237 7.970466 9.162654 20 C 3.979691 7.629875 9.467411 4.744955 6.048059 21 C 4.695276 8.721838 10.824951 6.069144 7.046557 22 C 6.069271 9.946347 11.620303 6.955154 7.955157 23 C 6.759253 10.210655 11.199101 6.757365 7.996149 24 C 6.292592 9.301363 9.893376 5.599376 7.131753 25 C 4.977814 7.982407 8.956737 4.461395 6.108643 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670856 29 C 7.835308 3.614989 2.350868 4.945754 5.143240 30 C 6.922372 2.342254 3.607692 4.795954 4.705000 31 C 5.602068 1.352690 4.066142 3.684555 3.675210 32 H 7.998596 6.913350 6.802458 4.783941 3.123112 33 H 6.772226 3.405403 5.056457 4.298936 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239776 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419136 8.734494 11.356809 6.573347 7.301481 38 H 6.765953 10.809622 12.669870 7.977468 8.806278 39 H 7.118197 9.739994 9.730055 5.786191 7.456131 40 H 4.921978 7.361044 7.945262 3.610309 5.606810 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112196 43 H 7.364054 2.554662 4.507654 5.765366 5.435043 44 H 4.146933 2.310669 6.149663 3.359328 2.072148 45 H 3.494176 3.840469 6.765642 2.719343 2.043446 46 H 4.204451 4.648767 5.471444 2.622217 5.176641 47 H 3.462244 4.386562 6.570013 3.939971 5.954553 48 H 4.608827 3.468108 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176014 11.265209 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952238 0.000000 11 C 2.201448 1.321481 5.662895 11.335484 2.085588 12 C 2.431634 3.599816 3.369517 10.035497 3.470106 13 C 3.293713 4.409000 2.965451 10.001895 4.286421 14 C 4.606332 5.891130 2.475606 10.044319 5.723873 15 C 5.734076 6.925276 3.169193 10.357337 6.776708 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028742 8.035899 2.305422 7.756030 7.344522 18 C 5.241283 7.365352 1.377538 6.858448 6.547155 19 C 8.243403 10.390257 6.482229 1.162473 9.104507 20 C 5.629727 7.866690 2.461138 5.389760 6.853452 21 C 6.546845 8.798537 3.730685 4.829849 7.727140 22 C 7.270015 9.520761 4.875020 3.508327 8.343035 23 C 7.189891 9.401032 5.085714 2.591209 8.169792 24 C 6.363044 8.532375 4.248311 3.508925 7.344431 25 C 5.530384 7.726386 2.867735 4.831033 6.645097 26 C 4.018412 4.363598 4.421632 11.335527 4.647803 27 C 4.390746 4.473070 5.177745 11.501342 4.770324 28 C 5.474855 5.047116 6.527006 12.814546 5.615793 29 C 6.166518 5.501611 7.202099 13.905516 6.288484 30 C 5.908067 5.408619 6.683598 13.778474 6.195509 31 C 4.902784 4.859092 5.358746 12.559743 5.424613 32 H 2.100201 2.150279 6.356490 9.657262 1.081898 33 H 3.230222 2.148906 6.155659 12.278862 3.145697 34 H 3.253207 5.037143 1.906146 8.155998 4.393945 35 H 5.082949 6.123600 3.320579 10.941044 6.138346 36 H 6.898644 8.925596 3.349417 7.712828 8.198730 37 H 6.918978 9.124537 4.072013 5.633688 8.123668 38 H 8.103345 10.334988 5.833621 3.490891 9.145140 39 H 6.619392 8.676153 4.888208 3.492345 7.480131 40 H 5.114970 7.205220 2.520745 5.645390 6.206268 41 H 4.182229 4.544555 4.920422 10.692764 4.576311 42 H 7.113796 6.226981 8.275438 14.906972 7.113139 43 H 6.704933 6.078246 7.445183 14.691917 6.964367 44 H 3.259529 3.955644 4.080146 10.965273 4.116266 45 H 2.520536 4.186044 2.760348 9.209032 3.749202 46 H 5.634721 6.959104 2.985590 9.629325 6.662575 47 H 6.634063 7.914754 3.468622 10.539985 7.738554 48 H 6.076982 6.932221 4.175830 11.318489 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669244 4.379707 4.263926 3.667474 4.342975 19 C 10.374139 8.959124 8.918854 8.913629 9.256474 20 C 7.385885 5.359527 5.276055 4.929758 5.473957 21 C 8.379132 6.405325 6.522882 6.142225 6.763214 22 C 9.258559 7.483803 7.588477 7.339786 7.878756 23 C 9.256365 7.670946 7.620080 7.537317 7.927656 24 C 8.367427 6.824740 6.587921 6.593404 6.867902 25 C 7.389821 5.626438 5.332756 5.231841 5.558176 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619729 3.661341 28 C 4.385133 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081902 4.350867 5.121835 5.093164 30 C 4.351845 4.392866 3.848358 4.420316 4.634279 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628144 7.627443 33 H 1.081163 2.855967 3.585265 4.860603 5.904213 34 H 4.396475 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624935 6.561767 6.816859 6.309131 7.040354 38 H 10.098261 8.346817 8.551336 8.271064 8.857047 39 H 8.614524 7.279936 6.928148 7.069160 7.210622 40 H 6.836679 5.136338 4.614091 4.607219 4.787245 41 H 4.017986 3.823910 2.724596 3.859941 3.813284 42 H 5.519592 6.129900 5.434732 6.172667 6.057267 43 H 4.997293 5.073673 4.697669 5.095514 5.347457 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158039 3.762387 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749268 10.281206 6.755867 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897537 11.846704 8.739653 29 C 6.573670 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719736 9.088215 31 C 4.527861 6.852908 6.606899 11.480082 7.760467 32 H 6.767807 7.946081 7.060204 8.903365 7.156352 33 H 5.721307 7.616511 7.214022 11.287458 8.078932 34 H 2.423585 4.171092 3.155875 7.093497 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825946 2.737586 2.728297 4.581547 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183321 5.881608 4.632052 2.674487 3.407296 40 H 3.779752 4.033552 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776599 8.662071 13.615032 9.866119 44 H 3.376876 5.133301 5.001515 9.872626 6.121878 45 H 2.554098 3.920871 3.531984 8.118968 4.475601 46 H 2.763860 4.791781 4.182564 8.565559 5.078196 47 H 2.689353 4.480412 4.393031 9.430157 5.579016 48 H 3.434340 5.703709 5.399249 10.233837 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030047 9.070259 9.022089 7.912760 6.702737 27 C 8.693422 9.600042 9.352074 8.129141 7.045219 28 C 10.076183 10.982954 10.710596 9.465839 8.406508 29 C 10.839124 11.845544 11.699430 10.509332 9.368651 30 C 10.323075 11.429514 11.446312 10.350883 9.121097 31 C 8.969710 10.100052 10.178344 9.135331 7.873680 32 H 7.939394 8.388150 8.110570 7.339023 6.830698 33 H 9.098621 10.063142 10.119283 9.214211 8.156436 34 H 5.101219 5.995525 5.840264 4.722354 3.528238 35 H 6.800792 8.069981 8.397441 7.540843 6.166307 36 H 2.928297 4.248915 5.272143 5.287036 4.290766 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244295 9.036263 8.657045 7.382043 6.399447 42 H 11.916417 12.911789 12.736761 11.526087 10.407403 43 H 11.054623 12.213264 12.313022 11.263447 10.001023 44 H 7.088695 8.245788 8.555167 7.777029 6.541176 45 H 5.419239 6.517953 6.812323 6.091333 4.901678 46 H 6.433287 7.420270 7.299572 6.144501 4.914663 47 H 6.774060 7.930391 8.086412 7.124042 5.812603 48 H 7.826014 8.928279 8.927708 7.816111 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617312 5.600732 6.418584 7.181772 7.195452 33 H 3.147785 3.670836 4.079434 4.070097 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335475 9.140084 10.509875 11.159196 10.518693 38 H 10.049672 10.625024 12.010146 12.843357 12.381219 39 H 8.134267 8.165545 9.447854 10.583814 10.567426 40 H 5.881492 6.107364 7.446193 8.457405 8.301869 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438117 5.221127 47 H 4.004045 4.723085 5.635245 5.956358 5.402242 48 H 2.662851 3.187454 3.923817 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025314 4.971963 0.000000 35 H 2.829408 7.117599 4.766678 3.474742 0.000000 36 H 7.850808 8.751249 8.539578 5.213683 5.205115 37 H 9.141910 8.402560 9.278370 5.631271 6.814867 38 H 11.035695 9.148368 10.905983 7.020160 8.938932 39 H 9.429373 7.385255 9.487224 5.010282 8.078601 40 H 7.113867 6.458776 7.565488 2.740229 5.624271 41 H 3.368889 5.262724 4.234588 3.170632 4.520338 42 H 3.389604 7.961755 4.837073 6.929716 6.060440 43 H 2.135748 7.984885 4.096725 6.552637 4.572601 44 H 2.806357 5.153963 2.677123 3.641733 2.557114 45 H 4.104363 4.598883 3.786521 2.554963 3.024759 46 H 4.246114 7.405613 6.244749 2.639683 3.062176 47 H 4.424436 8.587074 6.821997 3.871226 2.512315 48 H 3.062602 7.870493 5.725146 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305485 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301612 4.959075 4.305455 0.000000 40 H 4.763423 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801819 10.083012 7.316511 5.416453 42 H 11.087516 12.242326 13.914905 11.559053 9.475999 43 H 9.723337 11.167048 13.133740 11.532210 9.223532 44 H 6.023975 7.103720 9.055138 8.290410 6.096586 45 H 4.826023 5.525819 7.338652 6.660700 4.587124 46 H 5.803188 6.868346 8.444968 6.372312 4.036967 47 H 5.371116 6.958248 8.858580 7.544014 5.157538 48 H 6.700439 8.105762 9.917399 8.081600 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393293 6.056411 4.762141 4.403923 47 H 4.891528 6.870336 5.982149 4.904012 4.822615 48 H 3.550593 5.129145 4.542111 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612252568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000023 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3140 1503. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000035 0.000000550 0.000000232 2 9 0.000000350 0.000001049 0.000000625 3 9 -0.000000285 0.000000478 -0.000000053 4 8 -0.000000091 0.000000003 -0.000000095 5 7 0.000000609 -0.000000166 0.000000471 6 7 0.000000578 -0.000000489 0.000000242 7 7 0.000001008 -0.000000360 0.000000496 8 7 -0.000000069 -0.000000024 -0.000000061 9 7 -0.000000438 -0.000002027 -0.000001097 10 6 0.000000809 -0.000000711 0.000000333 11 6 0.000000748 -0.000000137 0.000000609 12 6 0.000000435 0.000000228 0.000000347 13 6 0.000000067 0.000000355 0.000000176 14 6 -0.000000172 0.000000521 0.000000090 15 6 -0.000000541 0.000000825 -0.000000097 16 6 -0.000000222 0.000000471 0.000000113 17 6 -0.000000054 0.000000142 -0.000000044 18 6 -0.000000142 -0.000000096 -0.000000194 19 6 -0.000000311 -0.000001752 -0.000000878 20 6 -0.000000214 -0.000000533 -0.000000398 21 6 -0.000000122 -0.000000712 -0.000000378 22 6 -0.000000232 -0.000001088 -0.000000479 23 6 -0.000000374 -0.000001284 -0.000000772 24 6 -0.000000406 -0.000001113 -0.000000852 25 6 -0.000000427 -0.000000721 -0.000000581 26 6 0.000000003 0.000000553 0.000000228 27 6 -0.000000125 0.000000418 0.000000055 28 6 -0.000000189 0.000000671 0.000000113 29 6 -0.000000012 0.000000971 0.000000373 30 6 0.000000140 0.000001129 0.000000558 31 6 0.000000112 0.000000927 0.000000439 32 1 0.000000894 -0.000001018 0.000000265 33 1 0.000000812 0.000000252 0.000000704 34 1 -0.000000148 -0.000000148 -0.000000127 35 1 -0.000000005 0.000000868 0.000000323 36 1 -0.000000047 0.000000100 0.000000000 37 1 0.000000058 -0.000000601 -0.000000192 38 1 -0.000000065 -0.000001256 -0.000000526 39 1 -0.000000566 -0.000001281 -0.000000909 40 1 -0.000000461 -0.000000600 -0.000000550 41 1 -0.000000257 0.000000143 -0.000000120 42 1 -0.000000040 0.000001145 0.000000405 43 1 0.000000257 0.000001397 0.000000717 44 1 0.000000559 0.000000412 0.000000637 45 1 0.000000474 0.000000040 0.000000309 46 1 -0.000000650 0.000000530 -0.000000287 47 1 -0.000000657 0.000000967 -0.000000125 48 1 -0.000000556 0.000000973 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000029 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= -1.91D-11 DEPred=-5.75D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00181 0.00296 0.00324 0.00411 0.00678 Eigenvalues --- 0.00816 0.00956 0.01129 0.01410 0.01639 Eigenvalues --- 0.01808 0.01930 0.02052 0.02069 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02190 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02420 Eigenvalues --- 0.02499 0.02535 0.03259 0.04668 0.04690 Eigenvalues --- 0.04932 0.05133 0.05474 0.05552 0.05595 Eigenvalues --- 0.05812 0.05970 0.06752 0.06897 0.07373 Eigenvalues --- 0.07456 0.08574 0.08621 0.09840 0.12768 Eigenvalues --- 0.15095 0.15597 0.15780 0.15854 0.15960 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16086 0.16174 0.16935 0.18361 Eigenvalues --- 0.19059 0.19417 0.20816 0.22014 0.22107 Eigenvalues --- 0.22374 0.22959 0.23269 0.23426 0.23986 Eigenvalues --- 0.24462 0.24657 0.24847 0.24946 0.25014 Eigenvalues --- 0.25150 0.25333 0.25825 0.26126 0.27348 Eigenvalues --- 0.27811 0.29572 0.29824 0.30675 0.31495 Eigenvalues --- 0.32909 0.33617 0.34460 0.34506 0.34549 Eigenvalues --- 0.34663 0.34693 0.34834 0.35338 0.35419 Eigenvalues --- 0.35427 0.35468 0.35493 0.35497 0.35666 Eigenvalues --- 0.35812 0.35966 0.36078 0.36698 0.36960 Eigenvalues --- 0.40243 0.40399 0.41084 0.41980 0.42453 Eigenvalues --- 0.42999 0.44590 0.45514 0.45975 0.46759 Eigenvalues --- 0.46856 0.46964 0.47591 0.47799 0.48094 Eigenvalues --- 0.48438 0.49151 0.49385 0.51099 0.51658 Eigenvalues --- 0.52546 0.53966 0.54386 0.56525 0.59622 Eigenvalues --- 0.63217 0.68427 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.36303732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80720350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 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 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.797924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976528 6.695296 2 9 0 -1.994930 10.815072 2.800234 3 9 0 2.386819 9.360406 -0.036209 4 8 0 1.081048 8.426424 4.479423 5 7 0 1.111865 11.203947 5.090592 6 7 0 2.122276 10.931473 5.941112 7 7 0 2.691574 12.622676 4.553004 8 7 0 -0.489686 7.380878 6.490438 9 7 0 3.765487 4.212495 11.970514 10 6 0 3.042672 11.807016 5.579359 11 6 0 1.468308 12.209219 4.271962 12 6 0 -0.110362 10.433906 5.116129 13 6 0 -0.055274 9.193677 4.184159 14 6 0 -1.352877 8.342780 4.378975 15 6 0 -1.366041 7.118863 3.456103 16 6 0 -1.475983 7.894147 5.808417 17 6 0 -2.183966 7.277324 8.050459 18 6 0 -0.864677 7.031815 7.769167 19 6 0 2.980420 4.692565 11.260200 20 6 0 0.122897 6.437261 8.679394 21 6 0 -0.115373 6.360396 10.059262 22 6 0 0.815471 5.786776 10.908720 23 6 0 2.015190 5.282259 10.387344 24 6 0 2.268716 5.360282 9.011660 25 6 0 1.328092 5.933265 8.170917 26 6 0 0.068880 9.646686 2.734785 27 6 0 1.185277 9.289558 1.978181 28 6 0 1.299767 9.720093 0.665687 29 6 0 0.335903 10.505884 0.054371 30 6 0 -0.782584 10.869146 0.796876 31 6 0 -0.895172 10.438619 2.108437 32 1 0 3.999952 11.861933 6.080459 33 1 0 0.813902 12.605651 3.508085 34 1 0 0.898237 7.980060 5.329388 35 1 0 -2.211525 8.977199 4.142403 36 1 0 -2.733965 7.069947 8.957243 37 1 0 -1.029266 6.767091 10.479597 38 1 0 0.623755 5.734276 11.974968 39 1 0 3.197122 4.969664 8.608948 40 1 0 1.518962 5.987382 7.104990 41 1 0 1.958255 8.675596 2.423274 42 1 0 0.459443 10.823642 -0.974774 43 1 0 -1.569418 11.482008 0.371154 44 1 0 -0.941488 11.084446 4.839079 45 1 0 -0.251443 10.109590 6.148629 46 1 0 -0.485091 6.498890 3.638091 47 1 0 -2.260448 6.516997 3.635703 48 1 0 -1.365590 7.427200 2.407761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634529 4.241103 4.792526 0.000000 5 N 5.441320 3.879322 5.595377 2.844136 0.000000 6 N 5.930907 5.179773 6.186001 3.081552 1.348539 7 N 7.626740 5.320053 5.638809 4.495303 2.190268 8 N 2.553706 5.260898 7.402023 2.757635 4.374973 9 N 9.342829 12.683472 13.136329 9.004435 10.161469 10 C 7.211375 5.838229 6.160410 4.060324 2.081009 11 C 6.590744 4.012935 5.245926 3.808222 1.344537 12 C 4.083933 3.010026 5.825368 2.419677 1.444803 13 C 4.031227 2.882089 4.878844 1.402528 2.494999 14 C 2.845483 3.002813 5.874925 2.437432 3.842867 15 C 3.712545 3.806261 5.595062 2.957218 5.049701 16 C 1.734644 4.224959 7.157571 2.930520 4.262277 17 C 1.713058 6.333739 9.519743 4.973232 5.919601 18 C 2.540648 6.346715 8.770317 4.068561 5.337430 19 C 8.183196 11.567637 12.237237 7.970461 9.162623 20 C 3.979691 7.629872 9.467411 4.744953 6.048046 21 C 4.695275 8.721832 10.824951 6.069143 7.046544 22 C 6.069271 9.946339 11.620303 6.955151 7.955137 23 C 6.759253 10.210647 11.199101 6.757361 7.996122 24 C 6.292592 9.301356 9.893376 5.599371 7.131725 25 C 4.977814 7.982403 8.956737 4.461390 6.108621 26 C 5.260836 2.372492 3.623977 2.357390 3.010433 27 C 6.418394 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670857 29 C 7.835311 3.614989 2.350868 4.945753 5.143241 30 C 6.922378 2.342254 3.607692 4.795954 4.705000 31 C 5.602075 1.352690 4.066142 3.684555 3.675210 32 H 7.998614 6.913350 6.802461 4.783936 3.123112 33 H 6.772247 3.405403 5.056451 4.298930 2.134920 34 H 4.097117 4.775388 5.736800 0.977293 3.239770 35 H 2.843512 2.286068 6.225144 3.355290 4.111252 36 H 2.447740 7.244369 10.599567 6.036988 6.843344 37 H 4.419135 8.734487 11.356808 6.573347 7.301473 38 H 6.765953 10.809613 12.669870 7.977466 8.806258 39 H 7.118198 9.739987 9.730054 5.786185 7.456099 40 H 4.921979 7.361042 7.945262 3.610303 5.606788 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869011 4.502745 2.595523 5.990102 6.112197 43 H 7.364060 2.554662 4.507654 5.765366 5.435043 44 H 4.146954 2.310668 6.149665 3.359328 2.072148 45 H 3.494197 3.840468 6.765643 2.719343 2.043445 46 H 4.204441 4.648768 5.471438 2.622216 5.176639 47 H 3.462227 4.386565 6.570008 3.939971 5.954553 48 H 4.608817 3.468109 4.877586 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441940 6.430437 0.000000 9 N 9.175974 11.265163 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952189 0.000000 11 C 2.201448 1.321481 5.662884 11.335446 2.085588 12 C 2.431634 3.599816 3.369508 10.035475 3.470106 13 C 3.293713 4.408997 2.965447 10.001886 4.286419 14 C 4.606332 5.891128 2.475607 10.044320 5.723871 15 C 5.734075 6.925272 3.169201 10.357352 6.776705 16 C 4.710671 6.426787 1.304369 8.888139 5.981743 17 C 6.028753 8.035911 2.305422 7.756030 7.344533 18 C 5.241278 7.365348 1.377538 6.858448 6.547149 19 C 8.243366 10.390215 6.482230 1.162473 9.104462 20 C 5.629711 7.866674 2.461138 5.389761 6.853434 21 C 6.546829 8.798522 3.730684 4.829849 7.727124 22 C 7.269991 9.520736 4.875019 3.508328 8.343009 23 C 7.189858 9.400997 5.085714 2.591209 8.169754 24 C 6.363008 8.532338 4.248312 3.508925 7.344390 25 C 5.530356 7.726358 2.867737 4.831033 6.645066 26 C 4.018414 4.363596 4.421629 11.335521 4.647802 27 C 4.390749 4.473067 5.177743 11.501338 4.770325 28 C 5.474858 5.047113 6.527005 12.814544 5.615793 29 C 6.166520 5.501609 7.202097 13.905512 6.288484 30 C 5.908068 5.408617 6.683596 13.778467 6.195509 31 C 4.902784 4.859091 5.358743 12.559735 5.424612 32 H 2.100201 2.150279 6.356476 9.657206 1.081898 33 H 3.230222 2.148906 6.155650 12.278828 3.145697 34 H 3.253201 5.037134 1.906144 8.155993 4.393936 35 H 5.082949 6.123601 3.320578 10.941042 6.138346 36 H 6.898659 8.925615 3.349417 7.712828 8.198746 37 H 6.918969 9.124529 4.072011 5.633689 8.123659 38 H 8.103322 10.334964 5.833620 3.490891 9.145115 39 H 6.619351 8.676109 4.888210 3.492345 7.480083 40 H 5.114942 7.205191 2.520748 5.645390 6.206236 41 H 4.182233 4.544552 4.920420 10.692762 4.576311 42 H 7.113799 6.226979 8.275437 14.906968 7.113140 43 H 6.704934 6.078244 7.445181 14.691909 6.964367 44 H 3.259529 3.955646 4.080138 10.965250 4.116267 45 H 2.520535 4.186045 2.760338 9.209007 3.749201 46 H 5.634719 6.959097 2.985599 9.629346 6.662569 47 H 6.634062 7.914751 3.468631 10.540006 7.738551 48 H 6.076982 6.932217 4.175836 11.318505 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379720 1.552344 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965562 2.519010 1.503241 2.479220 17 C 7.206922 4.782690 4.811654 3.912250 4.669284 18 C 6.669241 4.379705 4.263926 3.667474 4.342978 19 C 10.374105 8.959104 8.918846 8.913630 9.256488 20 C 7.385871 5.359518 5.276051 4.929758 5.473964 21 C 8.379118 6.405315 6.522878 6.142224 6.763220 22 C 9.258538 7.483788 7.588471 7.339786 7.878765 23 C 9.256336 7.670928 7.620074 7.537318 7.927669 24 C 8.367397 6.824722 6.587915 6.593406 6.867917 25 C 7.389798 5.626424 5.332751 5.231843 5.558189 26 C 3.299680 2.514486 1.523586 2.534743 2.994859 27 C 3.723702 3.582588 2.532686 3.619727 3.661337 28 C 4.385131 4.722756 3.806953 4.766762 4.653961 29 C 4.687405 5.081902 4.350867 5.121835 5.093162 30 C 4.351842 4.392866 3.848359 4.420317 4.634278 31 C 3.660861 3.108402 2.562017 3.123681 3.613682 32 H 3.130574 4.456891 5.211564 6.628142 7.627439 33 H 1.081163 2.855967 3.585263 4.860602 5.904209 34 H 4.396467 2.661599 1.921874 2.470297 3.062321 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125458 5.740528 5.870941 4.948540 5.668875 37 H 8.624927 6.561760 6.816856 6.309129 7.040357 38 H 10.098240 8.346802 8.551330 8.271062 8.857055 39 H 8.614488 7.279916 6.928140 7.069163 7.210639 40 H 6.836656 5.136325 4.614087 4.607224 4.787260 41 H 4.017983 3.823911 2.724596 3.859939 3.813279 42 H 5.519590 6.129901 5.434732 6.172667 6.057265 43 H 4.997291 5.073673 4.697669 5.095515 5.347458 44 H 2.719164 1.091206 2.188448 2.810280 4.221222 45 H 3.299676 1.091393 2.176355 2.732481 4.175700 46 H 6.068395 4.220114 2.782950 2.168384 1.092501 47 H 6.834460 4.707091 3.511155 2.170166 1.092915 48 H 5.862929 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025743 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762387 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749267 10.281200 6.755864 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983916 8.545678 12.898013 9.538872 30 C 5.869155 8.214592 7.958938 12.719729 9.088212 31 C 4.527862 6.852912 6.606898 11.480075 7.760465 32 H 6.767806 7.946092 7.060197 8.903314 7.156332 33 H 5.721309 7.616524 7.214020 11.287427 8.078921 34 H 2.423587 4.171095 3.155876 7.093493 3.768809 35 H 2.118874 4.261834 4.330350 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603769 2.939243 37 H 4.825943 2.737587 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881608 4.632052 2.674487 3.407296 40 H 3.779755 4.033551 2.685834 4.591099 2.151776 41 H 4.885064 7.125894 6.264944 9.746826 6.893310 42 H 7.638030 10.050812 9.622253 13.915460 10.609268 43 H 6.515007 8.776603 8.662071 13.615025 9.866117 44 H 3.376879 5.133312 5.001513 9.872604 6.121868 45 H 2.554101 3.920884 3.531982 8.118945 4.475590 46 H 2.763860 4.791776 4.182569 8.565578 5.078207 47 H 2.689352 4.480404 4.393033 9.430176 5.579025 48 H 3.434340 5.703704 5.399252 10.233852 6.521423 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030044 9.070254 9.022084 7.912756 6.702734 27 C 8.693420 9.600040 9.352071 8.129138 7.045217 28 C 10.076181 10.982952 10.710594 9.465838 8.406507 29 C 10.839121 11.845541 11.699427 10.509329 9.368650 30 C 10.323071 11.429508 11.446307 10.350879 9.121095 31 C 8.969705 10.100046 10.178338 9.135326 7.873677 32 H 7.939376 8.388120 8.110527 7.338977 6.830663 33 H 9.098609 10.063124 10.119257 9.214184 8.156417 34 H 5.101217 5.995522 5.840259 4.722348 3.528234 35 H 6.800789 8.069978 8.397439 7.540843 6.166308 36 H 2.928299 4.248916 5.272143 5.287035 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244295 9.036262 8.657043 7.382041 6.399445 42 H 11.916415 12.911786 12.736758 11.526085 10.407402 43 H 11.054619 12.213258 12.313016 11.263443 10.001021 44 H 7.088683 8.245772 8.555149 7.777011 6.541163 45 H 5.419227 6.517937 6.812302 6.091312 4.901661 46 H 6.433296 7.420284 7.299590 6.144520 4.914680 47 H 6.774067 7.930402 8.086428 7.124061 5.812619 48 H 7.826020 8.928288 8.927721 7.816126 6.534657 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600732 6.418585 7.181773 7.195452 33 H 3.147781 3.670831 4.079428 4.070091 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210505 37 H 8.335472 9.140083 10.509873 11.159193 10.518688 38 H 10.049667 10.625022 12.010144 12.843353 12.381213 39 H 8.134262 8.165542 9.447853 10.583812 10.567423 40 H 5.881490 6.107363 7.446193 8.457405 8.301869 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985969 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431418 46 H 3.321365 3.651474 4.732553 5.438113 5.221125 47 H 4.004044 4.723081 5.635242 5.956357 5.402242 48 H 2.662849 3.187450 3.923813 4.232235 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025304 4.971956 0.000000 35 H 2.829409 7.117598 4.766680 3.474743 0.000000 36 H 7.850813 8.751266 8.539596 5.213686 5.205116 37 H 9.141905 8.402551 9.278363 5.631270 6.814862 38 H 11.035688 9.148340 10.905964 7.020158 8.938928 39 H 9.429368 7.385199 9.487193 5.010276 8.078603 40 H 7.113866 6.458740 7.565468 2.740223 5.624274 41 H 3.368889 5.262725 4.234582 3.170632 4.520336 42 H 3.389604 7.961757 4.837068 6.929716 6.060440 43 H 2.135748 7.984885 4.096722 6.552637 4.572602 44 H 2.806358 5.153964 2.677126 3.641731 2.557116 45 H 4.104363 4.598882 3.786522 2.554959 3.024760 46 H 4.246113 7.405607 6.244743 2.639687 3.062175 47 H 4.424437 8.587071 6.821995 3.871230 2.512316 48 H 3.062602 7.870490 5.725142 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763421 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801818 10.083011 7.316508 5.416450 42 H 11.087518 12.242323 13.914901 11.559052 9.476000 43 H 9.723342 11.167042 13.133733 11.532206 9.223532 44 H 6.023990 7.103711 9.055121 8.290390 6.096575 45 H 4.826040 5.525812 7.338636 6.660677 4.587108 46 H 5.803181 6.868352 8.444980 6.372334 4.036986 47 H 5.371105 6.958250 8.858591 7.544036 5.157556 48 H 6.700433 8.105763 9.917406 8.081618 5.697164 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985943 4.529316 0.000000 45 H 4.562606 7.194310 6.082747 1.772407 0.000000 46 H 3.490526 6.393290 6.056410 4.762142 4.403924 47 H 4.891522 6.870334 5.982151 4.904014 4.822616 48 H 3.550589 5.129143 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616333166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000021 -0.000007 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2597 2523. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3103 757. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000028 0.000000603 0.000000202 2 9 0.000000293 0.000001054 0.000000645 3 9 -0.000000319 0.000000513 -0.000000035 4 8 -0.000000125 -0.000000012 -0.000000105 5 7 0.000000588 -0.000000066 0.000000339 6 7 0.000000719 -0.000000557 0.000000375 7 7 0.000000818 -0.000000474 0.000000541 8 7 -0.000000249 0.000000057 -0.000000217 9 7 -0.000000469 -0.000002024 -0.000001128 10 6 0.000000813 -0.000000659 0.000000309 11 6 0.000000891 0.000000028 0.000000539 12 6 0.000000414 0.000000093 0.000000399 13 6 0.000000045 0.000000331 0.000000146 14 6 -0.000000147 0.000000600 0.000000145 15 6 -0.000000524 0.000000766 -0.000000104 16 6 -0.000000074 0.000000359 -0.000000003 17 6 -0.000000077 0.000000189 0.000000047 18 6 -0.000000180 -0.000000187 -0.000000093 19 6 -0.000000414 -0.000001688 -0.000000957 20 6 -0.000000193 -0.000000535 -0.000000336 21 6 -0.000000072 -0.000000732 -0.000000344 22 6 -0.000000123 -0.000001128 -0.000000582 23 6 -0.000000343 -0.000001311 -0.000000751 24 6 -0.000000456 -0.000001118 -0.000000707 25 6 -0.000000355 -0.000000745 -0.000000544 26 6 0.000000032 0.000000557 0.000000233 27 6 -0.000000149 0.000000440 0.000000063 28 6 -0.000000142 0.000000613 0.000000146 29 6 -0.000000026 0.000000990 0.000000349 30 6 0.000000136 0.000001121 0.000000509 31 6 0.000000184 0.000000900 0.000000491 32 1 0.000000854 -0.000001007 0.000000273 33 1 0.000000817 0.000000224 0.000000706 34 1 -0.000000162 -0.000000089 -0.000000146 35 1 -0.000000012 0.000000866 0.000000320 36 1 -0.000000020 0.000000114 0.000000036 37 1 0.000000024 -0.000000579 -0.000000190 38 1 -0.000000073 -0.000001264 -0.000000544 39 1 -0.000000581 -0.000001278 -0.000000915 40 1 -0.000000468 -0.000000589 -0.000000587 41 1 -0.000000240 0.000000169 -0.000000125 42 1 -0.000000038 0.000001143 0.000000409 43 1 0.000000241 0.000001394 0.000000716 44 1 0.000000589 0.000000442 0.000000559 45 1 0.000000441 0.000000004 0.000000372 46 1 -0.000000678 0.000000535 -0.000000298 47 1 -0.000000663 0.000000966 -0.000000123 48 1 -0.000000554 0.000000970 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000592 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 0.000000026 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= -1.32D-11 DEPred=-3.80D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00177 0.00296 0.00324 0.00410 0.00672 Eigenvalues --- 0.00810 0.00960 0.01128 0.01411 0.01638 Eigenvalues --- 0.01808 0.01929 0.02050 0.02079 0.02081 Eigenvalues --- 0.02139 0.02151 0.02182 0.02190 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02298 0.02423 Eigenvalues --- 0.02499 0.02535 0.03241 0.04673 0.04691 Eigenvalues --- 0.04937 0.05138 0.05483 0.05551 0.05596 Eigenvalues --- 0.05803 0.05976 0.06753 0.06905 0.07372 Eigenvalues --- 0.07453 0.08568 0.08614 0.09845 0.12767 Eigenvalues --- 0.15093 0.15594 0.15782 0.15852 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16086 0.16176 0.16916 0.18391 Eigenvalues --- 0.19053 0.19393 0.20846 0.22017 0.22161 Eigenvalues --- 0.22404 0.22959 0.23277 0.23433 0.23993 Eigenvalues --- 0.24467 0.24659 0.24848 0.24942 0.25014 Eigenvalues --- 0.25153 0.25330 0.25826 0.26141 0.27333 Eigenvalues --- 0.27818 0.29577 0.29821 0.30663 0.31496 Eigenvalues --- 0.32943 0.33631 0.34455 0.34506 0.34543 Eigenvalues --- 0.34634 0.34697 0.34806 0.35337 0.35419 Eigenvalues --- 0.35426 0.35470 0.35493 0.35497 0.35667 Eigenvalues --- 0.35812 0.35966 0.36095 0.36628 0.36964 Eigenvalues --- 0.40291 0.40393 0.41081 0.41980 0.42456 Eigenvalues --- 0.43005 0.44583 0.45512 0.46016 0.46770 Eigenvalues --- 0.46873 0.46967 0.47591 0.47796 0.48093 Eigenvalues --- 0.48428 0.49203 0.49360 0.51096 0.51680 Eigenvalues --- 0.52577 0.53966 0.54400 0.56527 0.59613 Eigenvalues --- 0.63208 0.68231 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.08695037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76635431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 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-0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.459680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976559 6.695309 2 9 0 -1.994933 10.815061 2.800226 3 9 0 2.386827 9.360406 -0.036205 4 8 0 1.081052 8.426432 4.479429 5 7 0 1.111858 11.203960 5.090585 6 7 0 2.122270 10.931494 5.941108 7 7 0 2.691559 12.622698 4.552996 8 7 0 -0.489684 7.380878 6.490441 9 7 0 3.765475 4.212452 11.970504 10 6 0 3.042660 11.807042 5.579354 11 6 0 1.468296 12.209232 4.271953 12 6 0 -0.110366 10.433913 5.116125 13 6 0 -0.055272 9.193681 4.184159 14 6 0 -1.352872 8.342780 4.378978 15 6 0 -1.366032 7.118859 3.456113 16 6 0 -1.475978 7.894155 5.808423 17 6 0 -2.183956 7.277353 8.050471 18 6 0 -0.864672 7.031825 7.769173 19 6 0 2.980411 4.692531 11.260193 20 6 0 0.122899 6.437261 8.679398 21 6 0 -0.115371 6.360389 10.059265 22 6 0 0.815469 5.786758 10.908719 23 6 0 2.015184 5.282237 10.387341 24 6 0 2.268711 5.360267 9.011657 25 6 0 1.328090 5.933260 8.170918 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185282 9.289559 1.978183 28 6 0 1.299773 9.720089 0.665688 29 6 0 0.335905 10.505872 0.054367 30 6 0 -0.782584 10.869133 0.796868 31 6 0 -0.895172 10.438610 2.108431 32 1 0 3.999940 11.861967 6.080454 33 1 0 0.813888 12.605658 3.508075 34 1 0 0.898240 7.980067 5.329393 35 1 0 -2.211522 8.977195 4.142402 36 1 0 -2.733954 7.069988 8.957259 37 1 0 -1.029262 6.767086 10.479603 38 1 0 0.623752 5.734253 11.974967 39 1 0 3.197114 4.969645 8.608942 40 1 0 1.518960 5.987383 7.104990 41 1 0 1.958263 8.675603 2.423280 42 1 0 0.459446 10.823627 -0.974780 43 1 0 -1.569421 11.481988 0.371143 44 1 0 -0.941494 11.084449 4.839070 45 1 0 -0.251446 10.109601 6.148626 46 1 0 -0.485081 6.498889 3.638105 47 1 0 -2.260438 6.516992 3.635713 48 1 0 -1.365580 7.427191 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441302 3.879322 5.595375 2.844138 0.000000 6 N 5.930890 5.179774 6.185999 3.081554 1.348539 7 N 7.626720 5.320053 5.638810 4.495308 2.190268 8 N 2.553705 5.260901 7.402024 2.757637 4.374984 9 N 9.342829 12.683483 13.136330 9.004442 10.161503 10 C 7.211356 5.838230 6.160410 4.060328 2.081009 11 C 6.590725 4.012936 5.245927 3.808225 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712556 3.806259 5.595066 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919591 18 C 2.540648 6.346716 8.770318 4.068561 5.337435 19 C 8.183197 11.567647 12.237238 7.970467 9.162655 20 C 3.979691 7.629876 9.467412 4.744955 6.048060 21 C 4.695276 8.721840 10.824953 6.069146 7.046563 22 C 6.069271 9.946349 11.620305 6.955156 7.955162 23 C 6.759253 10.210656 11.199102 6.757366 7.996150 24 C 6.292593 9.301361 9.893375 5.599375 7.131750 25 C 4.977814 7.982406 8.956736 4.461393 6.108640 26 C 5.260831 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670856 29 C 7.835308 3.614989 2.350868 4.945754 5.143240 30 C 6.922372 2.342254 3.607692 4.795954 4.705000 31 C 5.602068 1.352690 4.066142 3.684555 3.675210 32 H 7.998597 6.913351 6.802460 4.783941 3.123112 33 H 6.772228 3.405403 5.056454 4.298934 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239775 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447740 7.244362 10.599567 6.036984 6.843330 37 H 4.419136 8.734498 11.356812 6.573351 7.301490 38 H 6.765953 10.809625 12.669873 7.977471 8.806285 39 H 7.118198 9.739991 9.730052 5.786189 7.456126 40 H 4.921979 7.361041 7.945260 3.610305 5.606803 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112196 43 H 7.364054 2.554662 4.507654 5.765366 5.435043 44 H 4.146934 2.310669 6.149663 3.359328 2.072148 45 H 3.494177 3.840469 6.765642 2.719343 2.043445 46 H 4.204451 4.648767 5.471443 2.622217 5.176641 47 H 3.462243 4.386562 6.570012 3.939971 5.954553 48 H 4.608826 3.468108 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176016 11.265210 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952239 0.000000 11 C 2.201448 1.321481 5.662895 11.335485 2.085588 12 C 2.431634 3.599816 3.369517 10.035498 3.470106 13 C 3.293713 4.409000 2.965451 10.001895 4.286421 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734076 6.925275 3.169193 10.357337 6.776708 16 C 4.710671 6.426786 1.304369 8.888139 5.981743 17 C 6.028743 8.035900 2.305422 7.756030 7.344523 18 C 5.241284 7.365353 1.377538 6.858448 6.547156 19 C 8.243405 10.390258 6.482230 1.162473 9.104508 20 C 5.629729 7.866691 2.461138 5.389761 6.853453 21 C 6.546851 8.798543 3.730685 4.829849 7.727146 22 C 7.270020 9.520767 4.875021 3.508328 8.343041 23 C 7.189892 9.401033 5.085714 2.591209 8.169793 24 C 6.363041 8.532371 4.248311 3.508925 7.344427 25 C 5.530381 7.726382 2.867735 4.831033 6.645093 26 C 4.018413 4.363598 4.421632 11.335528 4.647803 27 C 4.390748 4.473069 5.177745 11.501343 4.770325 28 C 5.474856 5.047115 6.527006 12.814547 5.615793 29 C 6.166520 5.501610 7.202099 13.905517 6.288485 30 C 5.908068 5.408619 6.683598 13.778475 6.195509 31 C 4.902785 4.859092 5.358746 12.559743 5.424613 32 H 2.100200 2.150279 6.356490 9.657263 1.081898 33 H 3.230222 2.148906 6.155659 12.278863 3.145697 34 H 3.253208 5.037142 1.906146 8.155999 4.393945 35 H 5.082950 6.123600 3.320579 10.941044 6.138346 36 H 6.898645 8.925599 3.349417 7.712829 8.198731 37 H 6.918987 9.124547 4.072014 5.633688 8.123678 38 H 8.103353 10.334996 5.833622 3.490891 9.145149 39 H 6.619386 8.676146 4.888208 3.492345 7.480124 40 H 5.114962 7.205211 2.520744 5.645390 6.206260 41 H 4.182230 4.544554 4.920422 10.692765 4.576311 42 H 7.113798 6.226981 8.275438 14.906973 7.113140 43 H 6.704934 6.078246 7.445183 14.691918 6.964368 44 H 3.259529 3.955644 4.080146 10.965274 4.116266 45 H 2.520536 4.186045 2.760348 9.209033 3.749202 46 H 5.634722 6.959102 2.985590 9.629325 6.662574 47 H 6.634063 7.914754 3.468622 10.539984 7.738554 48 H 6.076983 6.932220 4.175830 11.318489 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379721 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503240 2.479220 17 C 7.206912 4.782681 4.811650 3.912250 4.669288 18 C 6.669245 4.379708 4.263927 3.667474 4.342975 19 C 10.374140 8.959125 8.918854 8.913629 9.256473 20 C 7.385886 5.359529 5.276056 4.929758 5.473956 21 C 8.379137 6.405330 6.522884 6.142226 6.763213 22 C 9.258564 7.483807 7.588479 7.339787 7.878755 23 C 9.256366 7.670947 7.620081 7.537317 7.927656 24 C 8.367424 6.824739 6.587920 6.593404 6.867902 25 C 7.389818 5.626436 5.332755 5.231840 5.558177 26 C 3.299682 2.514486 1.523586 2.534743 2.994861 27 C 3.723704 3.582587 2.532686 3.619729 3.661341 28 C 4.385132 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848358 4.420316 4.634279 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628144 7.627443 33 H 1.081163 2.855967 3.585264 4.860602 5.904211 34 H 4.396473 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125443 5.740515 5.870936 4.948540 5.668881 37 H 8.624944 6.561774 6.816863 6.309133 7.040353 38 H 10.098269 8.346822 8.551339 8.271065 8.857046 39 H 8.614517 7.279932 6.928145 7.069160 7.210622 40 H 6.836672 5.136333 4.614088 4.607219 4.787246 41 H 4.017984 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172667 6.057266 43 H 4.997293 5.073673 4.697669 5.095514 5.347457 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068399 4.220115 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749268 10.281207 6.755867 27 C 4.868285 7.230036 6.544864 10.512414 7.360064 28 C 6.122626 8.522814 7.897537 11.846705 8.739653 29 C 6.573670 8.983914 8.545678 12.898018 9.538874 30 C 5.869154 8.214589 7.958939 12.719736 9.088215 31 C 4.527861 6.852908 6.606899 11.480083 7.760468 32 H 6.767807 7.946082 7.060204 8.903366 7.156353 33 H 5.721307 7.616513 7.214023 11.287459 8.078933 34 H 2.423584 4.171092 3.155876 7.093498 3.768811 35 H 2.118874 4.261834 4.330351 9.796809 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825947 2.737585 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779751 4.033553 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264946 9.746829 6.893312 42 H 7.638030 10.050810 9.622253 13.915464 10.609270 43 H 6.515005 8.776599 8.662071 13.615032 9.866120 44 H 3.376876 5.133302 5.001516 9.872627 6.121879 45 H 2.554098 3.920872 3.531986 8.118969 4.475603 46 H 2.763860 4.791780 4.182564 8.565558 5.078196 47 H 2.689353 4.480411 4.393029 9.430156 5.579014 48 H 3.434340 5.703708 5.399249 10.233837 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030050 9.070261 9.022090 7.912759 6.702736 27 C 8.693424 9.600044 9.352074 8.129140 7.045218 28 C 10.076185 10.982956 10.710596 9.465838 8.406506 29 C 10.839126 11.845546 11.699431 10.509331 9.368650 30 C 10.323078 11.429516 11.446312 10.350882 9.121096 31 C 8.969712 10.100054 10.178344 9.135330 7.873679 32 H 7.939400 8.388155 8.110571 7.339019 6.830694 33 H 9.098626 10.063147 10.119284 9.214208 8.156433 34 H 5.101221 5.995526 5.840264 4.722353 3.528237 35 H 6.800793 8.069982 8.397441 7.540843 6.166307 36 H 2.928296 4.248915 5.272144 5.287037 4.290767 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244297 9.036265 8.657045 7.382042 6.399446 42 H 11.916419 12.911791 12.736762 11.526086 10.407402 43 H 11.054626 12.213266 12.313023 11.263446 10.001022 44 H 7.088699 8.245792 8.555168 7.777028 6.541175 45 H 5.419244 6.517957 6.812324 6.091331 4.901676 46 H 6.433286 7.420269 7.299572 6.144501 4.914664 47 H 6.774057 7.930388 8.086411 7.124042 5.812603 48 H 7.826014 8.928279 8.927708 7.816111 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617312 5.600733 6.418585 7.181773 7.195453 33 H 3.147783 3.670833 4.079431 4.070094 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294823 8.306288 9.593964 10.024511 9.210501 37 H 8.335479 9.140088 10.509879 11.159199 10.518697 38 H 10.049675 10.625027 12.010149 12.843360 12.381222 39 H 8.134265 8.165543 9.447852 10.583812 10.567424 40 H 5.881489 6.107361 7.446191 8.457402 8.301867 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438116 5.221127 47 H 4.004045 4.723084 5.635245 5.956358 5.402242 48 H 2.662851 3.187453 3.923816 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025314 4.971962 0.000000 35 H 2.829408 7.117599 4.766678 3.474742 0.000000 36 H 7.850808 8.751251 8.539581 5.213683 5.205115 37 H 9.141913 8.402570 9.278379 5.631274 6.814868 38 H 11.035698 9.148377 10.905990 7.020163 8.938933 39 H 9.429371 7.385247 9.487218 5.010280 8.078601 40 H 7.113864 6.458767 7.565481 2.740225 5.624270 41 H 3.368889 5.262725 4.234584 3.170632 4.520337 42 H 3.389604 7.961757 4.837071 6.929716 6.060440 43 H 2.135748 7.984886 4.096724 6.552636 4.572601 44 H 2.806358 5.153963 2.677124 3.641733 2.557115 45 H 4.104363 4.598882 3.786522 2.554963 3.024760 46 H 4.246114 7.405612 6.244747 2.639682 3.062176 47 H 4.424436 8.587074 6.821996 3.871225 2.512315 48 H 3.062603 7.870493 5.725145 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305483 0.000000 38 H 4.707965 2.456688 0.000000 39 H 6.301614 4.959075 4.305455 0.000000 40 H 4.763425 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801822 10.083015 7.316508 5.416450 42 H 11.087516 12.242330 13.914908 11.559051 9.475996 43 H 9.723337 11.167051 13.133743 11.532208 9.223529 44 H 6.023976 7.103726 9.055143 8.290406 6.096582 45 H 4.826025 5.525827 7.338658 6.660696 4.587118 46 H 5.803188 6.868344 8.444966 6.372313 4.036969 47 H 5.371115 6.958244 8.858577 7.544015 5.157540 48 H 6.700438 8.105761 9.917398 8.081601 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393293 6.056411 4.762141 4.403923 47 H 4.891527 6.870336 5.982149 4.904013 4.822615 48 H 3.550593 5.129145 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611967379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000026 0.000006 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000066 0.000000563 0.000000227 2 9 0.000000335 0.000001058 0.000000624 3 9 -0.000000299 0.000000486 -0.000000047 4 8 -0.000000094 0.000000012 -0.000000102 5 7 0.000000656 -0.000000175 0.000000488 6 7 0.000000554 -0.000000459 0.000000195 7 7 0.000001026 -0.000000344 0.000000489 8 7 -0.000000116 -0.000000041 -0.000000050 9 7 -0.000000401 -0.000002042 -0.000001066 10 6 0.000000802 -0.000000755 0.000000391 11 6 0.000000679 -0.000000159 0.000000607 12 6 0.000000493 0.000000237 0.000000357 13 6 0.000000054 0.000000369 0.000000162 14 6 -0.000000156 0.000000589 0.000000094 15 6 -0.000000534 0.000000803 -0.000000078 16 6 -0.000000189 0.000000388 0.000000112 17 6 -0.000000045 0.000000116 -0.000000048 18 6 -0.000000122 -0.000000073 -0.000000210 19 6 -0.000000506 -0.000001644 -0.000001049 20 6 -0.000000220 -0.000000531 -0.000000387 21 6 -0.000000122 -0.000000730 -0.000000364 22 6 -0.000000101 -0.000001135 -0.000000532 23 6 -0.000000289 -0.000001329 -0.000000704 24 6 -0.000000444 -0.000001133 -0.000000720 25 6 -0.000000396 -0.000000734 -0.000000572 26 6 0.000000010 0.000000554 0.000000233 27 6 -0.000000119 0.000000407 0.000000050 28 6 -0.000000182 0.000000664 0.000000115 29 6 -0.000000006 0.000000980 0.000000374 30 6 0.000000144 0.000001124 0.000000552 31 6 0.000000107 0.000000937 0.000000433 32 1 0.000000902 -0.000001013 0.000000258 33 1 0.000000814 0.000000260 0.000000687 34 1 -0.000000133 -0.000000159 -0.000000113 35 1 -0.000000013 0.000000869 0.000000323 36 1 -0.000000034 0.000000114 0.000000010 37 1 0.000000045 -0.000000580 -0.000000195 38 1 -0.000000078 -0.000001247 -0.000000543 39 1 -0.000000587 -0.000001263 -0.000000915 40 1 -0.000000470 -0.000000589 -0.000000566 41 1 -0.000000254 0.000000141 -0.000000121 42 1 -0.000000038 0.000001142 0.000000410 43 1 0.000000257 0.000001396 0.000000720 44 1 0.000000550 0.000000412 0.000000611 45 1 0.000000464 0.000000031 0.000000322 46 1 -0.000000657 0.000000534 -0.000000288 47 1 -0.000000664 0.000000966 -0.000000124 48 1 -0.000000555 0.000000981 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000028 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= 2.77D-11 DEPred=-3.46D-12 R=-8.02D+00 Trust test=-8.02D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00179 0.00297 0.00324 0.00410 0.00680 Eigenvalues --- 0.00821 0.00955 0.01128 0.01411 0.01638 Eigenvalues --- 0.01808 0.01930 0.02053 0.02069 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02190 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02298 0.02421 Eigenvalues --- 0.02499 0.02539 0.03235 0.04668 0.04693 Eigenvalues --- 0.04923 0.05138 0.05483 0.05552 0.05596 Eigenvalues --- 0.05814 0.05968 0.06751 0.06897 0.07365 Eigenvalues --- 0.07452 0.08569 0.08616 0.09841 0.12773 Eigenvalues --- 0.15103 0.15590 0.15787 0.15860 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16086 0.16179 0.16938 0.18383 Eigenvalues --- 0.19038 0.19400 0.20830 0.22017 0.22110 Eigenvalues --- 0.22385 0.22963 0.23274 0.23429 0.23999 Eigenvalues --- 0.24456 0.24660 0.24848 0.24943 0.25016 Eigenvalues --- 0.25153 0.25322 0.25827 0.26137 0.27359 Eigenvalues --- 0.27817 0.29584 0.29832 0.30668 0.31493 Eigenvalues --- 0.32942 0.33649 0.34451 0.34506 0.34537 Eigenvalues --- 0.34631 0.34692 0.34802 0.35337 0.35419 Eigenvalues --- 0.35426 0.35470 0.35493 0.35497 0.35667 Eigenvalues --- 0.35810 0.35966 0.36089 0.36639 0.36969 Eigenvalues --- 0.40287 0.40425 0.41057 0.41977 0.42455 Eigenvalues --- 0.43002 0.44615 0.45512 0.46009 0.46770 Eigenvalues --- 0.46890 0.46966 0.47596 0.47801 0.48091 Eigenvalues --- 0.48421 0.49223 0.49399 0.51086 0.51670 Eigenvalues --- 0.52560 0.53963 0.54391 0.56529 0.59613 Eigenvalues --- 0.63212 0.68034 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.30904474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79450634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00001 -0.00001 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56102 0.00000 0.00000 -0.00000 -0.00000 -1.56102 D15 2.57659 0.00000 0.00000 -0.00000 -0.00000 2.57659 D16 0.53645 0.00000 0.00000 -0.00000 -0.00000 0.53645 D17 1.54052 0.00000 0.00000 -0.00000 -0.00000 1.54051 D18 -0.60506 -0.00000 0.00000 -0.00001 -0.00001 -0.60506 D19 -2.64520 -0.00000 0.00000 -0.00001 -0.00001 -2.64521 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 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0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000018 0.000004 NO Predicted change in Energy=-3.811732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976527 6.695296 2 9 0 -1.994931 10.815073 2.800234 3 9 0 2.386818 9.360406 -0.036210 4 8 0 1.081047 8.426423 4.479423 5 7 0 1.111865 11.203945 5.090593 6 7 0 2.122274 10.931470 5.941116 7 7 0 2.691578 12.622671 4.553007 8 7 0 -0.489687 7.380877 6.490437 9 7 0 3.765490 4.212501 11.970514 10 6 0 3.042672 11.807011 5.579364 11 6 0 1.468312 12.209215 4.271962 12 6 0 -0.110363 10.433905 5.116129 13 6 0 -0.055275 9.193677 4.184158 14 6 0 -1.352878 8.342779 4.378974 15 6 0 -1.366042 7.118864 3.456102 16 6 0 -1.475984 7.894146 5.808417 17 6 0 -2.183966 7.277324 8.050458 18 6 0 -0.864677 7.031815 7.769166 19 6 0 2.980422 4.692569 11.260200 20 6 0 0.122897 6.437262 8.679394 21 6 0 -0.115374 6.360395 10.059261 22 6 0 0.815471 5.786776 10.908719 23 6 0 2.015191 5.282262 10.387344 24 6 0 2.268718 5.360287 9.011660 25 6 0 1.328093 5.933268 8.170917 26 6 0 0.068879 9.646686 2.734785 27 6 0 1.185276 9.289557 1.978180 28 6 0 1.299767 9.720093 0.665687 29 6 0 0.335902 10.505884 0.054372 30 6 0 -0.782584 10.869148 0.796876 31 6 0 -0.895172 10.438620 2.108437 32 1 0 3.999951 11.861928 6.080465 33 1 0 0.813908 12.605647 3.508084 34 1 0 0.898236 7.980059 5.329388 35 1 0 -2.211526 8.977199 4.142403 36 1 0 -2.733965 7.069948 8.957243 37 1 0 -1.029267 6.767087 10.479596 38 1 0 0.623754 5.734275 11.974967 39 1 0 3.197125 4.969670 8.608948 40 1 0 1.518964 5.987387 7.104989 41 1 0 1.958253 8.675595 2.423273 42 1 0 0.459443 10.823643 -0.974774 43 1 0 -1.569418 11.482009 0.371154 44 1 0 -0.941488 11.084447 4.839078 45 1 0 -0.251445 10.109589 6.148628 46 1 0 -0.485093 6.498890 3.638090 47 1 0 -2.260450 6.516998 3.635702 48 1 0 -1.365592 7.427201 2.407760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916186 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634529 4.241103 4.792525 0.000000 5 N 5.441320 3.879323 5.595377 2.844135 0.000000 6 N 5.930905 5.179774 6.186004 3.081552 1.348539 7 N 7.626739 5.320055 5.638808 4.495300 2.190268 8 N 2.553706 5.260898 7.402022 2.757635 4.374972 9 N 9.342828 12.683471 13.136327 9.004434 10.161463 10 C 7.211373 5.838231 6.160413 4.060323 2.081009 11 C 6.590745 4.012937 5.245924 3.808219 1.344537 12 C 4.083933 3.010025 5.825368 2.419677 1.444803 13 C 4.031227 2.882089 4.878844 1.402528 2.494999 14 C 2.845483 3.002813 5.874925 2.437432 3.842867 15 C 3.712545 3.806261 5.595062 2.957218 5.049701 16 C 1.734644 4.224959 7.157571 2.930520 4.262277 17 C 1.713058 6.333739 9.519743 4.973231 5.919600 18 C 2.540648 6.346715 8.770316 4.068561 5.337428 19 C 8.183196 11.567636 12.237236 7.970460 9.162618 20 C 3.979691 7.629871 9.467410 4.744952 6.048043 21 C 4.695275 8.721832 10.824951 6.069143 7.046542 22 C 6.069271 9.946338 11.620303 6.955151 7.955134 23 C 6.759253 10.210646 11.199100 6.757359 7.996117 24 C 6.292593 9.301355 9.893374 5.599369 7.131719 25 C 4.977814 7.982402 8.956735 4.461388 6.108616 26 C 5.260836 2.372492 3.623977 2.357390 3.010433 27 C 6.418394 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670858 29 C 7.835311 3.614989 2.350868 4.945753 5.143241 30 C 6.922378 2.342254 3.607692 4.795954 4.705001 31 C 5.602075 1.352690 4.066142 3.684555 3.675211 32 H 7.998612 6.913352 6.802465 4.783936 3.123112 33 H 6.772249 3.405405 5.056446 4.298927 2.134920 34 H 4.097117 4.775388 5.736800 0.977293 3.239768 35 H 2.843512 2.286069 6.225144 3.355290 4.111252 36 H 2.447740 7.244369 10.599567 6.036987 6.843342 37 H 4.419135 8.734488 11.356809 6.573348 7.301473 38 H 6.765953 10.809613 12.669869 7.977466 8.806256 39 H 7.118198 9.739986 9.730052 5.786182 7.456092 40 H 4.921979 7.361041 7.945260 3.610301 5.606782 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869011 4.502745 2.595523 5.990102 6.112198 43 H 7.364061 2.554662 4.507654 5.765365 5.435044 44 H 4.146956 2.310668 6.149664 3.359328 2.072149 45 H 3.494197 3.840467 6.765643 2.719344 2.043445 46 H 4.204441 4.648768 5.471437 2.622216 5.176638 47 H 3.462227 4.386565 6.570008 3.939971 5.954552 48 H 4.608817 3.468109 4.877587 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441937 6.430434 0.000000 9 N 9.175966 11.265153 7.627345 0.000000 10 C 1.320821 1.357194 5.735702 9.952179 0.000000 11 C 2.201448 1.321481 5.662882 11.335439 2.085588 12 C 2.431634 3.599816 3.369508 10.035472 3.470106 13 C 3.293713 4.408997 2.965447 10.001884 4.286419 14 C 4.606332 5.891128 2.475607 10.044320 5.723871 15 C 5.734075 6.925271 3.169201 10.357354 6.776705 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028749 8.035909 2.305422 7.756030 7.344530 18 C 5.241274 7.365345 1.377538 6.858447 6.547145 19 C 8.243358 10.390206 6.482229 1.162473 9.104453 20 C 5.629706 7.866669 2.461138 5.389760 6.853429 21 C 6.546825 8.798518 3.730684 4.829848 7.727119 22 C 7.269986 9.520731 4.875019 3.508327 8.343002 23 C 7.189851 9.400989 5.085714 2.591209 8.169746 24 C 6.363001 8.532329 4.248312 3.508925 7.344380 25 C 5.530349 7.726350 2.867736 4.831033 6.645058 26 C 4.018416 4.363596 4.421629 11.335519 4.647804 27 C 4.390752 4.473067 5.177743 11.501337 4.770327 28 C 5.474861 5.047113 6.527004 12.814542 5.615796 29 C 6.166523 5.501610 7.202097 13.905510 6.288487 30 C 5.908070 5.408619 6.683596 13.778466 6.195511 31 C 4.902786 4.859092 5.358743 12.559733 5.424615 32 H 2.100201 2.150279 6.356473 9.657194 1.081898 33 H 3.230222 2.148906 6.155648 12.278822 3.145697 34 H 3.253200 5.037131 1.906144 8.155991 4.393934 35 H 5.082949 6.123601 3.320578 10.941042 6.138346 36 H 6.898655 8.925612 3.349417 7.712828 8.198742 37 H 6.918967 9.124528 4.072011 5.633688 8.123657 38 H 8.103318 10.334960 5.833620 3.490891 9.145110 39 H 6.619342 8.676097 4.888209 3.492345 7.480071 40 H 5.114934 7.205181 2.520748 5.645390 6.206227 41 H 4.182236 4.544550 4.920419 10.692760 4.576313 42 H 7.113801 6.226980 8.275437 14.906966 7.113143 43 H 6.704935 6.078247 7.445181 14.691907 6.964370 44 H 3.259529 3.955646 4.080139 10.965248 4.116267 45 H 2.520534 4.186045 2.760337 9.209005 3.749201 46 H 5.634720 6.959095 2.985600 9.629347 6.662569 47 H 6.634062 7.914751 3.468631 10.540008 7.738551 48 H 6.076983 6.932217 4.175836 11.318506 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552344 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965562 2.519010 1.503241 2.479220 17 C 7.206921 4.782690 4.811654 3.912250 4.669284 18 C 6.669239 4.379704 4.263925 3.667474 4.342979 19 C 10.374098 8.959101 8.918844 8.913629 9.256489 20 C 7.385868 5.359517 5.276051 4.929758 5.473965 21 C 8.379116 6.405315 6.522878 6.142225 6.763221 22 C 9.258535 7.483788 7.588471 7.339786 7.878766 23 C 9.256330 7.670926 7.620072 7.537318 7.927670 24 C 8.367390 6.824719 6.587913 6.593406 6.867918 25 C 7.389792 5.626422 5.332750 5.231843 5.558191 26 C 3.299679 2.514486 1.523586 2.534743 2.994859 27 C 3.723701 3.582588 2.532686 3.619727 3.661337 28 C 4.385129 4.722756 3.806953 4.766762 4.653961 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351843 4.392865 3.848359 4.420317 4.634279 31 C 3.660861 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211565 6.628142 7.627440 33 H 1.081163 2.855967 3.585261 4.860602 5.904208 34 H 4.396464 2.661599 1.921875 2.470297 3.062322 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125457 5.740527 5.870941 4.948540 5.668876 37 H 8.624927 6.561761 6.816856 6.309129 7.040357 38 H 10.098238 8.346802 8.551330 8.271063 8.857056 39 H 8.614479 7.279912 6.928138 7.069163 7.210641 40 H 6.836648 5.136321 4.614085 4.607223 4.787262 41 H 4.017980 3.823912 2.724596 3.859938 3.813278 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997293 5.073672 4.697669 5.095515 5.347458 44 H 2.719165 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068394 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707091 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025743 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541120 4.942200 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485247 3.716610 1.401804 26 C 3.860726 6.240638 5.749267 10.281199 6.755864 27 C 4.868284 7.230037 6.544863 10.512409 7.360061 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573671 8.983916 8.545678 12.898011 9.538872 30 C 5.869155 8.214592 7.958938 12.719728 9.088212 31 C 4.527863 6.852912 6.606898 11.480073 7.760464 32 H 6.767805 7.946087 7.060192 8.903303 7.156325 33 H 5.721309 7.616524 7.214019 11.287421 8.078918 34 H 2.423587 4.171095 3.155875 7.093491 3.768808 35 H 2.118874 4.261834 4.330350 9.796806 5.699570 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825944 2.737586 2.728296 4.581547 2.162636 38 H 6.862965 5.066168 4.646267 2.673935 3.406736 39 H 6.183323 5.881608 4.632052 2.674487 3.407296 40 H 3.779754 4.033551 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893309 42 H 7.638031 10.050812 9.622253 13.915458 10.609268 43 H 6.515007 8.776603 8.662071 13.615023 9.866116 44 H 3.376881 5.133313 5.001514 9.872602 6.121868 45 H 2.554101 3.920883 3.531981 8.118943 4.475589 46 H 2.763860 4.791777 4.182569 8.565579 5.078208 47 H 2.689352 4.480404 4.393034 9.430178 5.579026 48 H 3.434340 5.703705 5.399252 10.233853 6.521424 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070254 9.022083 7.912754 6.702733 27 C 8.693420 9.600039 9.352070 8.129136 7.045216 28 C 10.076181 10.982952 10.710592 9.465836 8.406505 29 C 10.839121 11.845541 11.699425 10.509328 9.368649 30 C 10.323071 11.429508 11.446306 10.350878 9.121094 31 C 8.969705 10.100045 10.178337 9.135325 7.873676 32 H 7.939370 8.388112 8.110517 7.338966 6.830654 33 H 9.098608 10.063121 10.119252 9.214178 8.156411 34 H 5.101217 5.995522 5.840258 4.722347 3.528232 35 H 6.800789 8.069978 8.397439 7.540843 6.166307 36 H 2.928298 4.248916 5.272143 5.287035 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244295 9.036261 8.657042 7.382039 6.399443 42 H 11.916415 12.911785 12.736757 11.526084 10.407401 43 H 11.054619 12.213257 12.313015 11.263442 10.001020 44 H 7.088684 8.245773 8.555148 7.777009 6.541161 45 H 5.419227 6.517936 6.812300 6.091309 4.901658 46 H 6.433297 7.420285 7.299591 6.144522 4.914682 47 H 6.774068 7.930403 8.086430 7.124063 5.812621 48 H 7.826020 8.928289 8.927722 7.816127 6.534658 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617313 5.600735 6.418589 7.181777 7.195455 33 H 3.147779 3.670827 4.079424 4.070088 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053541 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210505 37 H 8.335473 9.140083 10.509874 11.159193 10.518689 38 H 10.049667 10.625022 12.010144 12.843353 12.381213 39 H 8.134260 8.165540 9.447851 10.583810 10.567421 40 H 5.881488 6.107360 7.446191 8.457403 8.301868 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651473 4.732552 5.438113 5.221125 47 H 4.004044 4.723081 5.635242 5.956357 5.402243 48 H 2.662849 3.187450 3.923813 4.232235 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462588 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025302 4.971953 0.000000 35 H 2.829409 7.117598 4.766681 3.474744 0.000000 36 H 7.850813 8.751261 8.539596 5.213686 5.205116 37 H 9.141905 8.402547 9.278365 5.631271 6.814862 38 H 11.035688 9.148333 10.905963 7.020157 8.938928 39 H 9.429366 7.385186 9.487185 5.010274 8.078602 40 H 7.113864 6.458730 7.565461 2.740220 5.624273 41 H 3.368889 5.262728 4.234578 3.170632 4.520336 42 H 3.389604 7.961761 4.837065 6.929716 6.060440 43 H 2.135748 7.984889 4.096722 6.552637 4.572603 44 H 2.806357 5.153964 2.677127 3.641732 2.557117 45 H 4.104363 4.598881 3.786523 2.554960 3.024759 46 H 4.246113 7.405606 6.244741 2.639688 3.062175 47 H 4.424437 8.587071 6.821995 3.871230 2.512316 48 H 3.062602 7.870491 5.725141 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305489 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301611 4.959075 4.305455 0.000000 40 H 4.763422 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801819 10.083011 7.316505 5.416448 42 H 11.087518 12.242324 13.914901 11.559049 9.475998 43 H 9.723342 11.167043 13.133732 11.532204 9.223531 44 H 6.023990 7.103713 9.055122 8.290387 6.096572 45 H 4.826038 5.525813 7.338636 6.660674 4.587104 46 H 5.803182 6.868352 8.444981 6.372337 4.036988 47 H 5.371105 6.958250 8.858591 7.544039 5.157559 48 H 6.700433 8.105764 9.917407 8.081620 5.697166 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490525 6.393290 6.056410 4.762142 4.403924 47 H 4.891522 6.870335 5.982151 4.904015 4.822615 48 H 3.550589 5.129143 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724287 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9617829989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000026 -0.000007 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2029 956. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2841 2412. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000037 0.000000606 0.000000214 2 9 0.000000302 0.000001041 0.000000635 3 9 -0.000000309 0.000000513 -0.000000036 4 8 -0.000000110 -0.000000007 -0.000000116 5 7 0.000000585 -0.000000132 0.000000392 6 7 0.000000669 -0.000000560 0.000000333 7 7 0.000000892 -0.000000472 0.000000596 8 7 -0.000000250 0.000000057 -0.000000214 9 7 -0.000000500 -0.000002013 -0.000001155 10 6 0.000000816 -0.000000598 0.000000252 11 6 0.000000880 0.000000009 0.000000550 12 6 0.000000435 0.000000111 0.000000415 13 6 0.000000035 0.000000307 0.000000160 14 6 -0.000000155 0.000000584 0.000000149 15 6 -0.000000538 0.000000778 -0.000000122 16 6 -0.000000059 0.000000397 0.000000005 17 6 -0.000000078 0.000000205 0.000000043 18 6 -0.000000183 -0.000000196 -0.000000093 19 6 -0.000000243 -0.000001788 -0.000000802 20 6 -0.000000201 -0.000000531 -0.000000338 21 6 -0.000000093 -0.000000715 -0.000000359 22 6 -0.000000231 -0.000001081 -0.000000547 23 6 -0.000000388 -0.000001294 -0.000000795 24 6 -0.000000441 -0.000001106 -0.000000826 25 6 -0.000000361 -0.000000737 -0.000000562 26 6 0.000000023 0.000000565 0.000000222 27 6 -0.000000133 0.000000442 0.000000056 28 6 -0.000000145 0.000000618 0.000000151 29 6 -0.000000035 0.000000989 0.000000349 30 6 0.000000137 0.000001115 0.000000520 31 6 0.000000170 0.000000915 0.000000485 32 1 0.000000840 -0.000001007 0.000000270 33 1 0.000000805 0.000000233 0.000000692 34 1 -0.000000186 -0.000000091 -0.000000142 35 1 -0.000000003 0.000000862 0.000000319 36 1 -0.000000019 0.000000113 0.000000035 37 1 0.000000035 -0.000000583 -0.000000190 38 1 -0.000000072 -0.000001273 -0.000000522 39 1 -0.000000567 -0.000001292 -0.000000914 40 1 -0.000000467 -0.000000592 -0.000000578 41 1 -0.000000239 0.000000175 -0.000000122 42 1 -0.000000039 0.000001140 0.000000404 43 1 0.000000240 0.000001386 0.000000714 44 1 0.000000580 0.000000440 0.000000558 45 1 0.000000439 0.000000011 0.000000368 46 1 -0.000000666 0.000000527 -0.000000296 47 1 -0.000000658 0.000000969 -0.000000125 48 1 -0.000000552 0.000000961 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000592 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 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= -9.55D-12 DEPred=-3.81D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00176 0.00296 0.00324 0.00410 0.00669 Eigenvalues --- 0.00811 0.00963 0.01128 0.01410 0.01638 Eigenvalues --- 0.01808 0.01928 0.02049 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02191 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02298 0.02425 Eigenvalues --- 0.02500 0.02536 0.03239 0.04675 0.04695 Eigenvalues --- 0.04932 0.05139 0.05483 0.05552 0.05597 Eigenvalues --- 0.05802 0.05979 0.06750 0.06909 0.07375 Eigenvalues --- 0.07448 0.08570 0.08614 0.09847 0.12773 Eigenvalues --- 0.15093 0.15591 0.15792 0.15858 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16086 0.16180 0.16921 0.18425 Eigenvalues --- 0.19046 0.19385 0.20867 0.22020 0.22164 Eigenvalues --- 0.22423 0.22964 0.23277 0.23432 0.24001 Eigenvalues --- 0.24460 0.24658 0.24847 0.24938 0.25018 Eigenvalues --- 0.25153 0.25325 0.25825 0.26156 0.27332 Eigenvalues --- 0.27821 0.29585 0.29825 0.30659 0.31494 Eigenvalues --- 0.32975 0.33661 0.34440 0.34506 0.34528 Eigenvalues --- 0.34611 0.34697 0.34799 0.35337 0.35419 Eigenvalues --- 0.35426 0.35470 0.35493 0.35497 0.35667 Eigenvalues --- 0.35810 0.35967 0.36104 0.36629 0.36975 Eigenvalues --- 0.40298 0.40439 0.41102 0.41985 0.42454 Eigenvalues --- 0.43003 0.44608 0.45512 0.46007 0.46759 Eigenvalues --- 0.46906 0.46965 0.47592 0.47787 0.48091 Eigenvalues --- 0.48416 0.49251 0.49370 0.51070 0.51713 Eigenvalues --- 0.52564 0.53961 0.54389 0.56525 0.59591 Eigenvalues --- 0.63226 0.67845 1.26562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.48854769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76491292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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 0.000141 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.476375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964471 7.976576 6.695316 2 9 0 -1.994936 10.815054 2.800220 3 9 0 2.386832 9.360406 -0.036203 4 8 0 1.081054 8.426438 4.479432 5 7 0 1.111854 11.203967 5.090581 6 7 0 2.122266 10.931506 5.941105 7 7 0 2.691551 12.622710 4.552992 8 7 0 -0.489682 7.380878 6.490443 9 7 0 3.765468 4.212426 11.970498 10 6 0 3.042654 11.807057 5.579350 11 6 0 1.468289 12.209240 4.271949 12 6 0 -0.110368 10.433917 5.116122 13 6 0 -0.055271 9.193683 4.184160 14 6 0 -1.352870 8.342781 4.378980 15 6 0 -1.366026 7.118857 3.456118 16 6 0 -1.475975 7.894159 5.808426 17 6 0 -2.183951 7.277368 8.050478 18 6 0 -0.864669 7.031831 7.769177 19 6 0 2.980406 4.692511 11.260189 20 6 0 0.122900 6.437261 8.679400 21 6 0 -0.115370 6.360386 10.059267 22 6 0 0.815468 5.786748 10.908719 23 6 0 2.015181 5.282224 10.387339 24 6 0 2.268708 5.360257 9.011655 25 6 0 1.328089 5.933257 8.170918 26 6 0 0.068883 9.646684 2.734784 27 6 0 1.185286 9.289560 1.978185 28 6 0 1.299776 9.720087 0.665689 29 6 0 0.335906 10.505865 0.054365 30 6 0 -0.782585 10.869124 0.796864 31 6 0 -0.895172 10.438605 2.108428 32 1 0 3.999933 11.861986 6.080452 33 1 0 0.813880 12.605663 3.508069 34 1 0 0.898242 7.980072 5.329395 35 1 0 -2.211521 8.977194 4.142402 36 1 0 -2.733947 7.070009 8.957268 37 1 0 -1.029259 6.767084 10.479606 38 1 0 0.623751 5.734241 11.974967 39 1 0 3.197110 4.969633 8.608939 40 1 0 1.518959 5.987382 7.104990 41 1 0 1.958268 8.675608 2.423284 42 1 0 0.459447 10.823617 -0.974783 43 1 0 -1.569423 11.481976 0.371136 44 1 0 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6.333731 9.519743 4.973227 5.919586 18 C 2.540648 6.346717 8.770318 4.068561 5.337438 19 C 8.183197 11.567654 12.237239 7.970471 9.162674 20 C 3.979691 7.629879 9.467412 4.744957 6.048069 21 C 4.695276 8.721846 10.824954 6.069148 7.046573 22 C 6.069271 9.946355 11.620306 6.955158 7.955176 23 C 6.759253 10.210662 11.199103 6.757369 7.996167 24 C 6.292593 9.301365 9.893375 5.599378 7.131766 25 C 4.977814 7.982408 8.956736 4.461395 6.108651 26 C 5.260828 2.372493 3.623977 2.357390 3.010432 27 C 6.418391 3.621696 2.346591 2.648034 3.654772 28 C 7.588151 4.075574 1.343024 4.033114 4.670855 29 C 7.835306 3.614989 2.350868 4.945754 5.143240 30 C 6.922369 2.342254 3.607692 4.795954 4.705001 31 C 5.602065 1.352690 4.066142 3.684555 3.675211 32 H 7.998587 6.913352 6.802459 4.783942 3.123112 33 H 6.772217 3.405404 5.056455 4.298936 2.134920 34 H 4.097109 4.775388 5.736799 0.977293 3.239778 35 H 2.843508 2.286065 6.225146 3.355290 4.111251 36 H 2.447740 7.244359 10.599567 6.036982 6.843323 37 H 4.419137 8.734504 11.356814 6.573353 7.301499 38 H 6.765953 10.809633 12.669874 7.977474 8.806300 39 H 7.118198 9.739995 9.730052 5.786192 7.456142 40 H 4.921979 7.361041 7.945258 3.610307 5.606812 41 H 6.555323 4.510779 2.588762 2.249296 3.771405 42 H 8.869006 4.502745 2.595523 5.990102 6.112196 43 H 7.364051 2.554662 4.507654 5.765366 5.435044 44 H 4.146924 2.310670 6.149663 3.359328 2.072148 45 H 3.494166 3.840470 6.765641 2.719343 2.043446 46 H 4.204457 4.648767 5.471446 2.622217 5.176641 47 H 3.462252 4.386560 6.570015 3.939971 5.954553 48 H 4.608831 3.468107 4.877593 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441959 6.430455 0.000000 9 N 9.176041 11.265238 7.627345 0.000000 10 C 1.320821 1.357194 5.735725 9.952268 0.000000 11 C 2.201448 1.321481 5.662901 11.335508 2.085588 12 C 2.431634 3.599816 3.369523 10.035513 3.470106 13 C 3.293714 4.409001 2.965454 10.001901 4.286422 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734076 6.925277 3.169189 10.357328 6.776709 16 C 4.710670 6.426786 1.304369 8.888139 5.981743 17 C 6.028738 8.035895 2.305422 7.756031 7.344518 18 C 5.241288 7.365357 1.377538 6.858448 6.547159 19 C 8.243428 10.390283 6.482230 1.162473 9.104535 20 C 5.629739 7.866702 2.461138 5.389761 6.853465 21 C 6.546863 8.798555 3.730686 4.829849 7.727159 22 C 7.270037 9.520784 4.875021 3.508328 8.343059 23 C 7.189913 9.401054 5.085714 2.591209 8.169816 24 C 6.363061 8.532391 4.248310 3.508925 7.344449 25 C 5.530396 7.726397 2.867734 4.831033 6.645109 26 C 4.018413 4.363599 4.421633 11.335533 4.647804 27 C 4.390746 4.473070 5.177746 11.501346 4.770325 28 C 5.474855 5.047116 6.527007 12.814550 5.615793 29 C 6.166519 5.501612 7.202099 13.905521 6.288485 30 C 5.908068 5.408621 6.683599 13.778480 6.195510 31 C 4.902785 4.859093 5.358747 12.559749 5.424614 32 H 2.100200 2.150279 6.356497 9.657297 1.081898 33 H 3.230222 2.148906 6.155664 12.278884 3.145697 34 H 3.253212 5.037147 1.906147 8.156003 4.393950 35 H 5.082950 6.123600 3.320579 10.941046 6.138346 36 H 6.898638 8.925591 3.349417 7.712829 8.198724 37 H 6.918997 9.124557 4.072015 5.633688 8.123688 38 H 8.103370 10.335014 5.833623 3.490891 9.145168 39 H 6.619408 8.676168 4.888207 3.492345 7.480149 40 H 5.114976 7.205224 2.520742 5.645390 6.206274 41 H 4.182228 4.544554 4.920423 10.692767 4.576310 42 H 7.113797 6.226983 8.275439 14.906976 7.113141 43 H 6.704934 6.078248 7.445184 14.691924 6.964369 44 H 3.259529 3.955644 4.080151 10.965290 4.116266 45 H 2.520536 4.186044 2.760355 9.209049 3.749202 46 H 5.634722 6.959105 2.985584 9.629313 6.662576 47 H 6.634063 7.914755 3.468617 10.539971 7.738555 48 H 6.076983 6.932222 4.175826 11.318480 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541661 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965558 2.519008 1.503240 2.479220 17 C 7.206907 4.782676 4.811648 3.912250 4.669290 18 C 6.669248 4.379710 4.263928 3.667474 4.342972 19 C 10.374161 8.959139 8.918860 8.913629 9.256465 20 C 7.385895 5.359535 5.276058 4.929758 5.473951 21 C 8.379148 6.405338 6.522888 6.142227 6.763208 22 C 9.258580 7.483818 7.588484 7.339788 7.878749 23 C 9.256384 7.670960 7.620086 7.537317 7.927648 24 C 8.367441 6.824750 6.587924 6.593402 6.867893 25 C 7.389830 5.626445 5.332758 5.231839 5.558169 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582586 2.532686 3.619729 3.661343 28 C 4.385133 4.722755 3.806953 4.766764 4.653966 29 C 4.687407 5.081902 4.350867 5.121835 5.093164 30 C 4.351845 4.392866 3.848358 4.420316 4.634279 31 C 3.660863 3.108403 2.562017 3.123680 3.613682 32 H 3.130573 4.456891 5.211567 6.628145 7.627444 33 H 1.081163 2.855967 3.585265 4.860602 5.904212 34 H 4.396477 2.661604 1.921875 2.470293 3.062314 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125436 5.740509 5.870934 4.948540 5.668884 37 H 8.624953 6.561782 6.816867 6.309135 7.040351 38 H 10.098285 8.346834 8.551344 8.271066 8.857040 39 H 8.614536 7.279944 6.928149 7.069158 7.210612 40 H 6.836682 5.136339 4.614089 4.607216 4.787238 41 H 4.017984 3.823909 2.724596 3.859942 3.813286 42 H 5.519593 6.129901 5.434732 6.172667 6.057267 43 H 4.997294 5.073674 4.697669 5.095513 5.347456 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240635 5.749269 10.281212 6.755869 27 C 4.868285 7.230036 6.544864 10.512417 7.360065 28 C 6.122626 8.522813 7.897537 11.846707 8.739654 29 C 6.573670 8.983913 8.545679 12.898021 9.538875 30 C 5.869153 8.214588 7.958939 12.719741 9.088217 31 C 4.527861 6.852907 6.606900 11.480088 7.760470 32 H 6.767807 7.946077 7.060208 8.903397 7.156365 33 H 5.721306 7.616508 7.214026 11.287478 8.078941 34 H 2.423583 4.171090 3.155876 7.093502 3.768813 35 H 2.118874 4.261833 4.330351 9.796810 5.699572 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737584 2.728297 4.581547 2.162636 38 H 6.862968 5.066167 4.646268 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779750 4.033554 2.685834 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746831 6.893313 42 H 7.638030 10.050809 9.622254 13.915467 10.609271 43 H 6.515004 8.776598 8.662071 13.615038 9.866122 44 H 3.376875 5.133297 5.001518 9.872641 6.121885 45 H 2.554097 3.920867 3.531988 8.118985 4.475611 46 H 2.763860 4.791782 4.182560 8.565547 5.078189 47 H 2.689353 4.480414 4.393027 9.430144 5.579008 48 H 3.434340 5.703710 5.399247 10.233829 6.521411 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030053 9.070265 9.022094 7.912762 6.702738 27 C 8.693426 9.600047 9.352077 8.129141 7.045219 28 C 10.076187 10.982959 10.710598 9.465839 8.406507 29 C 10.839129 11.845550 11.699433 10.509332 9.368650 30 C 10.323081 11.429520 11.446316 10.350884 9.121097 31 C 8.969716 10.100059 10.178349 9.135333 7.873680 32 H 7.939414 8.388176 8.110596 7.339044 6.830712 33 H 9.098636 10.063161 10.119300 9.214222 8.156444 34 H 5.101223 5.995529 5.840268 4.722356 3.528239 35 H 6.800795 8.069984 8.397443 7.540843 6.166306 36 H 2.928295 4.248914 5.272144 5.287038 4.290769 37 H 1.085026 2.132654 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244299 9.036266 8.657047 7.382043 6.399446 42 H 11.916422 12.911794 12.736764 11.526087 10.407402 43 H 11.054630 12.213271 12.313027 11.263449 10.001023 44 H 7.088708 8.245803 8.555181 7.777038 6.541182 45 H 5.419254 6.517970 6.812338 6.091344 4.901686 46 H 6.433279 7.420260 7.299561 6.144490 4.914654 47 H 6.774051 7.930380 8.086400 7.124031 5.812594 48 H 7.826010 8.928273 8.927700 7.816103 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617313 5.600733 6.418585 7.181774 7.195454 33 H 3.147785 3.670834 4.079432 4.070096 3.593731 34 H 3.193343 3.609400 4.993901 5.875525 5.631664 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294822 8.306287 9.593963 10.024510 9.210499 37 H 8.335483 9.140091 10.509881 11.159203 10.518701 38 H 10.049680 10.625030 12.010152 12.843364 12.381228 39 H 8.134267 8.165544 9.447853 10.583813 10.567426 40 H 5.881489 6.107361 7.446190 8.457401 8.301866 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929693 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651481 4.732560 5.438118 5.221127 47 H 4.004046 4.723086 5.635247 5.956359 5.402242 48 H 2.662851 3.187455 3.923818 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462588 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431179 5.025319 4.971965 0.000000 35 H 2.829408 7.117599 4.766678 3.474741 0.000000 36 H 7.850805 8.751243 8.539573 5.213681 5.205115 37 H 9.141918 8.402580 9.278388 5.631276 6.814872 38 H 11.035704 9.148397 10.906005 7.020165 8.938936 39 H 9.429373 7.385276 9.487234 5.010284 8.078600 40 H 7.113864 6.458783 7.565489 2.740227 5.624268 41 H 3.368889 5.262725 4.234585 3.170632 4.520338 42 H 3.389604 7.961757 4.837073 6.929715 6.060440 43 H 2.135748 7.984887 4.096726 6.552636 4.572600 44 H 2.806358 5.153963 2.677123 3.641735 2.557114 45 H 4.104364 4.598882 3.786521 2.554965 3.024760 46 H 4.246114 7.405614 6.244749 2.639679 3.062176 47 H 4.424435 8.587075 6.821996 3.871223 2.512315 48 H 3.062602 7.870495 5.725146 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707964 2.456688 0.000000 39 H 6.301615 4.959075 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801824 10.083016 7.316509 5.416450 42 H 11.087515 12.242334 13.914912 11.559051 9.475995 43 H 9.723335 11.167056 13.133749 11.532209 9.223528 44 H 6.023970 7.103735 9.055155 8.290417 6.096587 45 H 4.826018 5.525836 7.338671 6.660709 4.587126 46 H 5.803190 6.868340 8.444958 6.372300 4.036958 47 H 5.371119 6.958240 8.858569 7.544002 5.157530 48 H 6.700441 8.105759 9.917393 8.081591 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985943 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490536 6.393294 6.056411 4.762141 4.403923 47 H 4.891530 6.870336 5.982148 4.904012 4.822614 48 H 3.550595 5.129146 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9609040327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000040 0.000010 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2421 2211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2360 1273. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000019 0.000000544 0.000000235 2 9 0.000000354 0.000001057 0.000000613 3 9 -0.000000285 0.000000483 -0.000000058 4 8 -0.000000072 0.000000027 -0.000000138 5 7 0.000000617 -0.000000128 0.000000450 6 7 0.000000601 -0.000000472 0.000000288 7 7 0.000000987 -0.000000406 0.000000503 8 7 -0.000000093 -0.000000039 -0.000000091 9 7 -0.000000418 -0.000002025 -0.000001082 10 6 0.000000816 -0.000000731 0.000000353 11 6 0.000000688 -0.000000121 0.000000578 12 6 0.000000510 0.000000201 0.000000319 13 6 0.000000043 0.000000399 0.000000119 14 6 -0.000000164 0.000000574 0.000000109 15 6 -0.000000536 0.000000822 -0.000000053 16 6 -0.000000284 0.000000384 0.000000090 17 6 -0.000000075 0.000000121 -0.000000092 18 6 -0.000000105 -0.000000084 -0.000000139 19 6 -0.000000447 -0.000001681 -0.000000999 20 6 -0.000000212 -0.000000535 -0.000000388 21 6 -0.000000115 -0.000000733 -0.000000394 22 6 -0.000000107 -0.000001134 -0.000000531 23 6 -0.000000339 -0.000001301 -0.000000721 24 6 -0.000000445 -0.000001133 -0.000000740 25 6 -0.000000427 -0.000000725 -0.000000563 26 6 0.000000028 0.000000552 0.000000226 27 6 -0.000000128 0.000000403 0.000000062 28 6 -0.000000208 0.000000668 0.000000133 29 6 0.000000023 0.000000980 0.000000362 30 6 0.000000135 0.000001126 0.000000567 31 6 0.000000079 0.000000939 0.000000447 32 1 0.000000898 -0.000001022 0.000000261 33 1 0.000000819 0.000000258 0.000000705 34 1 -0.000000115 -0.000000204 -0.000000054 35 1 -0.000000006 0.000000867 0.000000329 36 1 -0.000000030 0.000000120 0.000000017 37 1 0.000000049 -0.000000579 -0.000000193 38 1 -0.000000070 -0.000001249 -0.000000540 39 1 -0.000000580 -0.000001263 -0.000000907 40 1 -0.000000464 -0.000000586 -0.000000571 41 1 -0.000000262 0.000000138 -0.000000122 42 1 -0.000000040 0.000001142 0.000000408 43 1 0.000000254 0.000001399 0.000000715 44 1 0.000000546 0.000000419 0.000000619 45 1 0.000000470 0.000000040 0.000000335 46 1 -0.000000655 0.000000537 -0.000000289 47 1 -0.000000663 0.000000961 -0.000000129 48 1 -0.000000554 0.000000986 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000592 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 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= 2.18D-11 DEPred=-8.48D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00179 0.00297 0.00324 0.00410 0.00676 Eigenvalues --- 0.00815 0.00959 0.01131 0.01410 0.01638 Eigenvalues --- 0.01808 0.01930 0.02052 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02298 0.02422 Eigenvalues --- 0.02499 0.02542 0.03237 0.04668 0.04694 Eigenvalues --- 0.04919 0.05139 0.05477 0.05554 0.05596 Eigenvalues --- 0.05815 0.05971 0.06749 0.06898 0.07363 Eigenvalues --- 0.07444 0.08563 0.08606 0.09843 0.12777 Eigenvalues --- 0.15119 0.15585 0.15795 0.15858 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16086 0.16175 0.16942 0.18394 Eigenvalues --- 0.19012 0.19390 0.20864 0.22020 0.22123 Eigenvalues --- 0.22412 0.22961 0.23277 0.23430 0.23999 Eigenvalues --- 0.24441 0.24662 0.24847 0.24941 0.25012 Eigenvalues --- 0.25149 0.25316 0.25822 0.26133 0.27372 Eigenvalues --- 0.27822 0.29577 0.29824 0.30661 0.31495 Eigenvalues --- 0.32965 0.33659 0.34436 0.34505 0.34523 Eigenvalues --- 0.34610 0.34700 0.34797 0.35337 0.35419 Eigenvalues --- 0.35426 0.35469 0.35493 0.35497 0.35667 Eigenvalues --- 0.35810 0.35966 0.36093 0.36624 0.36971 Eigenvalues --- 0.40270 0.40358 0.41085 0.41981 0.42454 Eigenvalues --- 0.43003 0.44624 0.45513 0.45992 0.46751 Eigenvalues --- 0.46903 0.46964 0.47596 0.47784 0.48090 Eigenvalues --- 0.48408 0.49196 0.49406 0.51059 0.51626 Eigenvalues --- 0.52552 0.53962 0.54376 0.56532 0.59598 Eigenvalues --- 0.63208 0.67813 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.09603588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78978235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.006952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976537 6.695300 2 9 0 -1.994932 10.815069 2.800231 3 9 0 2.386821 9.360406 -0.036208 4 8 0 1.081047 8.426426 4.479425 5 7 0 1.111863 11.203948 5.090592 6 7 0 2.122271 10.931477 5.941116 7 7 0 2.691575 12.622676 4.553004 8 7 0 -0.489687 7.380877 6.490438 9 7 0 3.765488 4.212489 11.970510 10 6 0 3.042668 11.807018 5.579363 11 6 0 1.468309 12.209218 4.271959 12 6 0 -0.110364 10.433907 5.116128 13 6 0 -0.055275 9.193678 4.184159 14 6 0 -1.352877 8.342780 4.378975 15 6 0 -1.366040 7.118863 3.456105 16 6 0 -1.475983 7.894148 5.808418 17 6 0 -2.183963 7.277333 8.050462 18 6 0 -0.864676 7.031818 7.769168 19 6 0 2.980421 4.692560 11.260197 20 6 0 0.122897 6.437262 8.679394 21 6 0 -0.115373 6.360392 10.059262 22 6 0 0.815471 5.786770 10.908718 23 6 0 2.015190 5.282256 10.387342 24 6 0 2.268717 5.360283 9.011659 25 6 0 1.328093 5.933268 8.170917 26 6 0 0.068879 9.646685 2.734785 27 6 0 1.185277 9.289558 1.978181 28 6 0 1.299769 9.720092 0.665688 29 6 0 0.335904 10.505881 0.054371 30 6 0 -0.782584 10.869143 0.796873 31 6 0 -0.895172 10.438617 2.108435 32 1 0 3.999947 11.861937 6.080466 33 1 0 0.813906 12.605647 3.508079 34 1 0 0.898237 7.980061 5.329389 35 1 0 -2.211526 8.977198 4.142403 36 1 0 -2.733962 7.069961 8.957248 37 1 0 -1.029267 6.767084 10.479597 38 1 0 0.623754 5.734267 11.974966 39 1 0 3.197123 4.969667 8.608945 40 1 0 1.518964 5.987389 7.104989 41 1 0 1.958256 8.675597 2.423276 42 1 0 0.459445 10.823638 -0.974775 43 1 0 -1.569419 11.482003 0.371150 44 1 0 -0.941490 11.084448 4.839075 45 1 0 -0.251447 10.109593 6.148627 46 1 0 -0.485091 6.498890 3.638093 47 1 0 -2.260448 6.516996 3.635705 48 1 0 -1.365590 7.427199 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792525 0.000000 5 N 5.441314 3.879324 5.595376 2.844135 0.000000 6 N 5.930899 5.179775 6.186004 3.081553 1.348539 7 N 7.626733 5.320056 5.638807 4.495300 2.190268 8 N 2.553706 5.260899 7.402022 2.757635 4.374975 9 N 9.342829 12.683474 13.136325 9.004435 10.161472 10 C 7.211367 5.838232 6.160413 4.060324 2.081009 11 C 6.590739 4.012938 5.245922 3.808219 1.344537 12 C 4.083928 3.010026 5.825367 2.419677 1.444803 13 C 4.031225 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842867 15 C 3.712549 3.806260 5.595063 2.957219 5.049701 16 C 1.734644 4.224959 7.157571 2.930520 4.262277 17 C 1.713058 6.333738 9.519742 4.973230 5.919596 18 C 2.540648 6.346716 8.770316 4.068560 5.337429 19 C 8.183197 11.567639 12.237234 7.970461 9.162626 20 C 3.979691 7.629873 9.467410 4.744952 6.048046 21 C 4.695275 8.721835 10.824951 6.069143 7.046547 22 C 6.069271 9.946342 11.620302 6.955151 7.955141 23 C 6.759253 10.210649 11.199098 6.757360 7.996125 24 C 6.292593 9.301356 9.893372 5.599369 7.131725 25 C 4.977814 7.982402 8.956734 4.461388 6.108620 26 C 5.260835 2.372492 3.623977 2.357390 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670858 29 C 7.835311 3.614989 2.350868 4.945753 5.143241 30 C 6.922377 2.342254 3.607692 4.795954 4.705001 31 C 5.602074 1.352690 4.066142 3.684555 3.675212 32 H 7.998606 6.913353 6.802465 4.783936 3.123112 33 H 6.772244 3.405406 5.056444 4.298927 2.134920 34 H 4.097115 4.775388 5.736799 0.977293 3.239770 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036986 6.843337 37 H 4.419136 8.734492 11.356810 6.573349 7.301478 38 H 6.765953 10.809617 12.669869 7.977467 8.806264 39 H 7.118198 9.739986 9.730049 5.786182 7.456098 40 H 4.921979 7.361039 7.945257 3.610299 5.606784 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869011 4.502745 2.595523 5.990102 6.112198 43 H 7.364060 2.554662 4.507654 5.765365 5.435045 44 H 4.146950 2.310669 6.149663 3.359328 2.072149 45 H 3.494190 3.840468 6.765643 2.719344 2.043445 46 H 4.204445 4.648767 5.471438 2.622217 5.176638 47 H 3.462232 4.386564 6.570009 3.939971 5.954552 48 H 4.608820 3.468107 4.877588 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430437 0.000000 9 N 9.175976 11.265164 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952190 0.000000 11 C 2.201448 1.321481 5.662885 11.335448 2.085588 12 C 2.431634 3.599816 3.369511 10.035478 3.470106 13 C 3.293714 4.408997 2.965448 10.001887 4.286420 14 C 4.606332 5.891128 2.475606 10.044320 5.723871 15 C 5.734076 6.925271 3.169199 10.357349 6.776706 16 C 4.710670 6.426786 1.304369 8.888138 5.981741 17 C 6.028745 8.035905 2.305422 7.756030 7.344526 18 C 5.241275 7.365345 1.377538 6.858448 6.547146 19 C 8.243368 10.390216 6.482229 1.162473 9.104463 20 C 5.629710 7.866673 2.461138 5.389761 6.853433 21 C 6.546831 8.798524 3.730684 4.829849 7.727124 22 C 7.269994 9.520739 4.875020 3.508328 8.343010 23 C 7.189860 9.400997 5.085714 2.591209 8.169755 24 C 6.363008 8.532335 4.248311 3.508925 7.344388 25 C 5.530355 7.726354 2.867736 4.831033 6.645063 26 C 4.018416 4.363596 4.421630 11.335520 4.647805 27 C 4.390752 4.473066 5.177743 11.501336 4.770327 28 C 5.474861 5.047113 6.527005 12.814541 5.615796 29 C 6.166524 5.501610 7.202097 13.905510 6.288488 30 C 5.908071 5.408620 6.683596 13.778467 6.195512 31 C 4.902787 4.859093 5.358744 12.559735 5.424616 32 H 2.100201 2.150279 6.356476 9.657207 1.081898 33 H 3.230222 2.148906 6.155651 12.278830 3.145697 34 H 3.253202 5.037133 1.906144 8.155992 4.393936 35 H 5.082949 6.123601 3.320578 10.941042 6.138346 36 H 6.898649 8.925606 3.349417 7.712829 8.198736 37 H 6.918971 9.124533 4.072012 5.633688 8.123662 38 H 8.103326 10.334968 5.833621 3.490891 9.145118 39 H 6.619350 8.676104 4.888208 3.492345 7.480080 40 H 5.114938 7.205184 2.520746 5.645390 6.206231 41 H 4.182235 4.544549 4.920420 10.692759 4.576312 42 H 7.113802 6.226981 8.275437 14.906966 7.113144 43 H 6.704937 6.078248 7.445182 14.691909 6.964371 44 H 3.259529 3.955646 4.080142 10.965255 4.116267 45 H 2.520534 4.186045 2.760341 9.209013 3.749201 46 H 5.634720 6.959096 2.985597 9.629341 6.662570 47 H 6.634062 7.914751 3.468628 10.540001 7.738551 48 H 6.076984 6.932217 4.175834 11.318501 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552344 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206918 4.782687 4.811652 3.912250 4.669286 18 C 6.669240 4.379705 4.263926 3.667474 4.342978 19 C 10.374106 8.959107 8.918846 8.913629 9.256485 20 C 7.385871 5.359520 5.276052 4.929758 5.473963 21 C 8.379122 6.405320 6.522879 6.142225 6.763218 22 C 9.258542 7.483793 7.588473 7.339786 7.878763 23 C 9.256338 7.670932 7.620074 7.537317 7.927666 24 C 8.367395 6.824723 6.587914 6.593405 6.867914 25 C 7.389796 5.626424 5.332750 5.231842 5.558187 26 C 3.299679 2.514486 1.523586 2.534743 2.994859 27 C 3.723700 3.582587 2.532686 3.619728 3.661338 28 C 4.385128 4.722756 3.806953 4.766762 4.653962 29 C 4.687404 5.081901 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848359 4.420317 4.634278 31 C 3.660862 3.108402 2.562017 3.123681 3.613682 32 H 3.130574 4.456891 5.211565 6.628142 7.627440 33 H 1.081163 2.855967 3.585261 4.860602 5.904208 34 H 4.396465 2.661601 1.921875 2.470297 3.062320 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125452 5.740523 5.870939 4.948540 5.668878 37 H 8.624933 6.561766 6.816859 6.309131 7.040356 38 H 10.098246 8.346808 8.551332 8.271063 8.857053 39 H 8.614485 7.279916 6.928138 7.069161 7.210636 40 H 6.836650 5.136322 4.614084 4.607221 4.787258 41 H 4.017979 3.823911 2.724595 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997294 5.073673 4.697669 5.095515 5.347457 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068394 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707091 3.511155 2.170166 1.092915 48 H 5.862928 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485247 3.716610 1.401804 26 C 3.860726 6.240637 5.749267 10.281200 6.755864 27 C 4.868284 7.230036 6.544862 10.512408 7.360061 28 C 6.122626 8.522814 7.897536 11.846699 8.739651 29 C 6.573671 8.983915 8.545677 12.898012 9.538872 30 C 5.869155 8.214592 7.958938 12.719729 9.088212 31 C 4.527862 6.852911 6.606898 11.480075 7.760465 32 H 6.767804 7.946083 7.060193 8.903315 7.156329 33 H 5.721309 7.616521 7.214020 11.287429 8.078921 34 H 2.423586 4.171093 3.155875 7.093492 3.768808 35 H 2.118874 4.261834 4.330350 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825945 2.737586 2.728296 4.581547 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183322 5.881609 4.632052 2.674487 3.407296 40 H 3.779753 4.033552 2.685834 4.591099 2.151776 41 H 4.885064 7.125893 6.264943 9.746824 6.893309 42 H 7.638031 10.050811 9.622253 13.915458 10.609268 43 H 6.515007 8.776602 8.662071 13.615025 9.866117 44 H 3.376880 5.133310 5.001515 9.872609 6.121871 45 H 2.554100 3.920879 3.531983 8.118950 4.475593 46 H 2.763860 4.791778 4.182568 8.565574 5.078205 47 H 2.689352 4.480407 4.393033 9.430172 5.579023 48 H 3.434340 5.703706 5.399251 10.233849 6.521422 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030046 9.070255 9.022084 7.912754 6.702732 27 C 8.693421 9.600040 9.352070 8.129135 7.045215 28 C 10.076182 10.982952 10.710592 9.465834 8.406504 29 C 10.839122 11.845542 11.699426 10.509327 9.368647 30 C 10.323073 11.429510 11.446307 10.350878 9.121093 31 C 8.969707 10.100048 10.178338 9.135325 7.873676 32 H 7.939375 8.388121 8.110527 7.338975 6.830660 33 H 9.098613 10.063128 10.119259 9.214183 8.156414 34 H 5.101218 5.995522 5.840259 4.722347 3.528232 35 H 6.800790 8.069979 8.397439 7.540842 6.166307 36 H 2.928298 4.248916 5.272144 5.287037 4.290766 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244294 9.036261 8.657041 7.382038 6.399442 42 H 11.916416 12.911786 12.736757 11.526083 10.407400 43 H 11.054621 12.213260 12.313017 11.263442 10.001020 44 H 7.088690 8.245779 8.555154 7.777014 6.541164 45 H 5.419233 6.517943 6.812307 6.091315 4.901662 46 H 6.433294 7.420280 7.299586 6.144517 4.914677 47 H 6.774065 7.930399 8.086425 7.124058 5.812617 48 H 7.826018 8.928286 8.927718 7.816123 6.534655 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617314 5.600736 6.418589 7.181778 7.195456 33 H 3.147778 3.670825 4.079422 4.070087 3.593726 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024513 9.210504 37 H 8.335475 9.140085 10.509875 11.159195 10.518692 38 H 10.049669 10.625023 12.010145 12.843355 12.381215 39 H 8.134259 8.165538 9.447848 10.583808 10.567420 40 H 5.881486 6.107358 7.446189 8.457401 8.301866 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651474 4.732553 5.438113 5.221125 47 H 4.004044 4.723082 5.635243 5.956357 5.402243 48 H 2.662849 3.187451 3.923814 4.232235 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462590 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025305 4.971954 0.000000 35 H 2.829409 7.117598 4.766681 3.474743 0.000000 36 H 7.850811 8.751254 8.539592 5.213685 5.205116 37 H 9.141909 8.402552 9.278371 5.631272 6.814864 38 H 11.035691 9.148342 10.905971 7.020159 8.938929 39 H 9.429366 7.385196 9.487189 5.010274 8.078601 40 H 7.113862 6.458734 7.565462 2.740219 5.624272 41 H 3.368889 5.262728 4.234575 3.170632 4.520336 42 H 3.389604 7.961762 4.837064 6.929716 6.060441 43 H 2.135748 7.984890 4.096723 6.552637 4.572603 44 H 2.806357 5.153964 2.677127 3.641733 2.557116 45 H 4.104363 4.598881 3.786523 2.554962 3.024759 46 H 4.246112 7.405607 6.244740 2.639686 3.062175 47 H 4.424436 8.587071 6.821994 3.871229 2.512316 48 H 3.062602 7.870492 5.725140 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305486 0.000000 38 H 4.707967 2.456688 0.000000 39 H 6.301612 4.959074 4.305455 0.000000 40 H 4.763423 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801819 10.083011 7.316503 5.416446 42 H 11.087517 12.242326 13.914902 11.559047 9.475995 43 H 9.723341 11.167046 13.133736 11.532203 9.223528 44 H 6.023986 7.103719 9.055129 8.290391 6.096574 45 H 4.826033 5.525818 7.338643 6.660679 4.587107 46 H 5.803184 6.868350 8.444977 6.372330 4.036983 47 H 5.371109 6.958248 8.858587 7.544033 5.157555 48 H 6.700435 8.105763 9.917404 8.081614 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393290 6.056410 4.762142 4.403924 47 H 4.891523 6.870335 5.982151 4.904015 4.822615 48 H 3.550590 5.129144 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9617201452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000032 -0.000009 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3118 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1107 585. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000057 0.000000600 0.000000199 2 9 0.000000292 0.000001044 0.000000642 3 9 -0.000000312 0.000000511 -0.000000036 4 8 -0.000000136 -0.000000016 -0.000000095 5 7 0.000000566 -0.000000057 0.000000316 6 7 0.000000730 -0.000000611 0.000000405 7 7 0.000000798 -0.000000466 0.000000541 8 7 -0.000000236 0.000000084 -0.000000252 9 7 -0.000000452 -0.000002048 -0.000001110 10 6 0.000000797 -0.000000617 0.000000259 11 6 0.000000954 0.000000049 0.000000547 12 6 0.000000377 0.000000070 0.000000418 13 6 0.000000073 0.000000295 0.000000175 14 6 -0.000000155 0.000000565 0.000000170 15 6 -0.000000527 0.000000767 -0.000000131 16 6 -0.000000069 0.000000440 0.000000004 17 6 -0.000000107 0.000000214 0.000000052 18 6 -0.000000208 -0.000000208 -0.000000078 19 6 -0.000000493 -0.000001634 -0.000001032 20 6 -0.000000191 -0.000000534 -0.000000341 21 6 -0.000000080 -0.000000733 -0.000000281 22 6 -0.000000079 -0.000001143 -0.000000590 23 6 -0.000000314 -0.000001336 -0.000000714 24 6 -0.000000452 -0.000001122 -0.000000662 25 6 -0.000000296 -0.000000767 -0.000000567 26 6 0.000000025 0.000000564 0.000000222 27 6 -0.000000143 0.000000451 0.000000059 28 6 -0.000000143 0.000000621 0.000000146 29 6 -0.000000039 0.000000982 0.000000348 30 6 0.000000138 0.000001122 0.000000509 31 6 0.000000199 0.000000906 0.000000490 32 1 0.000000846 -0.000001010 0.000000274 33 1 0.000000824 0.000000214 0.000000723 34 1 -0.000000192 -0.000000061 -0.000000177 35 1 -0.000000001 0.000000859 0.000000320 36 1 -0.000000023 0.000000102 0.000000041 37 1 0.000000019 -0.000000575 -0.000000196 38 1 -0.000000085 -0.000001261 -0.000000557 39 1 -0.000000595 -0.000001279 -0.000000925 40 1 -0.000000477 -0.000000593 -0.000000589 41 1 -0.000000242 0.000000175 -0.000000125 42 1 -0.000000040 0.000001141 0.000000407 43 1 0.000000240 0.000001390 0.000000714 44 1 0.000000595 0.000000438 0.000000566 45 1 0.000000441 0.000000013 0.000000370 46 1 -0.000000676 0.000000532 -0.000000300 47 1 -0.000000658 0.000000968 -0.000000127 48 1 -0.000000554 0.000000956 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000039 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= -1.64D-11 DEPred=-6.01D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00177 0.00295 0.00324 0.00410 0.00666 Eigenvalues --- 0.00809 0.00965 0.01132 0.01410 0.01638 Eigenvalues --- 0.01808 0.01928 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02192 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02425 Eigenvalues --- 0.02500 0.02537 0.03240 0.04675 0.04694 Eigenvalues --- 0.04930 0.05141 0.05477 0.05551 0.05597 Eigenvalues --- 0.05804 0.05983 0.06748 0.06911 0.07373 Eigenvalues --- 0.07444 0.08530 0.08592 0.09854 0.12774 Eigenvalues --- 0.15093 0.15586 0.15788 0.15853 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16086 0.16172 0.16918 0.18444 Eigenvalues --- 0.19037 0.19374 0.20874 0.22018 0.22173 Eigenvalues --- 0.22448 0.22959 0.23273 0.23433 0.23991 Eigenvalues --- 0.24443 0.24659 0.24847 0.24937 0.25013 Eigenvalues --- 0.25149 0.25310 0.25817 0.26147 0.27337 Eigenvalues --- 0.27821 0.29579 0.29814 0.30647 0.31495 Eigenvalues --- 0.32983 0.33666 0.34444 0.34505 0.34531 Eigenvalues --- 0.34630 0.34700 0.34797 0.35337 0.35419 Eigenvalues --- 0.35426 0.35470 0.35493 0.35497 0.35667 Eigenvalues --- 0.35813 0.35966 0.36103 0.36659 0.36973 Eigenvalues --- 0.40288 0.40337 0.41055 0.41968 0.42457 Eigenvalues --- 0.43003 0.44614 0.45511 0.46044 0.46757 Eigenvalues --- 0.46891 0.46965 0.47593 0.47777 0.48088 Eigenvalues --- 0.48394 0.49194 0.49402 0.50998 0.51664 Eigenvalues --- 0.52581 0.53960 0.54382 0.56528 0.59598 Eigenvalues --- 0.63213 0.67869 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.61024355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76897943D-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 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 0.00001 0.00001 1.27932 D6 -0.82540 0.00000 0.00000 0.00001 0.00001 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00001 0.00001 -2.92466 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00334 D11 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0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-7.667912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964469 7.976581 6.695318 2 9 0 -1.994936 10.815052 2.800219 3 9 0 2.386835 9.360406 -0.036201 4 8 0 1.081055 8.426440 4.479433 5 7 0 1.111852 11.203971 5.090580 6 7 0 2.122266 10.931511 5.941102 7 7 0 2.691546 12.622716 4.552988 8 7 0 -0.489681 7.380878 6.490444 9 7 0 3.765464 4.212416 11.970496 10 6 0 3.042652 11.807064 5.579347 11 6 0 1.468285 12.209244 4.271946 12 6 0 -0.110368 10.433919 5.116122 13 6 0 -0.055270 9.193684 4.184160 14 6 0 -1.352868 8.342781 4.378981 15 6 0 -1.366023 7.118856 3.456120 16 6 0 -1.475973 7.894161 5.808427 17 6 0 -2.183949 7.277373 8.050480 18 6 0 -0.864668 7.031833 7.769179 19 6 0 2.980403 4.692503 11.260187 20 6 0 0.122900 6.437261 8.679401 21 6 0 -0.115369 6.360386 10.059268 22 6 0 0.815468 5.786746 10.908719 23 6 0 2.015180 5.282219 10.387338 24 6 0 2.268706 5.360251 9.011655 25 6 0 1.328088 5.933253 8.170918 26 6 0 0.068884 9.646683 2.734784 27 6 0 1.185287 9.289560 1.978186 28 6 0 1.299778 9.720087 0.665689 29 6 0 0.335907 10.505863 0.054365 30 6 0 -0.782585 10.869122 0.796863 31 6 0 -0.895172 10.438604 2.108427 32 1 0 3.999931 11.861994 6.080447 33 1 0 0.813875 12.605665 3.508068 34 1 0 0.898243 7.980073 5.329396 35 1 0 -2.211520 8.977193 4.142402 36 1 0 -2.733946 7.070016 8.957271 37 1 0 -1.029257 6.767086 10.479608 38 1 0 0.623752 5.734239 11.974967 39 1 0 3.197106 4.969624 8.608937 40 1 0 1.518957 5.987378 7.104990 41 1 0 1.958270 8.675610 2.423286 42 1 0 0.459448 10.823615 -0.974783 43 1 0 -1.569424 11.481972 0.371134 44 1 0 -0.941499 11.084451 4.839065 45 1 0 -0.251448 10.109610 6.148624 46 1 0 -0.485072 6.498888 3.638116 47 1 0 -2.260428 6.516988 3.635722 48 1 0 -1.365571 7.427183 2.407775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916168 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634521 4.241103 4.792526 0.000000 5 N 5.441289 3.879322 5.595373 2.844139 0.000000 6 N 5.930879 5.179774 6.185995 3.081555 1.348539 7 N 7.626706 5.320053 5.638810 4.495312 2.190268 8 N 2.553705 5.260903 7.402024 2.757639 4.374993 9 N 9.342829 12.683493 13.136331 9.004447 10.161532 10 C 7.211344 5.838230 6.160407 4.060331 2.081009 11 C 6.590711 4.012935 5.245927 3.808229 1.344537 12 C 4.083902 3.010027 5.825366 2.419677 1.444803 13 C 4.031215 2.882088 4.878844 1.402528 2.495000 14 C 2.845484 3.002810 5.874927 2.437432 3.842868 15 C 3.712563 3.806258 5.595069 2.957218 5.049702 16 C 1.734644 4.224955 7.157572 2.930519 4.262275 17 C 1.713058 6.333730 9.519743 4.973227 5.919585 18 C 2.540648 6.346717 8.770318 4.068561 5.337439 19 C 8.183197 11.567656 12.237239 7.970472 9.162682 20 C 3.979691 7.629880 9.467412 4.744957 6.048073 21 C 4.695276 8.721847 10.824954 6.069148 7.046577 22 C 6.069271 9.946357 11.620306 6.955159 7.955181 23 C 6.759253 10.210663 11.199103 6.757370 7.996174 24 C 6.292593 9.301367 9.893376 5.599380 7.131774 25 C 4.977814 7.982409 8.956736 4.461397 6.108658 26 C 5.260827 2.372492 3.623977 2.357390 3.010432 27 C 6.418390 3.621696 2.346591 2.648034 3.654772 28 C 7.588151 4.075574 1.343024 4.033114 4.670855 29 C 7.835306 3.614989 2.350868 4.945754 5.143239 30 C 6.922368 2.342254 3.607692 4.795954 4.705000 31 C 5.602063 1.352690 4.066142 3.684555 3.675210 32 H 7.998585 6.913350 6.802457 4.783943 3.123112 33 H 6.772213 3.405402 5.056457 4.298937 2.134920 34 H 4.097108 4.775388 5.736799 0.977293 3.239781 35 H 2.843508 2.286065 6.225146 3.355290 4.111251 36 H 2.447740 7.244358 10.599567 6.036982 6.843321 37 H 4.419137 8.734505 11.356814 6.573352 7.301501 38 H 6.765953 10.809634 12.669874 7.977474 8.806304 39 H 7.118198 9.739997 9.730053 5.786194 7.456152 40 H 4.921979 7.361042 7.945259 3.610309 5.606820 41 H 6.555323 4.510779 2.588762 2.249296 3.771404 42 H 8.869006 4.502745 2.595523 5.990102 6.112195 43 H 7.364049 2.554662 4.507654 5.765366 5.435043 44 H 4.146919 2.310671 6.149664 3.359328 2.072148 45 H 3.494162 3.840471 6.765641 2.719342 2.043446 46 H 4.204459 4.648767 5.471447 2.622217 5.176642 47 H 3.462256 4.386560 6.570015 3.939971 5.954553 48 H 4.608833 3.468107 4.877593 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441963 6.430459 0.000000 9 N 9.176052 11.265251 7.627345 0.000000 10 C 1.320821 1.357194 5.735729 9.952282 0.000000 11 C 2.201448 1.321481 5.662904 11.335518 2.085588 12 C 2.431634 3.599816 3.369524 10.035518 3.470106 13 C 3.293714 4.409001 2.965455 10.001903 4.286422 14 C 4.606333 5.891130 2.475606 10.044319 5.723874 15 C 5.734077 6.925277 3.169187 10.357324 6.776710 16 C 4.710671 6.426786 1.304369 8.888139 5.981744 17 C 6.028738 8.035894 2.305422 7.756030 7.344518 18 C 5.241291 7.365359 1.377538 6.858448 6.547163 19 C 8.243439 10.390295 6.482229 1.162473 9.104548 20 C 5.629745 7.866707 2.461138 5.389760 6.853471 21 C 6.546868 8.798561 3.730686 4.829848 7.727165 22 C 7.270044 9.520791 4.875021 3.508327 8.343068 23 C 7.189922 9.401064 5.085714 2.591209 8.169827 24 C 6.363071 8.532403 4.248310 3.508925 7.344462 25 C 5.530405 7.726406 2.867734 4.831033 6.645120 26 C 4.018412 4.363598 4.421634 11.335534 4.647803 27 C 4.390745 4.473070 5.177747 11.501347 4.770324 28 C 5.474853 5.047115 6.527007 12.814551 5.615791 29 C 6.166517 5.501610 7.202100 13.905522 6.288483 30 C 5.908066 5.408619 6.683599 13.778482 6.195508 31 C 4.902784 4.859092 5.358747 12.559751 5.424612 32 H 2.100200 2.150279 6.356502 9.657313 1.081898 33 H 3.230222 2.148906 6.155666 12.278893 3.145697 34 H 3.253214 5.037150 1.906147 8.156004 4.393953 35 H 5.082950 6.123600 3.320579 10.941046 6.138346 36 H 6.898638 8.925589 3.349417 7.712829 8.198723 37 H 6.919000 9.124560 4.072016 5.633688 8.123691 38 H 8.103376 10.335021 5.833623 3.490891 9.145175 39 H 6.619420 8.676182 4.888206 3.492345 7.480164 40 H 5.114985 7.205234 2.520742 5.645390 6.206285 41 H 4.182227 4.544555 4.920424 10.692768 4.576310 42 H 7.113795 6.226981 8.275439 14.906977 7.113138 43 H 6.704933 6.078245 7.445184 14.691926 6.964367 44 H 3.259529 3.955644 4.080152 10.965294 4.116266 45 H 2.520536 4.186044 2.760357 9.209054 3.749202 46 H 5.634723 6.959106 2.985582 9.629308 6.662577 47 H 6.634064 7.914755 3.468615 10.539966 7.738555 48 H 6.076983 6.932222 4.175825 11.318476 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787473 2.541661 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965558 2.519008 1.503240 2.479220 17 C 7.206905 4.782675 4.811648 3.912250 4.669291 18 C 6.669250 4.379711 4.263928 3.667474 4.342972 19 C 10.374170 8.959144 8.918862 8.913628 9.256461 20 C 7.385899 5.359538 5.276059 4.929758 5.473949 21 C 8.379152 6.405340 6.522889 6.142227 6.763207 22 C 9.258585 7.483820 7.588485 7.339788 7.878747 23 C 9.256392 7.670964 7.620088 7.537317 7.927645 24 C 8.367449 6.824754 6.587926 6.593402 6.867890 25 C 7.389837 5.626449 5.332759 5.231839 5.558166 26 C 3.299683 2.514486 1.523586 2.534744 2.994862 27 C 3.723705 3.582586 2.532686 3.619730 3.661343 28 C 4.385133 4.722755 3.806953 4.766764 4.653966 29 C 4.687407 5.081902 4.350867 5.121835 5.093165 30 C 4.351844 4.392867 3.848358 4.420316 4.634279 31 C 3.660862 3.108403 2.562017 3.123680 3.613682 32 H 3.130573 4.456891 5.211567 6.628145 7.627445 33 H 1.081163 2.855967 3.585265 4.860602 5.904213 34 H 4.396480 2.661605 1.921875 2.470293 3.062313 35 H 4.899377 2.735876 2.167493 1.093495 2.153894 36 H 8.125434 5.740507 5.870933 4.948540 5.668885 37 H 8.624955 6.561783 6.816868 6.309135 7.040350 38 H 10.098290 8.346837 8.551345 8.271066 8.857038 39 H 8.614546 7.279949 6.928151 7.069157 7.210608 40 H 6.836690 5.136343 4.614091 4.607215 4.787234 41 H 4.017985 3.823909 2.724596 3.859942 3.813286 42 H 5.519592 6.129901 5.434732 6.172667 6.057267 43 H 4.997293 5.073674 4.697669 5.095513 5.347457 44 H 2.719162 1.091206 2.188447 2.810277 4.221220 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707089 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240634 5.749269 10.281213 6.755870 27 C 4.868285 7.230036 6.544864 10.512418 7.360065 28 C 6.122626 8.522813 7.897537 11.846708 8.739654 29 C 6.573670 8.983913 8.545679 12.898022 9.538875 30 C 5.869153 8.214587 7.958939 12.719742 9.088217 31 C 4.527860 6.852906 6.606900 11.480090 7.760471 32 H 6.767808 7.946078 7.060212 8.903412 7.156372 33 H 5.721305 7.616506 7.214027 11.287486 8.078945 34 H 2.423583 4.171090 3.155876 7.093503 3.768813 35 H 2.118874 4.261833 4.330351 9.796810 5.699573 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825949 2.737584 2.728297 4.581547 2.162636 38 H 6.862968 5.066167 4.646268 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779750 4.033554 2.685834 4.591098 2.151776 41 H 4.885066 7.125894 6.264946 9.746831 6.893313 42 H 7.638030 10.050809 9.622254 13.915468 10.609271 43 H 6.515004 8.776597 8.662072 13.615039 9.866122 44 H 3.376873 5.133294 5.001518 9.872645 6.121887 45 H 2.554097 3.920865 3.531989 8.118989 4.475613 46 H 2.763860 4.791783 4.182559 8.565542 5.078186 47 H 2.689354 4.480415 4.393026 9.430139 5.579005 48 H 3.434340 5.703710 5.399246 10.233825 6.521410 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030054 9.070266 9.022095 7.912763 6.702739 27 C 8.693426 9.600047 9.352077 8.129142 7.045220 28 C 10.076187 10.982959 10.710599 9.465840 8.406508 29 C 10.839129 11.845550 11.699434 10.509333 9.368651 30 C 10.323082 11.429521 11.446317 10.350886 9.121098 31 C 8.969717 10.100060 10.178350 9.135334 7.873682 32 H 7.939421 8.388185 8.110610 7.339058 6.830723 33 H 9.098639 10.063166 10.119306 9.214230 8.156450 34 H 5.101223 5.995530 5.840269 4.722358 3.528241 35 H 6.800796 8.069985 8.397443 7.540843 6.166306 36 H 2.928295 4.248914 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244299 9.036266 8.657047 7.382044 6.399447 42 H 11.916422 12.911794 12.736765 11.526088 10.407402 43 H 11.054631 12.213272 12.313028 11.263450 10.001024 44 H 7.088709 8.245805 8.555184 7.777042 6.541185 45 H 5.419256 6.517973 6.812342 6.091348 4.901689 46 H 6.433277 7.420257 7.299557 6.144486 4.914650 47 H 6.774049 7.930377 8.086396 7.124026 5.812589 48 H 7.826008 8.928271 8.927697 7.816099 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617312 5.600731 6.418582 7.181771 7.195451 33 H 3.147785 3.670836 4.079434 4.070097 3.593730 34 H 3.193343 3.609400 4.993901 5.875525 5.631664 35 H 2.762218 4.039765 4.996862 5.053540 4.100473 36 H 7.294821 8.306287 9.593963 10.024509 9.210498 37 H 8.335483 9.140091 10.509881 11.159203 10.518702 38 H 10.049681 10.625031 12.010152 12.843365 12.381229 39 H 8.134269 8.165546 9.447854 10.583814 10.567427 40 H 5.881491 6.107362 7.446191 8.457402 8.301867 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321369 3.651482 4.732560 5.438118 5.221128 47 H 4.004046 4.723086 5.635247 5.956359 5.402242 48 H 2.662851 3.187456 3.923819 4.232238 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431179 5.025322 4.971967 0.000000 35 H 2.829407 7.117599 4.766676 3.474741 0.000000 36 H 7.850805 8.751243 8.539570 5.213681 5.205114 37 H 9.141919 8.402584 9.278389 5.631276 6.814873 38 H 11.035705 9.148406 10.906009 7.020166 8.938937 39 H 9.429375 7.385293 9.487243 5.010286 8.078600 40 H 7.113865 6.458795 7.565496 2.740229 5.624267 41 H 3.368889 5.262724 4.234587 3.170632 4.520338 42 H 3.389604 7.961754 4.837073 6.929715 6.060440 43 H 2.135748 7.984885 4.096724 6.552636 4.572600 44 H 2.806359 5.153963 2.677123 3.641735 2.557113 45 H 4.104364 4.598882 3.786521 2.554965 3.024761 46 H 4.246114 7.405615 6.244750 2.639677 3.062176 47 H 4.424435 8.587076 6.821996 3.871221 2.512315 48 H 3.062603 7.870494 5.725147 3.737167 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801824 10.083016 7.316511 5.416451 42 H 11.087514 12.242334 13.914912 11.559052 9.475996 43 H 9.723334 11.167057 13.133750 11.532211 9.223529 44 H 6.023966 7.103735 9.055157 8.290422 6.096590 45 H 4.826015 5.525837 7.338673 6.660714 4.587130 46 H 5.803191 6.868338 8.444955 6.372295 4.036953 47 H 5.371121 6.958240 8.858566 7.543997 5.157525 48 H 6.700442 8.105759 9.917391 8.081586 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985944 4.529318 0.000000 45 H 4.562603 7.194311 6.082748 1.772408 0.000000 46 H 3.490537 6.393295 6.056411 4.762141 4.403923 47 H 4.891530 6.870337 5.982148 4.904012 4.822615 48 H 3.550595 5.129146 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724282 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9608040974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000036 0.000010 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3059 2958. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000058 0.000000545 0.000000244 2 9 0.000000353 0.000001059 0.000000615 3 9 -0.000000293 0.000000485 -0.000000053 4 8 -0.000000064 0.000000022 -0.000000156 5 7 0.000000618 -0.000000181 0.000000493 6 7 0.000000555 -0.000000404 0.000000204 7 7 0.000001063 -0.000000365 0.000000504 8 7 -0.000000091 -0.000000060 -0.000000038 9 7 -0.000000423 -0.000002021 -0.000001095 10 6 0.000000827 -0.000000778 0.000000391 11 6 0.000000633 -0.000000185 0.000000617 12 6 0.000000542 0.000000231 0.000000319 13 6 0.000000039 0.000000443 0.000000137 14 6 -0.000000154 0.000000581 0.000000081 15 6 -0.000000534 0.000000816 -0.000000046 16 6 -0.000000263 0.000000350 0.000000113 17 6 -0.000000036 0.000000110 -0.000000087 18 6 -0.000000101 -0.000000070 -0.000000173 19 6 -0.000000381 -0.000001719 -0.000000925 20 6 -0.000000225 -0.000000529 -0.000000402 21 6 -0.000000135 -0.000000717 -0.000000418 22 6 -0.000000167 -0.000001112 -0.000000518 23 6 -0.000000322 -0.000001309 -0.000000729 24 6 -0.000000451 -0.000001119 -0.000000804 25 6 -0.000000448 -0.000000714 -0.000000573 26 6 0.000000022 0.000000542 0.000000240 27 6 -0.000000114 0.000000393 0.000000053 28 6 -0.000000207 0.000000667 0.000000120 29 6 0.000000018 0.000000982 0.000000370 30 6 0.000000143 0.000001120 0.000000567 31 6 0.000000063 0.000000949 0.000000431 32 1 0.000000907 -0.000001012 0.000000259 33 1 0.000000802 0.000000277 0.000000673 34 1 -0.000000117 -0.000000212 -0.000000042 35 1 -0.000000017 0.000000877 0.000000322 36 1 -0.000000027 0.000000123 0.000000007 37 1 0.000000054 -0.000000584 -0.000000194 38 1 -0.000000073 -0.000001250 -0.000000524 39 1 -0.000000569 -0.000001264 -0.000000910 40 1 -0.000000463 -0.000000584 -0.000000562 41 1 -0.000000257 0.000000135 -0.000000118 42 1 -0.000000039 0.000001142 0.000000412 43 1 0.000000257 0.000001399 0.000000719 44 1 0.000000547 0.000000417 0.000000613 45 1 0.000000467 0.000000032 0.000000325 46 1 -0.000000655 0.000000539 -0.000000286 47 1 -0.000000668 0.000000962 -0.000000126 48 1 -0.000000555 0.000000992 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000042 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= 2.41D-11 DEPred=-7.67D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00179 0.00296 0.00324 0.00411 0.00676 Eigenvalues --- 0.00814 0.00959 0.01133 0.01409 0.01636 Eigenvalues --- 0.01809 0.01930 0.02052 0.02068 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02191 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02500 0.02546 0.03236 0.04665 0.04690 Eigenvalues --- 0.04917 0.05141 0.05477 0.05554 0.05596 Eigenvalues --- 0.05816 0.05972 0.06748 0.06897 0.07362 Eigenvalues --- 0.07441 0.08531 0.08598 0.09845 0.12777 Eigenvalues --- 0.15130 0.15581 0.15789 0.15856 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16087 0.16170 0.16949 0.18412 Eigenvalues --- 0.19006 0.19355 0.20854 0.22017 0.22113 Eigenvalues --- 0.22409 0.22959 0.23273 0.23430 0.23988 Eigenvalues --- 0.24430 0.24665 0.24849 0.24939 0.25013 Eigenvalues --- 0.25150 0.25301 0.25814 0.26132 0.27386 Eigenvalues --- 0.27813 0.29571 0.29799 0.30654 0.31497 Eigenvalues --- 0.32971 0.33662 0.34438 0.34505 0.34522 Eigenvalues --- 0.34614 0.34695 0.34798 0.35337 0.35419 Eigenvalues --- 0.35426 0.35468 0.35493 0.35497 0.35668 Eigenvalues --- 0.35810 0.35966 0.36092 0.36648 0.36977 Eigenvalues --- 0.40245 0.40300 0.41061 0.41974 0.42453 Eigenvalues --- 0.43002 0.44635 0.45512 0.46001 0.46748 Eigenvalues --- 0.46888 0.46964 0.47597 0.47785 0.48087 Eigenvalues --- 0.48383 0.49179 0.49432 0.50996 0.51623 Eigenvalues --- 0.52544 0.53962 0.54369 0.56536 0.59598 Eigenvalues --- 0.63205 0.67840 1.26536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.01090530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78812787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 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 0.000027 0.000004 NO Predicted change in Energy=-8.432986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976536 6.695300 2 9 0 -1.994932 10.815069 2.800231 3 9 0 2.386821 9.360405 -0.036208 4 8 0 1.081047 8.426426 4.479425 5 7 0 1.111863 11.203948 5.090592 6 7 0 2.122270 10.931476 5.941118 7 7 0 2.691577 12.622673 4.553005 8 7 0 -0.489687 7.380877 6.490437 9 7 0 3.765489 4.212491 11.970510 10 6 0 3.042669 11.807016 5.579365 11 6 0 1.468311 12.209216 4.271959 12 6 0 -0.110365 10.433907 5.116128 13 6 0 -0.055275 9.193678 4.184159 14 6 0 -1.352878 8.342780 4.378975 15 6 0 -1.366041 7.118863 3.456105 16 6 0 -1.475984 7.894148 5.808418 17 6 0 -2.183964 7.277332 8.050462 18 6 0 -0.864676 7.031818 7.769168 19 6 0 2.980421 4.692562 11.260196 20 6 0 0.122897 6.437262 8.679394 21 6 0 -0.115374 6.360391 10.059261 22 6 0 0.815470 5.786769 10.908718 23 6 0 2.015190 5.282257 10.387342 24 6 0 2.268718 5.360286 9.011658 25 6 0 1.328094 5.933269 8.170917 26 6 0 0.068879 9.646685 2.734785 27 6 0 1.185277 9.289557 1.978181 28 6 0 1.299768 9.720092 0.665688 29 6 0 0.335903 10.505881 0.054370 30 6 0 -0.782584 10.869143 0.796873 31 6 0 -0.895172 10.438617 2.108435 32 1 0 3.999947 11.861935 6.080469 33 1 0 0.813909 12.605645 3.508078 34 1 0 0.898236 7.980061 5.329389 35 1 0 -2.211526 8.977199 4.142403 36 1 0 -2.733962 7.069960 8.957248 37 1 0 -1.029268 6.767082 10.479597 38 1 0 0.623753 5.734266 11.974966 39 1 0 3.197125 4.969670 8.608945 40 1 0 1.518965 5.987391 7.104989 41 1 0 1.958255 8.675597 2.423276 42 1 0 0.459445 10.823638 -0.974776 43 1 0 -1.569419 11.482003 0.371150 44 1 0 -0.941490 11.084449 4.839075 45 1 0 -0.251447 10.109593 6.148627 46 1 0 -0.485091 6.498891 3.638093 47 1 0 -2.260448 6.516997 3.635704 48 1 0 -1.365591 7.427199 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916184 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792525 0.000000 5 N 5.441314 3.879324 5.595377 2.844135 0.000000 6 N 5.930899 5.179776 6.186006 3.081553 1.348539 7 N 7.626734 5.320058 5.638807 4.495299 2.190268 8 N 2.553705 5.260899 7.402022 2.757635 4.374974 9 N 9.342829 12.683473 13.136324 9.004434 10.161469 10 C 7.211366 5.838233 6.160414 4.060323 2.081009 11 C 6.590740 4.012939 5.245921 3.808217 1.344537 12 C 4.083928 3.010026 5.825367 2.419677 1.444803 13 C 4.031225 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842867 15 C 3.712548 3.806260 5.595063 2.957219 5.049700 16 C 1.734644 4.224959 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519742 4.973230 5.919596 18 C 2.540648 6.346716 8.770316 4.068560 5.337429 19 C 8.183197 11.567638 12.237233 7.970460 9.162624 20 C 3.979691 7.629873 9.467409 4.744952 6.048045 21 C 4.695275 8.721836 10.824951 6.069143 7.046547 22 C 6.069271 9.946342 11.620302 6.955151 7.955140 23 C 6.759253 10.210649 11.199098 6.757359 7.996123 24 C 6.292593 9.301355 9.893371 5.599368 7.131722 25 C 4.977814 7.982402 8.956732 4.461387 6.108617 26 C 5.260835 2.372492 3.623977 2.357389 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670858 29 C 7.835311 3.614989 2.350868 4.945753 5.143242 30 C 6.922377 2.342254 3.607692 4.795954 4.705002 31 C 5.602074 1.352690 4.066142 3.684555 3.675212 32 H 7.998605 6.913354 6.802467 4.783936 3.123112 33 H 6.772245 3.405407 5.056441 4.298924 2.134920 34 H 4.097115 4.775389 5.736799 0.977293 3.239770 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036986 6.843337 37 H 4.419136 8.734493 11.356810 6.573349 7.301479 38 H 6.765953 10.809618 12.669869 7.977467 8.806263 39 H 7.118198 9.739985 9.730047 5.786181 7.456094 40 H 4.921979 7.361038 7.945256 3.610298 5.606781 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869011 4.502745 2.595523 5.990101 6.112198 43 H 7.364060 2.554662 4.507654 5.765365 5.435046 44 H 4.146951 2.310669 6.149663 3.359328 2.072149 45 H 3.494190 3.840468 6.765643 2.719344 2.043445 46 H 4.204444 4.648767 5.471438 2.622217 5.176638 47 H 3.462232 4.386564 6.570009 3.939971 5.954552 48 H 4.608820 3.468107 4.877588 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441940 6.430436 0.000000 9 N 9.175973 11.265160 7.627344 0.000000 10 C 1.320821 1.357194 5.735704 9.952186 0.000000 11 C 2.201448 1.321481 5.662884 11.335445 2.085588 12 C 2.431634 3.599816 3.369511 10.035478 3.470106 13 C 3.293714 4.408996 2.965448 10.001886 4.286420 14 C 4.606332 5.891128 2.475606 10.044319 5.723871 15 C 5.734076 6.925271 3.169199 10.357349 6.776705 16 C 4.710669 6.426785 1.304369 8.888138 5.981741 17 C 6.028744 8.035905 2.305422 7.756030 7.344525 18 C 5.241274 7.365344 1.377538 6.858448 6.547144 19 C 8.243365 10.390212 6.482229 1.162473 9.104459 20 C 5.629708 7.866671 2.461138 5.389760 6.853430 21 C 6.546829 8.798523 3.730684 4.829848 7.727123 22 C 7.269992 9.520737 4.875020 3.508327 8.343008 23 C 7.189857 9.400994 5.085714 2.591209 8.169751 24 C 6.363005 8.532331 4.248311 3.508925 7.344384 25 C 5.530352 7.726350 2.867735 4.831033 6.645059 26 C 4.018417 4.363596 4.421630 11.335520 4.647805 27 C 4.390754 4.473066 5.177743 11.501335 4.770328 28 C 5.474863 5.047113 6.527004 12.814540 5.615798 29 C 6.166525 5.501611 7.202097 13.905509 6.288490 30 C 5.908072 5.408621 6.683596 13.778466 6.195514 31 C 4.902788 4.859094 5.358744 12.559734 5.424617 32 H 2.100200 2.150279 6.356475 9.657202 1.081898 33 H 3.230222 2.148906 6.155650 12.278828 3.145697 34 H 3.253202 5.037131 1.906144 8.155992 4.393935 35 H 5.082949 6.123602 3.320578 10.941042 6.138346 36 H 6.898648 8.925606 3.349417 7.712829 8.198735 37 H 6.918971 9.124534 4.072012 5.633688 8.123661 38 H 8.103324 10.334967 5.833621 3.490891 9.145117 39 H 6.619346 8.676098 4.888208 3.492345 7.480074 40 H 5.114934 7.205179 2.520746 5.645390 6.206226 41 H 4.182237 4.544548 4.920419 10.692758 4.576313 42 H 7.113804 6.226982 8.275437 14.906965 7.113146 43 H 6.704938 6.078250 7.445182 14.691909 6.964373 44 H 3.259528 3.955647 4.080143 10.965255 4.116267 45 H 2.520533 4.186045 2.760341 9.209012 3.749201 46 H 5.634720 6.959094 2.985597 9.629341 6.662569 47 H 6.634062 7.914750 3.468628 10.540002 7.738551 48 H 6.076984 6.932217 4.175834 11.318501 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552344 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206918 4.782687 4.811652 3.912250 4.669286 18 C 6.669239 4.379706 4.263925 3.667474 4.342978 19 C 10.374104 8.959106 8.918846 8.913629 9.256485 20 C 7.385870 5.359520 5.276051 4.929758 5.473963 21 C 8.379121 6.405320 6.522880 6.142225 6.763218 22 C 9.258541 7.483793 7.588473 7.339786 7.878763 23 C 9.256335 7.670931 7.620074 7.537317 7.927666 24 C 8.367392 6.824722 6.587913 6.593405 6.867914 25 C 7.389793 5.626423 5.332749 5.231842 5.558187 26 C 3.299679 2.514486 1.523586 2.534743 2.994859 27 C 3.723699 3.582587 2.532686 3.619728 3.661338 28 C 4.385127 4.722756 3.806953 4.766762 4.653961 29 C 4.687404 5.081901 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848359 4.420317 4.634278 31 C 3.660862 3.108402 2.562017 3.123681 3.613682 32 H 3.130574 4.456891 5.211566 6.628142 7.627440 33 H 1.081163 2.855968 3.585260 4.860602 5.904207 34 H 4.396464 2.661601 1.921875 2.470297 3.062320 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125453 5.740523 5.870939 4.948540 5.668878 37 H 8.624934 6.561767 6.816859 6.309131 7.040356 38 H 10.098246 8.346809 8.551333 8.271063 8.857053 39 H 8.614480 7.279914 6.928137 7.069161 7.210636 40 H 6.836646 5.136321 4.614082 4.607221 4.787258 41 H 4.017977 3.823911 2.724595 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997295 5.073673 4.697669 5.095515 5.347457 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068392 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707091 3.511155 2.170166 1.092915 48 H 5.862927 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158040 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749267 10.281199 6.755864 27 C 4.868284 7.230036 6.544862 10.512407 7.360061 28 C 6.122626 8.522814 7.897535 11.846698 8.739650 29 C 6.573671 8.983915 8.545677 12.898011 9.538871 30 C 5.869155 8.214592 7.958938 12.719729 9.088212 31 C 4.527863 6.852911 6.606899 11.480075 7.760465 32 H 6.767803 7.946081 7.060191 8.903310 7.156326 33 H 5.721309 7.616522 7.214020 11.287427 8.078921 34 H 2.423586 4.171093 3.155875 7.093491 3.768808 35 H 2.118874 4.261834 4.330350 9.796806 5.699570 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825945 2.737586 2.728296 4.581547 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183322 5.881609 4.632052 2.674487 3.407296 40 H 3.779753 4.033552 2.685834 4.591098 2.151776 41 H 4.885064 7.125892 6.264943 9.746823 6.893308 42 H 7.638031 10.050811 9.622253 13.915457 10.609267 43 H 6.515007 8.776603 8.662071 13.615024 9.866117 44 H 3.376881 5.133311 5.001516 9.872609 6.121872 45 H 2.554100 3.920880 3.531983 8.118950 4.475593 46 H 2.763860 4.791778 4.182568 8.565574 5.078205 47 H 2.689352 4.480407 4.393033 9.430172 5.579023 48 H 3.434340 5.703706 5.399252 10.233849 6.521422 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030046 9.070255 9.022084 7.912753 6.702731 27 C 8.693420 9.600040 9.352069 8.129134 7.045214 28 C 10.076182 10.982952 10.710591 9.465833 8.406503 29 C 10.839122 11.845541 11.699425 10.509326 9.368647 30 C 10.323073 11.429510 11.446306 10.350877 9.121092 31 C 8.969708 10.100048 10.178338 9.135324 7.873675 32 H 7.939373 8.388118 8.110523 7.338969 6.830655 33 H 9.098614 10.063128 10.119257 9.214180 8.156412 34 H 5.101218 5.995522 5.840258 4.722346 3.528231 35 H 6.800790 8.069979 8.397439 7.540842 6.166307 36 H 2.928298 4.248916 5.272144 5.287037 4.290767 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244294 9.036261 8.657040 7.382036 6.399440 42 H 11.916416 12.911786 12.736756 11.526082 10.407399 43 H 11.054621 12.213260 12.313016 11.263441 10.001019 44 H 7.088691 8.245780 8.555153 7.777013 6.541164 45 H 5.419234 6.517943 6.812307 6.091314 4.901662 46 H 6.433294 7.420280 7.299587 6.144517 4.914678 47 H 6.774065 7.930399 8.086425 7.124059 5.812617 48 H 7.826019 8.928286 8.927718 7.816123 6.534655 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617315 5.600737 6.418591 7.181780 7.195458 33 H 3.147776 3.670822 4.079419 4.070086 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100476 36 H 7.294825 8.306288 9.593964 10.024513 9.210504 37 H 8.335476 9.140085 10.509876 11.159196 10.518693 38 H 10.049670 10.625023 12.010145 12.843355 12.381216 39 H 8.134258 8.165536 9.447847 10.583807 10.567418 40 H 5.881485 6.107357 7.446187 8.457399 8.301864 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651473 4.732553 5.438113 5.221124 47 H 4.004044 4.723081 5.635242 5.956357 5.402242 48 H 2.662849 3.187451 3.923814 4.232235 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025304 4.971953 0.000000 35 H 2.829410 7.117598 4.766681 3.474743 0.000000 36 H 7.850811 8.751252 8.539593 5.213684 5.205116 37 H 9.141909 8.402550 9.278372 5.631272 6.814864 38 H 11.035692 9.148339 10.905971 7.020158 8.938930 39 H 9.429364 7.385190 9.487185 5.010272 8.078601 40 H 7.113861 6.458729 7.565458 2.740217 5.624271 41 H 3.368889 5.262729 4.234572 3.170632 4.520336 42 H 3.389604 7.961764 4.837062 6.929716 6.060441 43 H 2.135748 7.984892 4.096723 6.552637 4.572603 44 H 2.806357 5.153964 2.677128 3.641733 2.557117 45 H 4.104363 4.598881 3.786523 2.554962 3.024758 46 H 4.246112 7.405607 6.244738 2.639686 3.062175 47 H 4.424436 8.587071 6.821994 3.871229 2.512316 48 H 3.062601 7.870493 5.725139 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305486 0.000000 38 H 4.707967 2.456688 0.000000 39 H 6.301613 4.959074 4.305455 0.000000 40 H 4.763423 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801820 10.083011 7.316502 5.416444 42 H 11.087517 12.242327 13.914902 11.559046 9.475994 43 H 9.723341 11.167047 13.133736 11.532202 9.223527 44 H 6.023987 7.103721 9.055130 8.290390 6.096572 45 H 4.826034 5.525820 7.338644 6.660677 4.587105 46 H 5.803185 6.868350 8.444977 6.372331 4.036984 47 H 5.371109 6.958248 8.858587 7.544034 5.157556 48 H 6.700435 8.105763 9.917404 8.081615 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490526 6.393289 6.056409 4.762142 4.403924 47 H 4.891523 6.870335 5.982151 4.904015 4.822615 48 H 3.550590 5.129143 4.542111 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9617771646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000036 -0.000010 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000028 0.000000611 0.000000199 2 9 0.000000290 0.000001041 0.000000642 3 9 -0.000000313 0.000000512 -0.000000037 4 8 -0.000000139 -0.000000021 -0.000000093 5 7 0.000000594 -0.000000063 0.000000327 6 7 0.000000719 -0.000000612 0.000000391 7 7 0.000000806 -0.000000462 0.000000550 8 7 -0.000000278 0.000000081 -0.000000223 9 7 -0.000000518 -0.000002009 -0.000001171 10 6 0.000000795 -0.000000619 0.000000261 11 6 0.000000933 0.000000051 0.000000547 12 6 0.000000383 0.000000067 0.000000427 13 6 0.000000072 0.000000291 0.000000170 14 6 -0.000000158 0.000000565 0.000000162 15 6 -0.000000524 0.000000764 -0.000000139 16 6 -0.000000002 0.000000441 0.000000001 17 6 -0.000000078 0.000000212 0.000000064 18 6 -0.000000185 -0.000000217 -0.000000091 19 6 -0.000000187 -0.000001821 -0.000000750 20 6 -0.000000195 -0.000000534 -0.000000323 21 6 -0.000000085 -0.000000717 -0.000000369 22 6 -0.000000254 -0.000001062 -0.000000537 23 6 -0.000000426 -0.000001272 -0.000000814 24 6 -0.000000436 -0.000001103 -0.000000864 25 6 -0.000000363 -0.000000736 -0.000000558 26 6 0.000000024 0.000000568 0.000000216 27 6 -0.000000145 0.000000455 0.000000056 28 6 -0.000000138 0.000000615 0.000000159 29 6 -0.000000043 0.000000986 0.000000344 30 6 0.000000137 0.000001122 0.000000504 31 6 0.000000206 0.000000901 0.000000499 32 1 0.000000843 -0.000001008 0.000000270 33 1 0.000000824 0.000000215 0.000000723 34 1 -0.000000201 -0.000000053 -0.000000178 35 1 -0.000000003 0.000000860 0.000000321 36 1 -0.000000022 0.000000102 0.000000037 37 1 0.000000037 -0.000000582 -0.000000188 38 1 -0.000000063 -0.000001275 -0.000000519 39 1 -0.000000561 -0.000001303 -0.000000910 40 1 -0.000000471 -0.000000603 -0.000000572 41 1 -0.000000242 0.000000179 -0.000000127 42 1 -0.000000039 0.000001141 0.000000404 43 1 0.000000238 0.000001389 0.000000713 44 1 0.000000593 0.000000435 0.000000558 45 1 0.000000440 0.000000015 0.000000375 46 1 -0.000000676 0.000000530 -0.000000300 47 1 -0.000000660 0.000000969 -0.000000125 48 1 -0.000000554 0.000000954 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000045 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= -1.77D-11 DEPred=-8.43D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00177 0.00293 0.00324 0.00410 0.00662 Eigenvalues --- 0.00808 0.00967 0.01135 0.01409 0.01637 Eigenvalues --- 0.01808 0.01928 0.02048 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02192 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02263 0.02274 0.02297 0.02425 Eigenvalues --- 0.02500 0.02541 0.03241 0.04674 0.04693 Eigenvalues --- 0.04934 0.05143 0.05478 0.05552 0.05597 Eigenvalues --- 0.05807 0.05990 0.06748 0.06913 0.07376 Eigenvalues --- 0.07441 0.08531 0.08593 0.09858 0.12774 Eigenvalues --- 0.15100 0.15583 0.15789 0.15857 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16087 0.16170 0.16920 0.18476 Eigenvalues --- 0.19045 0.19352 0.20876 0.22019 0.22179 Eigenvalues --- 0.22456 0.22958 0.23270 0.23434 0.23985 Eigenvalues --- 0.24443 0.24661 0.24848 0.24936 0.25014 Eigenvalues --- 0.25150 0.25307 0.25813 0.26158 0.27342 Eigenvalues --- 0.27821 0.29577 0.29798 0.30640 0.31494 Eigenvalues --- 0.32987 0.33667 0.34444 0.34505 0.34529 Eigenvalues --- 0.34628 0.34697 0.34796 0.35337 0.35419 Eigenvalues --- 0.35427 0.35468 0.35493 0.35497 0.35668 Eigenvalues --- 0.35813 0.35966 0.36101 0.36672 0.36981 Eigenvalues --- 0.40287 0.40300 0.41120 0.41984 0.42454 Eigenvalues --- 0.43002 0.44620 0.45513 0.45995 0.46739 Eigenvalues --- 0.46883 0.46964 0.47594 0.47776 0.48086 Eigenvalues --- 0.48376 0.49175 0.49423 0.50977 0.51676 Eigenvalues --- 0.52578 0.53962 0.54379 0.56530 0.59595 Eigenvalues --- 0.63214 0.67872 1.26567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.65427047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76634562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 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2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 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0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000031 0.000004 NO Predicted change in Energy=-1.101868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964467 7.976587 6.695320 2 9 0 -1.994936 10.815049 2.800217 3 9 0 2.386837 9.360407 -0.036200 4 8 0 1.081057 8.426441 4.479434 5 7 0 1.111850 11.203974 5.090579 6 7 0 2.122265 10.931516 5.941100 7 7 0 2.691540 12.622724 4.552988 8 7 0 -0.489680 7.380877 6.490444 9 7 0 3.765461 4.212406 11.970495 10 6 0 3.042648 11.807070 5.579345 11 6 0 1.468279 12.209249 4.271946 12 6 0 -0.110369 10.433919 5.116122 13 6 0 -0.055269 9.193685 4.184160 14 6 0 -1.352867 8.342780 4.378981 15 6 0 -1.366020 7.118854 3.456122 16 6 0 -1.475972 7.894161 5.808428 17 6 0 -2.183947 7.277379 8.050482 18 6 0 -0.864667 7.031834 7.769179 19 6 0 2.980401 4.692495 11.260186 20 6 0 0.122900 6.437260 8.679401 21 6 0 -0.115366 6.360390 10.059269 22 6 0 0.815470 5.786748 10.908720 23 6 0 2.015178 5.282214 10.387337 24 6 0 2.268702 5.360241 9.011653 25 6 0 1.328085 5.933246 8.170917 26 6 0 0.068885 9.646683 2.734784 27 6 0 1.185289 9.289562 1.978186 28 6 0 1.299779 9.720087 0.665690 29 6 0 0.335908 10.505862 0.054364 30 6 0 -0.782585 10.869119 0.796862 31 6 0 -0.895172 10.438602 2.108426 32 1 0 3.999928 11.862003 6.080445 33 1 0 0.813868 12.605670 3.508069 34 1 0 0.898244 7.980074 5.329397 35 1 0 -2.211519 8.977191 4.142401 36 1 0 -2.733943 7.070024 8.957274 37 1 0 -1.029251 6.767097 10.479610 38 1 0 0.623756 5.734245 11.974969 39 1 0 3.197099 4.969609 8.608935 40 1 0 1.518952 5.987367 7.104989 41 1 0 1.958272 8.675612 2.423287 42 1 0 0.459449 10.823613 -0.974784 43 1 0 -1.569424 11.481968 0.371132 44 1 0 -0.941501 11.084450 4.839065 45 1 0 -0.251448 10.109611 6.148623 46 1 0 -0.485068 6.498888 3.638119 47 1 0 -2.260425 6.516985 3.635723 48 1 0 -1.365567 7.427181 2.407776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916165 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634520 4.241103 4.792526 0.000000 5 N 5.441284 3.879322 5.595372 2.844140 0.000000 6 N 5.930875 5.179773 6.185992 3.081554 1.348539 7 N 7.626702 5.320051 5.638812 4.495314 2.190268 8 N 2.553705 5.260903 7.402025 2.757640 4.374996 9 N 9.342829 12.683496 13.136333 9.004449 10.161541 10 C 7.211340 5.838229 6.160405 4.060332 2.081009 11 C 6.590706 4.012934 5.245929 3.808231 1.344537 12 C 4.083898 3.010027 5.825366 2.419677 1.444803 13 C 4.031213 2.882088 4.878844 1.402528 2.495000 14 C 2.845484 3.002810 5.874928 2.437432 3.842868 15 C 3.712566 3.806259 5.595070 2.957218 5.049702 16 C 1.734644 4.224954 7.157573 2.930519 4.262275 17 C 1.713058 6.333729 9.519743 4.973226 5.919582 18 C 2.540648 6.346716 8.770318 4.068561 5.337440 19 C 8.183197 11.567658 12.237241 7.970474 9.162690 20 C 3.979691 7.629880 9.467413 4.744958 6.048076 21 C 4.695276 8.721846 10.824953 6.069147 7.046577 22 C 6.069271 9.946357 11.620306 6.955158 7.955183 23 C 6.759253 10.210665 11.199104 6.757371 7.996180 24 C 6.292592 9.301370 9.893378 5.599383 7.131784 25 C 4.977814 7.982411 8.956738 4.461400 6.108667 26 C 5.260826 2.372493 3.623977 2.357390 3.010431 27 C 6.418390 3.621696 2.346591 2.648034 3.654771 28 C 7.588151 4.075574 1.343024 4.033114 4.670854 29 C 7.835305 3.614989 2.350868 4.945754 5.143239 30 C 6.922367 2.342254 3.607692 4.795954 4.704999 31 C 5.602061 1.352690 4.066142 3.684555 3.675209 32 H 7.998582 6.913349 6.802454 4.783944 3.123112 33 H 6.772207 3.405401 5.056461 4.298940 2.134920 34 H 4.097107 4.775388 5.736799 0.977293 3.239782 35 H 2.843507 2.286064 6.225146 3.355290 4.111251 36 H 2.447740 7.244356 10.599567 6.036981 6.843317 37 H 4.419137 8.734502 11.356812 6.573350 7.301496 38 H 6.765954 10.809634 12.669873 7.977473 8.806304 39 H 7.118197 9.740001 9.730056 5.786199 7.456166 40 H 4.921978 7.361045 7.945263 3.610315 5.606832 41 H 6.555323 4.510779 2.588762 2.249297 3.771404 42 H 8.869005 4.502745 2.595523 5.990102 6.112195 43 H 7.364047 2.554662 4.507654 5.765366 5.435043 44 H 4.146913 2.310671 6.149664 3.359328 2.072148 45 H 3.494157 3.840471 6.765641 2.719342 2.043446 46 H 4.204461 4.648767 5.471449 2.622217 5.176642 47 H 3.462260 4.386560 6.570016 3.939971 5.954553 48 H 4.608836 3.468108 4.877594 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441967 6.430463 0.000000 9 N 9.176063 11.265264 7.627345 0.000000 10 C 1.320821 1.357194 5.735733 9.952295 0.000000 11 C 2.201448 1.321481 5.662906 11.335528 2.085588 12 C 2.431634 3.599816 3.369526 10.035523 3.470106 13 C 3.293713 4.409002 2.965455 10.001906 4.286422 14 C 4.606333 5.891131 2.475606 10.044319 5.723874 15 C 5.734076 6.925278 3.169186 10.357320 6.776710 16 C 4.710672 6.426786 1.304369 8.888139 5.981744 17 C 6.028737 8.035891 2.305422 7.756030 7.344517 18 C 5.241292 7.365361 1.377538 6.858448 6.547165 19 C 8.243449 10.390307 6.482230 1.162473 9.104560 20 C 5.629749 7.866712 2.461138 5.389761 6.853476 21 C 6.546869 8.798561 3.730686 4.829849 7.727166 22 C 7.270047 9.520794 4.875021 3.508328 8.343071 23 C 7.189931 9.401074 5.085714 2.591209 8.169837 24 C 6.363084 8.532417 4.248310 3.508925 7.344477 25 C 5.530416 7.726418 2.867734 4.831033 6.645133 26 C 4.018410 4.363599 4.421635 11.335537 4.647802 27 C 4.390743 4.473071 5.177747 11.501349 4.770322 28 C 5.474851 5.047116 6.527008 12.814552 5.615790 29 C 6.166515 5.501610 7.202100 13.905524 6.288481 30 C 5.908065 5.408618 6.683599 13.778484 6.195507 31 C 4.902782 4.859091 5.358748 12.559753 5.424611 32 H 2.100200 2.150279 6.356506 9.657329 1.081898 33 H 3.230222 2.148906 6.155668 12.278902 3.145697 34 H 3.253216 5.037154 1.906148 8.156006 4.393955 35 H 5.082950 6.123600 3.320580 10.941047 6.138346 36 H 6.898635 8.925585 3.349417 7.712829 8.198720 37 H 6.918996 9.124554 4.072015 5.633688 8.123687 38 H 8.103377 10.335021 5.833623 3.490891 9.145176 39 H 6.619437 8.676201 4.888207 3.492345 7.480184 40 H 5.115001 7.205250 2.520742 5.645391 6.206303 41 H 4.182225 4.544557 4.920424 10.692769 4.576309 42 H 7.113793 6.226981 8.275440 14.906979 7.113137 43 H 6.704932 6.078244 7.445184 14.691928 6.964365 44 H 3.259529 3.955643 4.080153 10.965299 4.116265 45 H 2.520537 4.186044 2.760359 9.209059 3.749202 46 H 5.634722 6.959108 2.985580 9.629303 6.662578 47 H 6.634064 7.914756 3.468612 10.539962 7.738556 48 H 6.076982 6.932223 4.175823 11.318472 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541661 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445123 2.965557 2.519008 1.503240 2.479221 17 C 7.206902 4.782672 4.811647 3.912250 4.669292 18 C 6.669250 4.379710 4.263928 3.667474 4.342971 19 C 10.374179 8.959148 8.918864 8.913628 9.256458 20 C 7.385902 5.359539 5.276060 4.929757 5.473948 21 C 8.379152 6.405339 6.522888 6.142227 6.763206 22 C 9.258587 7.483821 7.588485 7.339787 7.878745 23 C 9.256399 7.670967 7.620089 7.537317 7.927642 24 C 8.367461 6.824761 6.587929 6.593402 6.867886 25 C 7.389847 5.626454 5.332763 5.231839 5.558162 26 C 3.299684 2.514486 1.523586 2.534744 2.994862 27 C 3.723707 3.582586 2.532686 3.619730 3.661344 28 C 4.385134 4.722755 3.806953 4.766764 4.653967 29 C 4.687408 5.081902 4.350867 5.121835 5.093165 30 C 4.351844 4.392867 3.848358 4.420316 4.634279 31 C 3.660862 3.108403 2.562016 3.123679 3.613683 32 H 3.130573 4.456892 5.211567 6.628146 7.627445 33 H 1.081163 2.855967 3.585267 4.860602 5.904214 34 H 4.396483 2.661605 1.921875 2.470292 3.062311 35 H 4.899377 2.735876 2.167493 1.093495 2.153894 36 H 8.125429 5.740504 5.870932 4.948540 5.668887 37 H 8.624950 6.561778 6.816865 6.309134 7.040350 38 H 10.098289 8.346836 8.551344 8.271065 8.857037 39 H 8.614562 7.279958 6.928156 7.069157 7.210603 40 H 6.836704 5.136352 4.614096 4.607215 4.787229 41 H 4.017988 3.823909 2.724596 3.859943 3.813287 42 H 5.519593 6.129901 5.434732 6.172667 6.057268 43 H 4.997292 5.073674 4.697669 5.095513 5.347457 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068404 4.220115 2.782952 2.168384 1.092501 47 H 6.834463 4.707089 3.511156 2.170165 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025743 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158038 3.762388 2.485246 3.716610 1.401805 26 C 3.860725 6.240633 5.749269 10.281215 6.755870 27 C 4.868285 7.230035 6.544865 10.512419 7.360066 28 C 6.122626 8.522813 7.897537 11.846709 8.739655 29 C 6.573670 8.983912 8.545679 12.898024 9.538876 30 C 5.869153 8.214586 7.958939 12.719744 9.088218 31 C 4.527860 6.852905 6.606900 11.480092 7.760471 32 H 6.767809 7.946076 7.060215 8.903426 7.156378 33 H 5.721304 7.616502 7.214027 11.287494 8.078947 34 H 2.423582 4.171089 3.155876 7.093505 3.768814 35 H 2.118874 4.261833 4.330351 9.796811 5.699573 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825948 2.737585 2.728297 4.581548 2.162636 38 H 6.862968 5.066167 4.646268 2.673935 3.406736 39 H 6.183320 5.881609 4.632052 2.674487 3.407296 40 H 3.779749 4.033553 2.685833 4.591099 2.151776 41 H 4.885067 7.125894 6.264947 9.746833 6.893313 42 H 7.638030 10.050808 9.622254 13.915470 10.609272 43 H 6.515004 8.776596 8.662071 13.615041 9.866123 44 H 3.376872 5.133290 5.001517 9.872649 6.121887 45 H 2.554096 3.920862 3.531989 8.118994 4.475615 46 H 2.763860 4.791784 4.182558 8.565538 5.078184 47 H 2.689354 4.480418 4.393025 9.430135 5.579003 48 H 3.434340 5.703711 5.399245 10.233822 6.521408 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030053 9.070265 9.022096 7.912766 6.702742 27 C 8.693425 9.600047 9.352079 8.129145 7.045223 28 C 10.076186 10.982958 10.710600 9.465842 8.406510 29 C 10.839128 11.845550 11.699435 10.509335 9.368653 30 C 10.323081 11.429521 11.446319 10.350888 9.121100 31 C 8.969716 10.100060 10.178352 9.135337 7.873684 32 H 7.939422 8.388190 8.110621 7.339075 6.830738 33 H 9.098638 10.063167 10.119313 9.214240 8.156458 34 H 5.101222 5.995530 5.840270 4.722361 3.528244 35 H 6.800796 8.069985 8.397443 7.540843 6.166307 36 H 2.928296 4.248914 5.272144 5.287038 4.290768 37 H 1.085026 2.132654 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244298 9.036266 8.657048 7.382047 6.399450 42 H 11.916421 12.911794 12.736766 11.526090 10.407404 43 H 11.054630 12.213272 12.313030 11.263452 10.001026 44 H 7.088707 8.245805 8.555187 7.777047 6.541190 45 H 5.419255 6.517973 6.812346 6.091355 4.901696 46 H 6.433275 7.420255 7.299553 6.144480 4.914645 47 H 6.774049 7.930375 8.086392 7.124020 5.812584 48 H 7.826007 8.928269 8.927694 7.816095 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600729 6.418580 7.181769 7.195449 33 H 3.147788 3.670840 4.079438 4.070100 3.593732 34 H 3.193343 3.609400 4.993900 5.875525 5.631664 35 H 2.762218 4.039765 4.996862 5.053540 4.100473 36 H 7.294820 8.306286 9.593963 10.024508 9.210497 37 H 8.335481 9.140088 10.509879 11.159201 10.518699 38 H 10.049680 10.625029 12.010151 12.843364 12.381228 39 H 8.134273 8.165550 9.447858 10.583818 10.567431 40 H 5.881495 6.107367 7.446194 8.457405 8.301870 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991176 4.929694 4.985970 4.051053 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321370 3.651483 4.732562 5.438119 5.221128 47 H 4.004046 4.723087 5.635248 5.956359 5.402242 48 H 2.662852 3.187456 3.923819 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431179 5.025324 4.971970 0.000000 35 H 2.829407 7.117599 4.766676 3.474741 0.000000 36 H 7.850803 8.751241 8.539565 5.213680 5.205114 37 H 9.141916 8.402580 9.278383 5.631273 6.814872 38 H 11.035705 9.148408 10.906008 7.020165 8.938937 39 H 9.429379 7.385316 9.487258 5.010290 8.078601 40 H 7.113869 6.458814 7.565508 2.740235 5.624268 41 H 3.368889 5.262722 4.234591 3.170632 4.520338 42 H 3.389604 7.961752 4.837076 6.929715 6.060439 43 H 2.135748 7.984883 4.096725 6.552636 4.572599 44 H 2.806359 5.153963 2.677122 3.641735 2.557113 45 H 4.104365 4.598883 3.786520 2.554965 3.024761 46 H 4.246115 7.405616 6.244752 2.639675 3.062176 47 H 4.424435 8.587077 6.821997 3.871220 2.512315 48 H 3.062603 7.870494 5.725149 3.737165 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707964 2.456688 0.000000 39 H 6.301614 4.959075 4.305455 0.000000 40 H 4.763425 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801821 10.083015 7.316515 5.416456 42 H 11.087513 12.242332 13.914911 11.559056 9.475999 43 H 9.723332 11.167055 13.133750 11.532214 9.223532 44 H 6.023961 7.103730 9.055156 8.290430 6.096597 45 H 4.826011 5.525832 7.338672 6.660723 4.587139 46 H 5.803193 6.868338 8.444953 6.372289 4.036946 47 H 5.371124 6.958241 8.858566 7.543989 5.157517 48 H 6.700443 8.105759 9.917390 8.081582 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985945 4.529319 0.000000 45 H 4.562603 7.194311 6.082749 1.772408 0.000000 46 H 3.490538 6.393296 6.056412 4.762141 4.403922 47 H 4.891531 6.870337 5.982148 4.904011 4.822614 48 H 3.550596 5.129147 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303436 0.0724282 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9606705884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000038 0.000013 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000050 0.000000532 0.000000257 2 9 0.000000362 0.000001057 0.000000612 3 9 -0.000000285 0.000000481 -0.000000059 4 8 -0.000000048 0.000000016 -0.000000178 5 7 0.000000621 -0.000000165 0.000000496 6 7 0.000000549 -0.000000390 0.000000215 7 7 0.000001070 -0.000000361 0.000000482 8 7 -0.000000079 -0.000000055 -0.000000044 9 7 -0.000000412 -0.000002023 -0.000001082 10 6 0.000000827 -0.000000799 0.000000404 11 6 0.000000608 -0.000000203 0.000000617 12 6 0.000000554 0.000000229 0.000000302 13 6 0.000000035 0.000000468 0.000000132 14 6 -0.000000159 0.000000562 0.000000070 15 6 -0.000000535 0.000000827 -0.000000036 16 6 -0.000000287 0.000000351 0.000000112 17 6 -0.000000050 0.000000115 -0.000000096 18 6 -0.000000097 -0.000000066 -0.000000172 19 6 -0.000000473 -0.000001666 -0.000001015 20 6 -0.000000218 -0.000000534 -0.000000411 21 6 -0.000000117 -0.000000729 -0.000000414 22 6 -0.000000096 -0.000001149 -0.000000533 23 6 -0.000000320 -0.000001307 -0.000000721 24 6 -0.000000450 -0.000001125 -0.000000724 25 6 -0.000000450 -0.000000715 -0.000000551 26 6 0.000000024 0.000000536 0.000000247 27 6 -0.000000111 0.000000387 0.000000056 28 6 -0.000000225 0.000000675 0.000000119 29 6 0.000000030 0.000000978 0.000000370 30 6 0.000000145 0.000001119 0.000000573 31 6 0.000000043 0.000000956 0.000000429 32 1 0.000000913 -0.000001011 0.000000260 33 1 0.000000809 0.000000280 0.000000679 34 1 -0.000000112 -0.000000227 -0.000000015 35 1 -0.000000017 0.000000881 0.000000325 36 1 -0.000000034 0.000000122 0.000000006 37 1 0.000000047 -0.000000586 -0.000000188 38 1 -0.000000072 -0.000001250 -0.000000540 39 1 -0.000000579 -0.000001255 -0.000000905 40 1 -0.000000456 -0.000000583 -0.000000569 41 1 -0.000000260 0.000000132 -0.000000116 42 1 -0.000000040 0.000001142 0.000000414 43 1 0.000000258 0.000001400 0.000000718 44 1 0.000000546 0.000000420 0.000000619 45 1 0.000000468 0.000000034 0.000000322 46 1 -0.000000653 0.000000541 -0.000000286 47 1 -0.000000668 0.000000961 -0.000000127 48 1 -0.000000555 0.000000995 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000049 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= 1.36D-11 DEPred=-1.10D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00179 0.00297 0.00324 0.00412 0.00677 Eigenvalues --- 0.00812 0.00961 0.01134 0.01409 0.01637 Eigenvalues --- 0.01810 0.01931 0.02052 0.02068 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02191 0.02195 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02421 Eigenvalues --- 0.02500 0.02552 0.03238 0.04665 0.04690 Eigenvalues --- 0.04914 0.05142 0.05478 0.05555 0.05596 Eigenvalues --- 0.05815 0.05973 0.06747 0.06898 0.07364 Eigenvalues --- 0.07443 0.08530 0.08597 0.09845 0.12777 Eigenvalues --- 0.15143 0.15576 0.15790 0.15859 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16088 0.16170 0.16953 0.18430 Eigenvalues --- 0.19008 0.19351 0.20862 0.22016 0.22103 Eigenvalues --- 0.22408 0.22957 0.23271 0.23430 0.23987 Eigenvalues --- 0.24424 0.24668 0.24851 0.24938 0.25014 Eigenvalues --- 0.25150 0.25297 0.25814 0.26139 0.27402 Eigenvalues --- 0.27821 0.29567 0.29791 0.30661 0.31498 Eigenvalues --- 0.32974 0.33664 0.34435 0.34505 0.34518 Eigenvalues --- 0.34609 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35427 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35812 0.35966 0.36089 0.36664 0.36984 Eigenvalues --- 0.40198 0.40306 0.41091 0.41976 0.42452 Eigenvalues --- 0.43001 0.44635 0.45512 0.45981 0.46743 Eigenvalues --- 0.46879 0.46965 0.47599 0.47787 0.48085 Eigenvalues --- 0.48370 0.49172 0.49448 0.50983 0.51615 Eigenvalues --- 0.52546 0.53966 0.54369 0.56542 0.59599 Eigenvalues --- 0.63207 0.67833 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.31999809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78562799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 -0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00001 -0.00001 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82539 D7 -2.92466 0.00000 0.00000 -0.00001 -0.00001 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00001 -0.00001 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00001 0.00001 -3.10847 D13 0.04392 0.00000 0.00000 0.00001 0.00001 0.04392 D14 -1.56101 0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53645 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54052 -0.00000 0.00000 -0.00001 -0.00001 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00001 -0.00001 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00001 -0.00001 -2.64521 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 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D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000032 0.000004 NO Predicted change in Energy=-1.248459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976536 6.695300 2 9 0 -1.994932 10.815070 2.800231 3 9 0 2.386820 9.360404 -0.036208 4 8 0 1.081047 8.426426 4.479425 5 7 0 1.111864 11.203948 5.090592 6 7 0 2.122270 10.931476 5.941120 7 7 0 2.691579 12.622671 4.553005 8 7 0 -0.489687 7.380878 6.490438 9 7 0 3.765490 4.212492 11.970509 10 6 0 3.042669 11.807015 5.579367 11 6 0 1.468314 12.209214 4.271958 12 6 0 -0.110365 10.433908 5.116128 13 6 0 -0.055276 9.193678 4.184159 14 6 0 -1.352878 8.342780 4.378976 15 6 0 -1.366042 7.118864 3.456105 16 6 0 -1.475984 7.894149 5.808418 17 6 0 -2.183964 7.277332 8.050462 18 6 0 -0.864676 7.031818 7.769168 19 6 0 2.980422 4.692563 11.260196 20 6 0 0.122897 6.437262 8.679394 21 6 0 -0.115375 6.360388 10.059261 22 6 0 0.815469 5.786767 10.908717 23 6 0 2.015191 5.282258 10.387341 24 6 0 2.268720 5.360289 9.011658 25 6 0 1.328095 5.933272 8.170917 26 6 0 0.068878 9.646685 2.734785 27 6 0 1.185276 9.289557 1.978181 28 6 0 1.299768 9.720091 0.665688 29 6 0 0.335903 10.505880 0.054370 30 6 0 -0.782584 10.869143 0.796873 31 6 0 -0.895173 10.438617 2.108435 32 1 0 3.999947 11.861934 6.080472 33 1 0 0.813913 12.605643 3.508076 34 1 0 0.898236 7.980061 5.329389 35 1 0 -2.211527 8.977199 4.142404 36 1 0 -2.733962 7.069959 8.957248 37 1 0 -1.029270 6.767077 10.479596 38 1 0 0.623751 5.734261 11.974965 39 1 0 3.197128 4.969676 8.608946 40 1 0 1.518967 5.987397 7.104990 41 1 0 1.958255 8.675597 2.423276 42 1 0 0.459444 10.823637 -0.974776 43 1 0 -1.569419 11.482003 0.371150 44 1 0 -0.941489 11.084450 4.839074 45 1 0 -0.251448 10.109594 6.148627 46 1 0 -0.485092 6.498891 3.638093 47 1 0 -2.260449 6.516997 3.635705 48 1 0 -1.365592 7.427200 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792525 0.000000 5 N 5.441315 3.879325 5.595377 2.844134 0.000000 6 N 5.930898 5.179777 6.186009 3.081554 1.348539 7 N 7.626734 5.320059 5.638806 4.495297 2.190268 8 N 2.553705 5.260899 7.402021 2.757635 4.374974 9 N 9.342829 12.683473 13.136323 9.004434 10.161468 10 C 7.211366 5.838234 6.160416 4.060322 2.081009 11 C 6.590741 4.012941 5.245919 3.808215 1.344537 12 C 4.083929 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842867 15 C 3.712548 3.806260 5.595062 2.957219 5.049700 16 C 1.734644 4.224959 7.157571 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973230 5.919596 18 C 2.540648 6.346716 8.770315 4.068560 5.337428 19 C 8.183197 11.567638 12.237232 7.970460 9.162623 20 C 3.979691 7.629873 9.467408 4.744952 6.048045 21 C 4.695275 8.721837 10.824951 6.069144 7.046549 22 C 6.069271 9.946343 11.620302 6.955152 7.955141 23 C 6.759253 10.210649 11.199097 6.757359 7.996122 24 C 6.292593 9.301355 9.893369 5.599367 7.131720 25 C 4.977814 7.982401 8.956731 4.461386 6.108615 26 C 5.260835 2.372492 3.623977 2.357389 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945753 5.143243 30 C 6.922378 2.342254 3.607692 4.795954 4.705003 31 C 5.602074 1.352690 4.066142 3.684555 3.675213 32 H 7.998604 6.913355 6.802470 4.783936 3.123112 33 H 6.772247 3.405408 5.056437 4.298922 2.134920 34 H 4.097115 4.775389 5.736799 0.977293 3.239769 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036986 6.843337 37 H 4.419135 8.734495 11.356811 6.573350 7.301482 38 H 6.765953 10.809619 12.669870 7.977468 8.806265 39 H 7.118198 9.739984 9.730045 5.786179 7.456090 40 H 4.921980 7.361037 7.945254 3.610295 5.606776 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869011 4.502745 2.595523 5.990101 6.112199 43 H 7.364061 2.554662 4.507654 5.765365 5.435046 44 H 4.146953 2.310669 6.149663 3.359328 2.072149 45 H 3.494191 3.840467 6.765643 2.719344 2.043445 46 H 4.204444 4.648766 5.471437 2.622217 5.176638 47 H 3.462231 4.386564 6.570009 3.939971 5.954552 48 H 4.608820 3.468107 4.877588 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441939 6.430435 0.000000 9 N 9.175972 11.265157 7.627345 0.000000 10 C 1.320821 1.357194 5.735703 9.952183 0.000000 11 C 2.201448 1.321481 5.662884 11.335443 2.085588 12 C 2.431634 3.599816 3.369511 10.035478 3.470106 13 C 3.293715 4.408996 2.965448 10.001886 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734076 6.925270 3.169199 10.357350 6.776705 16 C 4.710669 6.426785 1.304369 8.888138 5.981740 17 C 6.028743 8.035905 2.305422 7.756031 7.344524 18 C 5.241273 7.365344 1.377538 6.858448 6.547143 19 C 8.243363 10.390209 6.482229 1.162473 9.104457 20 C 5.629706 7.866669 2.461138 5.389761 6.853429 21 C 6.546830 8.798524 3.730685 4.829849 7.727123 22 C 7.269992 9.520737 4.875020 3.508328 8.343008 23 C 7.189856 9.400992 5.085714 2.591209 8.169749 24 C 6.363001 8.532326 4.248311 3.508925 7.344379 25 C 5.530348 7.726346 2.867735 4.831033 6.645055 26 C 4.018419 4.363596 4.421630 11.335519 4.647806 27 C 4.390756 4.473065 5.177742 11.501335 4.770329 28 C 5.474865 5.047113 6.527004 12.814540 5.615799 29 C 6.166527 5.501611 7.202097 13.905509 6.288491 30 C 5.908074 5.408623 6.683596 13.778466 6.195516 31 C 4.902789 4.859095 5.358744 12.559734 5.424618 32 H 2.100200 2.150279 6.356473 9.657198 1.081898 33 H 3.230222 2.148906 6.155650 12.278826 3.145697 34 H 3.253202 5.037129 1.906144 8.155991 4.393934 35 H 5.082949 6.123602 3.320578 10.941042 6.138346 36 H 6.898647 8.925607 3.349417 7.712830 8.198734 37 H 6.918973 9.124537 4.072013 5.633688 8.123664 38 H 8.103326 10.334969 5.833621 3.490891 9.145118 39 H 6.619341 8.676091 4.888208 3.492345 7.480068 40 H 5.114928 7.205172 2.520745 5.645390 6.206219 41 H 4.182239 4.544547 4.920419 10.692757 4.576314 42 H 7.113806 6.226982 8.275437 14.906964 7.113148 43 H 6.704939 6.078251 7.445182 14.691909 6.964375 44 H 3.259528 3.955647 4.080143 10.965255 4.116267 45 H 2.520533 4.186045 2.760342 9.209013 3.749200 46 H 5.634721 6.959093 2.985597 9.629342 6.662569 47 H 6.634062 7.914750 3.468629 10.540002 7.738551 48 H 6.076985 6.932216 4.175835 11.318502 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811652 3.912250 4.669285 18 C 6.669239 4.379706 4.263925 3.667474 4.342978 19 C 10.374102 8.959107 8.918846 8.913629 9.256486 20 C 7.385869 5.359520 5.276051 4.929758 5.473963 21 C 8.379123 6.405322 6.522880 6.142225 6.763218 22 C 9.258542 7.483795 7.588474 7.339786 7.878763 23 C 9.256334 7.670931 7.620074 7.537317 7.927667 24 C 8.367388 6.824721 6.587912 6.593404 6.867915 25 C 7.389789 5.626422 5.332748 5.231841 5.558188 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661337 28 C 4.385126 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081901 4.350867 5.121835 5.093161 30 C 4.351844 4.392866 3.848359 4.420317 4.634278 31 C 3.660863 3.108402 2.562017 3.123681 3.613682 32 H 3.130574 4.456891 5.211566 6.628142 7.627440 33 H 1.081163 2.855968 3.585258 4.860601 5.904206 34 H 4.396463 2.661601 1.921875 2.470297 3.062321 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125454 5.740524 5.870939 4.948540 5.668877 37 H 8.624938 6.561771 6.816861 6.309131 7.040355 38 H 10.098248 8.346811 8.551334 8.271064 8.857052 39 H 8.614474 7.279912 6.928136 7.069161 7.210637 40 H 6.836640 5.136318 4.614080 4.607221 4.787259 41 H 4.017975 3.823911 2.724595 3.859939 3.813279 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997295 5.073673 4.697669 5.095515 5.347457 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707091 3.511155 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158040 3.762388 2.485247 3.716610 1.401804 26 C 3.860726 6.240638 5.749267 10.281199 6.755864 27 C 4.868284 7.230036 6.544862 10.512407 7.360060 28 C 6.122626 8.522814 7.897535 11.846698 8.739650 29 C 6.573671 8.983915 8.545677 12.898010 9.538871 30 C 5.869155 8.214592 7.958938 12.719728 9.088212 31 C 4.527863 6.852911 6.606899 11.480075 7.760465 32 H 6.767803 7.946080 7.060189 8.903306 7.156324 33 H 5.721309 7.616524 7.214020 11.287425 8.078920 34 H 2.423586 4.171093 3.155874 7.093491 3.768808 35 H 2.118874 4.261834 4.330350 9.796806 5.699570 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825945 2.737585 2.728296 4.581547 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183322 5.881609 4.632052 2.674487 3.407296 40 H 3.779753 4.033553 2.685834 4.591099 2.151776 41 H 4.885063 7.125892 6.264943 9.746822 6.893308 42 H 7.638031 10.050811 9.622252 13.915457 10.609267 43 H 6.515007 8.776603 8.662071 13.615024 9.866117 44 H 3.376882 5.133313 5.001517 9.872609 6.121873 45 H 2.554100 3.920880 3.531983 8.118950 4.475594 46 H 2.763860 4.791778 4.182568 8.565574 5.078205 47 H 2.689352 4.480406 4.393033 9.430173 5.579023 48 H 3.434340 5.703706 5.399252 10.233849 6.521422 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030046 9.070256 9.022083 7.912752 6.702730 27 C 8.693421 9.600040 9.352068 8.129133 7.045212 28 C 10.076182 10.982952 10.710591 9.465832 8.406501 29 C 10.839123 11.845542 11.699425 10.509325 9.368645 30 C 10.323074 11.429511 11.446306 10.350876 9.121091 31 C 8.969708 10.100049 10.178338 9.135323 7.873674 32 H 7.939372 8.388117 8.110519 7.338964 6.830650 33 H 9.098615 10.063129 10.119256 9.214176 8.156408 34 H 5.101219 5.995523 5.840258 4.722345 3.528229 35 H 6.800791 8.069979 8.397439 7.540842 6.166306 36 H 2.928297 4.248915 5.272144 5.287037 4.290767 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244294 9.036261 8.657039 7.382035 6.399439 42 H 11.916416 12.911786 12.736756 11.526080 10.407397 43 H 11.054622 12.213261 12.313016 11.263440 10.001018 44 H 7.088693 8.245781 8.555154 7.777012 6.541163 45 H 5.419236 6.517945 6.812307 6.091313 4.901660 46 H 6.433294 7.420280 7.299587 6.144518 4.914678 47 H 6.774064 7.930398 8.086425 7.124059 5.812618 48 H 7.826018 8.928286 8.927719 7.816124 6.534655 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617317 5.600739 6.418594 7.181782 7.195461 33 H 3.147774 3.670819 4.079416 4.070083 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100476 36 H 7.294826 8.306288 9.593964 10.024513 9.210504 37 H 8.335477 9.140086 10.509877 11.159197 10.518694 38 H 10.049671 10.625023 12.010146 12.843356 12.381217 39 H 8.134256 8.165534 9.447845 10.583805 10.567417 40 H 5.881483 6.107354 7.446185 8.457397 8.301863 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438112 5.221124 47 H 4.004044 4.723081 5.635242 5.956357 5.402242 48 H 2.662849 3.187451 3.923814 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462593 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025303 4.971951 0.000000 35 H 2.829410 7.117598 4.766682 3.474743 0.000000 36 H 7.850812 8.751251 8.539595 5.213684 5.205116 37 H 9.141911 8.402552 9.278376 5.631273 6.814865 38 H 11.035693 9.148340 10.905974 7.020159 8.938930 39 H 9.429363 7.385182 9.487180 5.010271 8.078600 40 H 7.113860 6.458722 7.565453 2.740215 5.624271 41 H 3.368889 5.262731 4.234569 3.170631 4.520336 42 H 3.389604 7.961767 4.837060 6.929716 6.060441 43 H 2.135748 7.984894 4.096723 6.552637 4.572603 44 H 2.806357 5.153964 2.677130 3.641734 2.557117 45 H 4.104362 4.598880 3.786524 2.554962 3.024758 46 H 4.246111 7.405607 6.244736 2.639686 3.062175 47 H 4.424436 8.587071 6.821993 3.871229 2.512316 48 H 3.062601 7.870494 5.725138 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305485 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301613 4.959074 4.305455 0.000000 40 H 4.763424 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801821 10.083011 7.316499 5.416441 42 H 11.087517 12.242328 13.914903 11.559044 9.475992 43 H 9.723342 11.167049 13.133737 11.532200 9.223526 44 H 6.023989 7.103724 9.055133 8.290388 6.096570 45 H 4.826034 5.525823 7.338646 6.660676 4.587103 46 H 5.803184 6.868349 8.444977 6.372332 4.036985 47 H 5.371108 6.958246 8.858586 7.544035 5.157557 48 H 6.700435 8.105762 9.917404 8.081616 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490526 6.393288 6.056409 4.762142 4.403924 47 H 4.891523 6.870335 5.982150 4.904016 4.822615 48 H 3.550590 5.129143 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9618012201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000036 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3167 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2411 2233. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000609 0.000000193 2 9 0.000000282 0.000001050 0.000000651 3 9 -0.000000317 0.000000509 -0.000000041 4 8 -0.000000174 -0.000000032 -0.000000090 5 7 0.000000680 0.000000019 0.000000288 6 7 0.000000717 -0.000000593 0.000000380 7 7 0.000000735 -0.000000371 0.000000411 8 7 -0.000000314 0.000000085 -0.000000168 9 7 -0.000000481 -0.000002028 -0.000001134 10 6 0.000000770 -0.000000785 0.000000392 11 6 0.000000876 0.000000014 0.000000578 12 6 0.000000368 0.000000052 0.000000426 13 6 0.000000121 0.000000321 0.000000186 14 6 -0.000000141 0.000000561 0.000000135 15 6 -0.000000502 0.000000739 -0.000000135 16 6 0.000000086 0.000000432 0.000000018 17 6 -0.000000046 0.000000197 0.000000079 18 6 -0.000000175 -0.000000211 -0.000000145 19 6 -0.000000340 -0.000001734 -0.000000895 20 6 -0.000000205 -0.000000531 -0.000000320 21 6 -0.000000082 -0.000000724 -0.000000362 22 6 -0.000000164 -0.000001095 -0.000000561 23 6 -0.000000371 -0.000001295 -0.000000741 24 6 -0.000000451 -0.000001106 -0.000000791 25 6 -0.000000347 -0.000000749 -0.000000553 26 6 0.000000022 0.000000558 0.000000228 27 6 -0.000000149 0.000000455 0.000000053 28 6 -0.000000144 0.000000612 0.000000166 29 6 -0.000000043 0.000000988 0.000000341 30 6 0.000000145 0.000001128 0.000000488 31 6 0.000000224 0.000000889 0.000000502 32 1 0.000000879 -0.000000993 0.000000271 33 1 0.000000854 0.000000208 0.000000747 34 1 -0.000000204 -0.000000032 -0.000000195 35 1 -0.000000020 0.000000869 0.000000319 36 1 -0.000000023 0.000000094 0.000000034 37 1 0.000000030 -0.000000579 -0.000000191 38 1 -0.000000070 -0.000001266 -0.000000539 39 1 -0.000000575 -0.000001293 -0.000000914 40 1 -0.000000480 -0.000000605 -0.000000571 41 1 -0.000000246 0.000000177 -0.000000133 42 1 -0.000000038 0.000001143 0.000000409 43 1 0.000000239 0.000001396 0.000000716 44 1 0.000000602 0.000000431 0.000000555 45 1 0.000000438 0.000000020 0.000000370 46 1 -0.000000693 0.000000542 -0.000000303 47 1 -0.000000671 0.000000966 -0.000000123 48 1 -0.000000556 0.000000960 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000039 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= -2.27D-12 DEPred=-1.25D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00180 0.00293 0.00324 0.00412 0.00667 Eigenvalues --- 0.00812 0.00966 0.01134 0.01408 0.01637 Eigenvalues --- 0.01809 0.01930 0.02050 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02192 0.02195 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02550 0.03238 0.04673 0.04693 Eigenvalues --- 0.04927 0.05147 0.05479 0.05552 0.05597 Eigenvalues --- 0.05809 0.05986 0.06749 0.06906 0.07379 Eigenvalues --- 0.07441 0.08534 0.08589 0.09855 0.12772 Eigenvalues --- 0.15088 0.15577 0.15792 0.15862 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16088 0.16169 0.16906 0.18459 Eigenvalues --- 0.19037 0.19347 0.20848 0.22020 0.22161 Eigenvalues --- 0.22438 0.22956 0.23271 0.23436 0.23987 Eigenvalues --- 0.24435 0.24656 0.24849 0.24937 0.25016 Eigenvalues --- 0.25151 0.25311 0.25813 0.26155 0.27348 Eigenvalues --- 0.27826 0.29563 0.29780 0.30633 0.31489 Eigenvalues --- 0.32976 0.33666 0.34444 0.34505 0.34528 Eigenvalues --- 0.34618 0.34698 0.34796 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35494 0.35496 0.35667 Eigenvalues --- 0.35816 0.35966 0.36091 0.36682 0.36979 Eigenvalues --- 0.40078 0.40318 0.41094 0.41974 0.42454 Eigenvalues --- 0.42998 0.44615 0.45512 0.45994 0.46735 Eigenvalues --- 0.46875 0.46966 0.47596 0.47782 0.48083 Eigenvalues --- 0.48368 0.49156 0.49434 0.50933 0.51612 Eigenvalues --- 0.52576 0.53951 0.54388 0.56531 0.59612 Eigenvalues --- 0.63210 0.67871 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.29964884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80029414D-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 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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 0.000022 0.000004 NO Predicted change in Energy=-5.851488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964474 7.976567 6.695312 2 9 0 -1.994934 10.815057 2.800224 3 9 0 2.386831 9.360408 -0.036204 4 8 0 1.081054 8.426435 4.479430 5 7 0 1.111855 11.203964 5.090584 6 7 0 2.122268 10.931501 5.941105 7 7 0 2.691551 12.622707 4.552994 8 7 0 -0.489682 7.380877 6.490441 9 7 0 3.765469 4.212436 11.970502 10 6 0 3.042656 11.807051 5.579350 11 6 0 1.468289 12.209238 4.271952 12 6 0 -0.110367 10.433914 5.116124 13 6 0 -0.055271 9.193682 4.184160 14 6 0 -1.352870 8.342779 4.378978 15 6 0 -1.366026 7.118857 3.456115 16 6 0 -1.475976 7.894156 5.808424 17 6 0 -2.183953 7.277360 8.050474 18 6 0 -0.864670 7.031828 7.769175 19 6 0 2.980407 4.692519 11.260191 20 6 0 0.122899 6.437261 8.679399 21 6 0 -0.115368 6.360394 10.059267 22 6 0 0.815471 5.786760 10.908720 23 6 0 2.015182 5.282230 10.387340 24 6 0 2.268706 5.360254 9.011656 25 6 0 1.328086 5.933250 8.170917 26 6 0 0.068883 9.646684 2.734784 27 6 0 1.185285 9.289561 1.978184 28 6 0 1.299775 9.720090 0.665689 29 6 0 0.335906 10.505870 0.054367 30 6 0 -0.782584 10.869129 0.796867 31 6 0 -0.895172 10.438608 2.108430 32 1 0 3.999935 11.861979 6.080450 33 1 0 0.813879 12.605663 3.508074 34 1 0 0.898242 7.980069 5.329394 35 1 0 -2.211521 8.977193 4.142401 36 1 0 -2.733950 7.069998 8.957263 37 1 0 -1.029254 6.767098 10.479605 38 1 0 0.623757 5.734259 11.974969 39 1 0 3.197105 4.969624 8.608939 40 1 0 1.518954 5.987369 7.104989 41 1 0 1.958266 8.675607 2.423282 42 1 0 0.459447 10.823624 -0.974780 43 1 0 -1.569422 11.481983 0.371140 44 1 0 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6.333732 9.519743 4.973228 5.919588 18 C 2.540648 6.346716 8.770318 4.068561 5.337436 19 C 8.183197 11.567651 12.237240 7.970470 9.162667 20 C 3.979691 7.629877 9.467412 4.744956 6.048065 21 C 4.695276 8.721840 10.824953 6.069145 7.046564 22 C 6.069271 9.946350 11.620305 6.955155 7.955166 23 C 6.759253 10.210659 11.199104 6.757368 7.996160 24 C 6.292592 9.301365 9.893379 5.599380 7.131765 25 C 4.977814 7.982409 8.956739 4.461398 6.108653 26 C 5.260829 2.372492 3.623977 2.357390 3.010432 27 C 6.418391 3.621696 2.346591 2.648034 3.654773 28 C 7.588152 4.075574 1.343024 4.033114 4.670856 29 C 7.835307 3.614989 2.350868 4.945754 5.143239 30 C 6.922370 2.342254 3.607692 4.795954 4.704999 31 C 5.602066 1.352690 4.066142 3.684555 3.675209 32 H 7.998592 6.913349 6.802457 4.783941 3.123112 33 H 6.772220 3.405401 5.056458 4.298937 2.134920 34 H 4.097110 4.775387 5.736800 0.977293 3.239778 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244360 10.599567 6.036983 6.843326 37 H 4.419137 8.734496 11.356810 6.573348 7.301485 38 H 6.765953 10.809625 12.669872 7.977470 8.806286 39 H 7.118198 9.739997 9.730058 5.786196 7.456145 40 H 4.921978 7.361045 7.945265 3.610313 5.606820 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595523 5.990102 6.112196 43 H 7.364052 2.554662 4.507654 5.765366 5.435042 44 H 4.146926 2.310670 6.149664 3.359328 2.072148 45 H 3.494170 3.840470 6.765642 2.719342 2.043445 46 H 4.204455 4.648768 5.471445 2.622216 5.176641 47 H 3.462249 4.386563 6.570013 3.939971 5.954553 48 H 4.608830 3.468109 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441957 6.430453 0.000000 9 N 9.176032 11.265229 7.627345 0.000000 10 C 1.320821 1.357194 5.735723 9.952259 0.000000 11 C 2.201448 1.321481 5.662898 11.335500 2.085588 12 C 2.431634 3.599816 3.369520 10.035506 3.470106 13 C 3.293713 4.409000 2.965453 10.001899 4.286421 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734076 6.925276 3.169191 10.357331 6.776708 16 C 4.710671 6.426786 1.304369 8.888139 5.981743 17 C 6.028741 8.035897 2.305422 7.756030 7.344521 18 C 5.241287 7.365356 1.377538 6.858448 6.547159 19 C 8.243420 10.390275 6.482230 1.162473 9.104526 20 C 5.629736 7.866698 2.461138 5.389761 6.853461 21 C 6.546853 8.798545 3.730685 4.829849 7.727149 22 C 7.270026 9.520773 4.875020 3.508328 8.343048 23 C 7.189905 9.401047 5.085714 2.591209 8.169808 24 C 6.363059 8.532391 4.248311 3.508925 7.344448 25 C 5.530397 7.726399 2.867735 4.831033 6.645111 26 C 4.018412 4.363597 4.421633 11.335531 4.647802 27 C 4.390746 4.473069 5.177746 11.501346 4.770323 28 C 5.474854 5.047115 6.527007 12.814550 5.615791 29 C 6.166517 5.501609 7.202099 13.905520 6.288482 30 C 5.908066 5.408617 6.683598 13.778479 6.195507 31 C 4.902783 4.859090 5.358746 12.559747 5.424611 32 H 2.100201 2.150279 6.356495 9.657286 1.081898 33 H 3.230222 2.148906 6.155662 12.278877 3.145697 34 H 3.253210 5.037146 1.906147 8.156002 4.393948 35 H 5.082950 6.123600 3.320579 10.941045 6.138346 36 H 6.898643 8.925594 3.349417 7.712828 8.198728 37 H 6.918983 9.124543 4.072013 5.633688 8.123674 38 H 8.103355 10.334999 5.833621 3.490891 9.145152 39 H 6.619410 8.676172 4.888208 3.492345 7.480152 40 H 5.114984 7.205233 2.520745 5.645390 6.206283 41 H 4.182228 4.544555 4.920423 10.692767 4.576310 42 H 7.113795 6.226980 8.275439 14.906976 7.113138 43 H 6.704932 6.078243 7.445183 14.691922 6.964365 44 H 3.259529 3.955644 4.080148 10.965282 4.116266 45 H 2.520536 4.186044 2.760351 9.209041 3.749202 46 H 5.634721 6.959104 2.985586 9.629318 6.662575 47 H 6.634063 7.914754 3.468619 10.539976 7.738554 48 H 6.076982 6.932221 4.175828 11.318483 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965558 2.519008 1.503240 2.479221 17 C 7.206908 4.782677 4.811649 3.912250 4.669289 18 C 6.669246 4.379708 4.263927 3.667474 4.342973 19 C 10.374153 8.959133 8.918858 8.913629 9.256468 20 C 7.385891 5.359532 5.276057 4.929758 5.473953 21 C 8.379138 6.405330 6.522884 6.142226 6.763211 22 C 9.258569 7.483808 7.588480 7.339787 7.878752 23 C 9.256377 7.670954 7.620084 7.537317 7.927651 24 C 8.367440 6.824748 6.587925 6.593403 6.867896 25 C 7.389832 5.626445 5.332759 5.231840 5.558171 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582587 2.532686 3.619729 3.661342 28 C 4.385133 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081902 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848358 4.420316 4.634280 31 C 3.660861 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211566 6.628145 7.627443 33 H 1.081163 2.855967 3.585265 4.860602 5.904213 34 H 4.396477 2.661603 1.921875 2.470294 3.062314 35 H 4.899378 2.735877 2.167493 1.093495 2.153895 36 H 8.125438 5.740511 5.870935 4.948540 5.668883 37 H 8.624939 6.561770 6.816861 6.309132 7.040353 38 H 10.098270 8.346822 8.551338 8.271064 8.857043 39 H 8.614539 7.279945 6.928152 7.069160 7.210615 40 H 6.836690 5.136345 4.614095 4.607219 4.787239 41 H 4.017986 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129901 5.434732 6.172667 6.057267 43 H 4.997291 5.073674 4.697669 5.095514 5.347458 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220114 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749268 10.281210 6.755868 27 C 4.868285 7.230036 6.544864 10.512417 7.360065 28 C 6.122626 8.522813 7.897537 11.846707 8.739654 29 C 6.573670 8.983913 8.545678 12.898021 9.538875 30 C 5.869153 8.214588 7.958939 12.719739 9.088216 31 C 4.527861 6.852907 6.606899 11.480086 7.760469 32 H 6.767807 7.946081 7.060208 8.903387 7.156362 33 H 5.721306 7.616508 7.214024 11.287471 8.078938 34 H 2.423584 4.171091 3.155876 7.093501 3.768812 35 H 2.118874 4.261834 4.330351 9.796810 5.699572 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825946 2.737586 2.728297 4.581548 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779752 4.033552 2.685834 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746831 6.893313 42 H 7.638030 10.050809 9.622253 13.915467 10.609271 43 H 6.515005 8.776598 8.662071 13.615035 9.866120 44 H 3.376874 5.133297 5.001515 9.872633 6.121880 45 H 2.554097 3.920869 3.531986 8.118977 4.475606 46 H 2.763860 4.791782 4.182562 8.565551 5.078192 47 H 2.689353 4.480413 4.393028 9.430149 5.579011 48 H 3.434340 5.703709 5.399248 10.233832 6.521413 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030049 9.070261 9.022092 7.912763 6.702740 27 C 8.693423 9.600044 9.352076 8.129144 7.045222 28 C 10.076184 10.982956 10.710598 9.465842 8.406510 29 C 10.839125 11.845547 11.699433 10.509334 9.368653 30 C 10.323077 11.429516 11.446315 10.350886 9.121099 31 C 8.969711 10.100054 10.178347 9.135334 7.873682 32 H 7.939404 8.388164 8.110589 7.339043 6.830714 33 H 9.098626 10.063150 10.119293 9.214222 8.156445 34 H 5.101220 5.995527 5.840267 4.722357 3.528241 35 H 6.800793 8.069982 8.397442 7.540844 6.166307 36 H 2.928297 4.248915 5.272143 5.287036 4.290766 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244297 9.036265 8.657047 7.382046 6.399449 42 H 11.916418 12.911791 12.736764 11.526090 10.407405 43 H 11.054625 12.213266 12.313025 11.263450 10.001025 44 H 7.088698 8.245793 8.555174 7.777036 6.541182 45 H 5.419244 6.517959 6.812330 6.091341 4.901684 46 H 6.433283 7.420265 7.299566 6.144494 4.914656 47 H 6.774055 7.930385 8.086404 7.124034 5.812595 48 H 7.826012 8.928276 8.927703 7.816106 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600731 6.418582 7.181770 7.195450 33 H 3.147785 3.670836 4.079434 4.070096 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294822 8.306287 9.593964 10.024510 9.210499 37 H 8.335477 9.140086 10.509876 11.159197 10.518694 38 H 10.049675 10.625026 12.010148 12.843359 12.381222 39 H 8.134271 8.165549 9.447858 10.583818 10.567430 40 H 5.881495 6.107367 7.446196 8.457407 8.301871 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438118 5.221128 47 H 4.004046 4.723085 5.635246 5.956359 5.402243 48 H 2.662851 3.187454 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025317 4.971965 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850806 8.751248 8.539575 5.213682 5.205115 37 H 9.141911 8.402567 9.278374 5.631271 6.814868 38 H 11.035698 9.148381 10.905991 7.020162 8.938934 39 H 9.429376 7.385279 9.487237 5.010287 8.078602 40 H 7.113869 6.458792 7.565497 2.740233 5.624270 41 H 3.368889 5.262724 4.234588 3.170633 4.520337 42 H 3.389604 7.961754 4.837073 6.929716 6.060439 43 H 2.135748 7.984883 4.096723 6.552636 4.572600 44 H 2.806358 5.153963 2.677123 3.641734 2.557114 45 H 4.104364 4.598882 3.786521 2.554963 3.024761 46 H 4.246115 7.405612 6.244749 2.639679 3.062176 47 H 4.424436 8.587074 6.821996 3.871223 2.512315 48 H 3.062604 7.870493 5.725146 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305485 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301612 4.959075 4.305455 0.000000 40 H 4.763423 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801820 10.083013 7.316515 5.416456 42 H 11.087515 12.242328 13.914907 11.559056 9.476001 43 H 9.723335 11.167049 13.133743 11.532213 9.223533 44 H 6.023970 7.103721 9.055142 8.290417 6.096592 45 H 4.826020 5.525822 7.338658 6.660709 4.587131 46 H 5.803189 6.868343 8.444963 6.372304 4.036959 47 H 5.371118 6.958245 8.858575 7.544004 5.157529 48 H 6.700440 8.105760 9.917395 8.081594 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490534 6.393294 6.056412 4.762141 4.403923 47 H 4.891528 6.870337 5.982150 4.904012 4.822615 48 H 3.550593 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9610272865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000020 0.000009 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000010 0.000000549 0.000000233 2 9 0.000000343 0.000001059 0.000000618 3 9 -0.000000293 0.000000488 -0.000000050 4 8 -0.000000044 0.000000009 -0.000000143 5 7 0.000000511 -0.000000250 0.000000499 6 7 0.000000601 -0.000000419 0.000000212 7 7 0.000001097 -0.000000448 0.000000621 8 7 -0.000000124 -0.000000015 -0.000000160 9 7 -0.000000434 -0.000002015 -0.000001100 10 6 0.000000853 -0.000000629 0.000000291 11 6 0.000000756 -0.000000129 0.000000608 12 6 0.000000494 0.000000216 0.000000343 13 6 -0.000000029 0.000000402 0.000000120 14 6 -0.000000167 0.000000617 0.000000122 15 6 -0.000000542 0.000000824 -0.000000052 16 6 -0.000000242 0.000000333 0.000000076 17 6 -0.000000098 0.000000129 -0.000000054 18 6 -0.000000127 -0.000000075 -0.000000129 19 6 -0.000000429 -0.000001691 -0.000000974 20 6 -0.000000206 -0.000000537 -0.000000390 21 6 -0.000000118 -0.000000731 -0.000000353 22 6 -0.000000129 -0.000001140 -0.000000546 23 6 -0.000000315 -0.000001318 -0.000000744 24 6 -0.000000442 -0.000001128 -0.000000716 25 6 -0.000000402 -0.000000726 -0.000000566 26 6 0.000000020 0.000000554 0.000000239 27 6 -0.000000125 0.000000402 0.000000061 28 6 -0.000000187 0.000000655 0.000000124 29 6 0.000000008 0.000000984 0.000000367 30 6 0.000000134 0.000001118 0.000000567 31 6 0.000000083 0.000000935 0.000000443 32 1 0.000000859 -0.000001019 0.000000247 33 1 0.000000774 0.000000274 0.000000647 34 1 -0.000000103 -0.000000205 -0.000000057 35 1 -0.000000003 0.000000863 0.000000323 36 1 -0.000000032 0.000000123 0.000000015 37 1 0.000000041 -0.000000584 -0.000000192 38 1 -0.000000078 -0.000001253 -0.000000536 39 1 -0.000000580 -0.000001257 -0.000000914 40 1 -0.000000459 -0.000000576 -0.000000584 41 1 -0.000000244 0.000000140 -0.000000118 42 1 -0.000000039 0.000001142 0.000000408 43 1 0.000000256 0.000001395 0.000000718 44 1 0.000000549 0.000000431 0.000000601 45 1 0.000000467 0.000000022 0.000000332 46 1 -0.000000650 0.000000528 -0.000000287 47 1 -0.000000661 0.000000968 -0.000000124 48 1 -0.000000553 0.000000987 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000592 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 0.000000036 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= 1.00D-11 DEPred=-5.85D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00179 0.00297 0.00324 0.00413 0.00677 Eigenvalues --- 0.00812 0.00962 0.01133 0.01408 0.01637 Eigenvalues --- 0.01810 0.01930 0.02052 0.02069 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02192 0.02195 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02500 0.02555 0.03236 0.04665 0.04691 Eigenvalues --- 0.04904 0.05143 0.05479 0.05555 0.05596 Eigenvalues --- 0.05812 0.05974 0.06747 0.06896 0.07373 Eigenvalues --- 0.07444 0.08530 0.08585 0.09847 0.12778 Eigenvalues --- 0.15139 0.15576 0.15790 0.15858 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16088 0.16169 0.16939 0.18417 Eigenvalues --- 0.19005 0.19352 0.20863 0.22018 0.22119 Eigenvalues --- 0.22420 0.22956 0.23267 0.23430 0.23989 Eigenvalues --- 0.24424 0.24670 0.24851 0.24938 0.25015 Eigenvalues --- 0.25151 0.25307 0.25814 0.26145 0.27387 Eigenvalues --- 0.27826 0.29564 0.29778 0.30650 0.31496 Eigenvalues --- 0.32971 0.33666 0.34435 0.34505 0.34519 Eigenvalues --- 0.34605 0.34697 0.34797 0.35336 0.35419 Eigenvalues --- 0.35427 0.35469 0.35493 0.35497 0.35668 Eigenvalues --- 0.35813 0.35965 0.36093 0.36688 0.36974 Eigenvalues --- 0.40068 0.40310 0.41084 0.41969 0.42453 Eigenvalues --- 0.42999 0.44625 0.45511 0.45992 0.46744 Eigenvalues --- 0.46872 0.46965 0.47599 0.47777 0.48083 Eigenvalues --- 0.48363 0.49165 0.49452 0.51004 0.51577 Eigenvalues --- 0.52552 0.53965 0.54376 0.56542 0.59596 Eigenvalues --- 0.63226 0.67846 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.03544804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79457507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.644803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976540 6.695302 2 9 0 -1.994933 10.815069 2.800230 3 9 0 2.386820 9.360403 -0.036208 4 8 0 1.081047 8.426428 4.479425 5 7 0 1.111864 11.203949 5.090591 6 7 0 2.122269 10.931479 5.941120 7 7 0 2.691579 12.622672 4.553003 8 7 0 -0.489687 7.380879 6.490438 9 7 0 3.765488 4.212486 11.970508 10 6 0 3.042668 11.807018 5.579366 11 6 0 1.468313 12.209215 4.271956 12 6 0 -0.110365 10.433910 5.116127 13 6 0 -0.055275 9.193679 4.184159 14 6 0 -1.352878 8.342781 4.378976 15 6 0 -1.366041 7.118864 3.456107 16 6 0 -1.475983 7.894150 5.808419 17 6 0 -2.183963 7.277335 8.050464 18 6 0 -0.864676 7.031820 7.769169 19 6 0 2.980421 4.692558 11.260195 20 6 0 0.122898 6.437262 8.679395 21 6 0 -0.115376 6.360384 10.059261 22 6 0 0.815468 5.786762 10.908717 23 6 0 2.015190 5.282255 10.387341 24 6 0 2.268721 5.360290 9.011659 25 6 0 1.328096 5.933275 8.170918 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289557 1.978181 28 6 0 1.299768 9.720090 0.665687 29 6 0 0.335903 10.505878 0.054369 30 6 0 -0.782585 10.869141 0.796872 31 6 0 -0.895173 10.438616 2.108434 32 1 0 3.999946 11.861938 6.080471 33 1 0 0.813913 12.605643 3.508073 34 1 0 0.898236 7.980063 5.329390 35 1 0 -2.211526 8.977200 4.142404 36 1 0 -2.733961 7.069964 8.957250 37 1 0 -1.029272 6.767071 10.479597 38 1 0 0.623748 5.734252 11.974964 39 1 0 3.197129 4.969680 8.608946 40 1 0 1.518969 5.987402 7.104991 41 1 0 1.958255 8.675597 2.423277 42 1 0 0.459444 10.823635 -0.974777 43 1 0 -1.569420 11.482000 0.371148 44 1 0 -0.941490 11.084451 4.839073 45 1 0 -0.251448 10.109596 6.148626 46 1 0 -0.485091 6.498891 3.638095 47 1 0 -2.260448 6.516997 3.635707 48 1 0 -1.365591 7.427199 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916184 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792525 0.000000 5 N 5.441313 3.879325 5.595377 2.844134 0.000000 6 N 5.930896 5.179777 6.186009 3.081554 1.348539 7 N 7.626733 5.320060 5.638806 4.495297 2.190268 8 N 2.553705 5.260900 7.402022 2.757635 4.374975 9 N 9.342829 12.683475 13.136324 9.004435 10.161473 10 C 7.211365 5.838235 6.160417 4.060323 2.081009 11 C 6.590740 4.012941 5.245919 3.808215 1.344537 12 C 4.083928 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842867 15 C 3.712549 3.806259 5.595063 2.957219 5.049700 16 C 1.734644 4.224959 7.157571 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973230 5.919596 18 C 2.540648 6.346716 8.770316 4.068560 5.337429 19 C 8.183197 11.567640 12.237233 7.970461 9.162627 20 C 3.979691 7.629874 9.467409 4.744952 6.048047 21 C 4.695275 8.721839 10.824952 6.069146 7.046554 22 C 6.069271 9.946345 11.620303 6.955153 7.955147 23 C 6.759253 10.210650 11.199097 6.757360 7.996126 24 C 6.292593 9.301355 9.893369 5.599367 7.131721 25 C 4.977814 7.982400 8.956730 4.461385 6.108615 26 C 5.260835 2.372492 3.623977 2.357389 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945753 5.143243 30 C 6.922377 2.342254 3.607692 4.795954 4.705003 31 C 5.602074 1.352690 4.066142 3.684555 3.675213 32 H 7.998602 6.913356 6.802471 4.783937 3.123112 33 H 6.772246 3.405409 5.056436 4.298921 2.134920 34 H 4.097115 4.775388 5.736799 0.977293 3.239769 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036985 6.843336 37 H 4.419135 8.734498 11.356813 6.573353 7.301489 38 H 6.765953 10.809622 12.669872 7.977470 8.806273 39 H 7.118198 9.739983 9.730043 5.786178 7.456090 40 H 4.921980 7.361035 7.945251 3.610293 5.606773 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869011 4.502745 2.595523 5.990102 6.112199 43 H 7.364060 2.554662 4.507654 5.765365 5.435047 44 H 4.146952 2.310669 6.149662 3.359328 2.072149 45 H 3.494189 3.840467 6.765643 2.719344 2.043445 46 H 4.204445 4.648766 5.471438 2.622217 5.176638 47 H 3.462233 4.386563 6.570009 3.939971 5.954552 48 H 4.608820 3.468107 4.877588 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441940 6.430436 0.000000 9 N 9.175977 11.265163 7.627345 0.000000 10 C 1.320821 1.357194 5.735704 9.952190 0.000000 11 C 2.201448 1.321481 5.662885 11.335448 2.085588 12 C 2.431634 3.599816 3.369513 10.035481 3.470106 13 C 3.293715 4.408996 2.965449 10.001887 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734076 6.925270 3.169198 10.357348 6.776706 16 C 4.710668 6.426785 1.304369 8.888139 5.981740 17 C 6.028742 8.035904 2.305422 7.756031 7.344523 18 C 5.241274 7.365345 1.377538 6.858448 6.547144 19 C 8.243369 10.390215 6.482229 1.162473 9.104462 20 C 5.629709 7.866672 2.461138 5.389761 6.853431 21 C 6.546835 8.798529 3.730685 4.829849 7.727129 22 C 7.269998 9.520744 4.875020 3.508328 8.343015 23 C 7.189860 9.400996 5.085714 2.591209 8.169754 24 C 6.363003 8.532327 4.248311 3.508925 7.344381 25 C 5.530348 7.726346 2.867735 4.831033 6.645055 26 C 4.018419 4.363597 4.421630 11.335521 4.647807 27 C 4.390756 4.473065 5.177743 11.501336 4.770330 28 C 5.474866 5.047113 6.527004 12.814540 5.615800 29 C 6.166528 5.501612 7.202097 13.905510 6.288492 30 C 5.908075 5.408623 6.683596 13.778467 6.195517 31 C 4.902790 4.859095 5.358744 12.559736 5.424619 32 H 2.100200 2.150279 6.356474 9.657205 1.081898 33 H 3.230222 2.148906 6.155651 12.278831 3.145697 34 H 3.253203 5.037130 1.906144 8.155993 4.393935 35 H 5.082949 6.123602 3.320578 10.941042 6.138346 36 H 6.898646 8.925606 3.349417 7.712830 8.198734 37 H 6.918980 9.124545 4.072014 5.633688 8.123671 38 H 8.103334 10.334977 5.833622 3.490891 9.145126 39 H 6.619341 8.676091 4.888207 3.492345 7.480068 40 H 5.114925 7.205169 2.520744 5.645390 6.206216 41 H 4.182239 4.544546 4.920419 10.692758 4.576314 42 H 7.113807 6.226983 8.275437 14.906965 7.113149 43 H 6.704940 6.078252 7.445182 14.691910 6.964376 44 H 3.259528 3.955647 4.080144 10.965259 4.116267 45 H 2.520533 4.186045 2.760343 9.209017 3.749200 46 H 5.634721 6.959093 2.985596 9.629339 6.662569 47 H 6.634063 7.914750 3.468628 10.539999 7.738551 48 H 6.076986 6.932216 4.175834 11.318500 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552344 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811652 3.912250 4.669285 18 C 6.669240 4.379707 4.263926 3.667474 4.342977 19 C 10.374106 8.959110 8.918847 8.913629 9.256484 20 C 7.385871 5.359522 5.276052 4.929758 5.473962 21 C 8.379128 6.405327 6.522883 6.142226 6.763217 22 C 9.258548 7.483799 7.588476 7.339787 7.878761 23 C 9.256338 7.670934 7.620075 7.537317 7.927665 24 C 8.367389 6.824722 6.587912 6.593404 6.867913 25 C 7.389789 5.626422 5.332748 5.231841 5.558187 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661338 28 C 4.385126 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081901 4.350867 5.121835 5.093161 30 C 4.351845 4.392866 3.848358 4.420317 4.634278 31 C 3.660863 3.108402 2.562017 3.123681 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585258 4.860601 5.904205 34 H 4.396463 2.661601 1.921875 2.470296 3.062320 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125453 5.740524 5.870939 4.948540 5.668878 37 H 8.624945 6.561776 6.816864 6.309133 7.040354 38 H 10.098256 8.346817 8.551337 8.271064 8.857051 39 H 8.614474 7.279912 6.928135 7.069160 7.210636 40 H 6.836637 5.136315 4.614078 4.607219 4.787259 41 H 4.017974 3.823911 2.724595 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997296 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707091 3.511155 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719464 3.025742 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749267 10.281200 6.755864 27 C 4.868284 7.230036 6.544862 10.512408 7.360061 28 C 6.122626 8.522814 7.897535 11.846699 8.739650 29 C 6.573671 8.983915 8.545677 12.898011 9.538871 30 C 5.869155 8.214592 7.958938 12.719730 9.088213 31 C 4.527863 6.852911 6.606899 11.480076 7.760466 32 H 6.767802 7.946079 7.060190 8.903313 7.156327 33 H 5.721309 7.616524 7.214021 11.287430 8.078922 34 H 2.423586 4.171093 3.155875 7.093492 3.768808 35 H 2.118874 4.261834 4.330351 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825946 2.737584 2.728297 4.581547 2.162636 38 H 6.862966 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779752 4.033554 2.685834 4.591099 2.151776 41 H 4.885064 7.125892 6.264943 9.746823 6.893308 42 H 7.638031 10.050811 9.622253 13.915458 10.609268 43 H 6.515007 8.776603 8.662072 13.615025 9.866118 44 H 3.376882 5.133312 5.001518 9.872613 6.121875 45 H 2.554100 3.920880 3.531985 8.118954 4.475596 46 H 2.763860 4.791778 4.182567 8.565572 5.078204 47 H 2.689352 4.480406 4.393032 9.430170 5.579022 48 H 3.434340 5.703706 5.399251 10.233847 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030048 9.070258 9.022084 7.912752 6.702730 27 C 8.693423 9.600042 9.352069 8.129132 7.045212 28 C 10.076184 10.982954 10.710591 9.465831 8.406500 29 C 10.839125 11.845544 11.699425 10.509324 9.368645 30 C 10.323076 11.429513 11.446307 10.350876 9.121091 31 C 8.969711 10.100051 10.178339 9.135323 7.873673 32 H 7.939379 8.388124 8.110525 7.338966 6.830650 33 H 9.098621 10.063135 10.119259 9.214177 8.156408 34 H 5.101220 5.995524 5.840259 4.722345 3.528229 35 H 6.800792 8.069980 8.397440 7.540842 6.166306 36 H 2.928296 4.248915 5.272144 5.287038 4.290768 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244296 9.036262 8.657040 7.382034 6.399438 42 H 11.916418 12.911788 12.736757 11.526080 10.407397 43 H 11.054624 12.213263 12.313017 11.263440 10.001017 44 H 7.088697 8.245786 8.555157 7.777013 6.541163 45 H 5.419241 6.517950 6.812311 6.091315 4.901661 46 H 6.433292 7.420278 7.299585 6.144516 4.914677 47 H 6.774061 7.930396 8.086423 7.124058 5.812617 48 H 7.826017 8.928285 8.927717 7.816122 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617317 5.600740 6.418595 7.181784 7.195462 33 H 3.147774 3.670818 4.079415 4.070083 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100476 36 H 7.294825 8.306288 9.593964 10.024513 9.210504 37 H 8.335480 9.140089 10.509880 11.159200 10.518697 38 H 10.049673 10.625026 12.010148 12.843358 12.381220 39 H 8.134255 8.165533 9.447843 10.583803 10.567415 40 H 5.881481 6.107352 7.446183 8.457395 8.301860 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438112 5.221124 47 H 4.004044 4.723081 5.635242 5.956357 5.402242 48 H 2.662849 3.187451 3.923814 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462593 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025304 4.971951 0.000000 35 H 2.829409 7.117598 4.766682 3.474743 0.000000 36 H 7.850811 8.751250 8.539595 5.213684 5.205116 37 H 9.141914 8.402560 9.278383 5.631276 6.814867 38 H 11.035696 9.148349 10.905981 7.020161 8.938931 39 H 9.429362 7.385183 9.487179 5.010270 8.078600 40 H 7.113857 6.458719 7.565450 2.740212 5.624270 41 H 3.368889 5.262731 4.234567 3.170632 4.520337 42 H 3.389604 7.961768 4.837059 6.929716 6.060441 43 H 2.135748 7.984895 4.096723 6.552637 4.572603 44 H 2.806357 5.153963 2.677130 3.641734 2.557117 45 H 4.104362 4.598880 3.786524 2.554963 3.024757 46 H 4.246111 7.405608 6.244736 2.639686 3.062175 47 H 4.424436 8.587071 6.821993 3.871228 2.512316 48 H 3.062601 7.870494 5.725137 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305482 0.000000 38 H 4.707965 2.456688 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801823 10.083013 7.316498 5.416439 42 H 11.087517 12.242331 13.914906 11.559042 9.475990 43 H 9.723341 11.167052 13.133741 11.532199 9.223524 44 H 6.023989 7.103730 9.055139 8.290388 6.096568 45 H 4.826034 5.525830 7.338652 6.660676 4.587101 46 H 5.803184 6.868347 8.444974 6.372330 4.036985 47 H 5.371108 6.958244 8.858583 7.544034 5.157557 48 H 6.700435 8.105762 9.917403 8.081614 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490526 6.393289 6.056409 4.762143 4.403924 47 H 4.891523 6.870335 5.982150 4.904016 4.822615 48 H 3.550591 5.129143 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9617201222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000014 -0.000008 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000015 0.000000604 0.000000199 2 9 0.000000293 0.000001047 0.000000643 3 9 -0.000000314 0.000000509 -0.000000040 4 8 -0.000000141 -0.000000011 -0.000000105 5 7 0.000000659 -0.000000039 0.000000320 6 7 0.000000708 -0.000000615 0.000000385 7 7 0.000000780 -0.000000439 0.000000512 8 7 -0.000000249 0.000000065 -0.000000189 9 7 -0.000000436 -0.000002049 -0.000001093 10 6 0.000000792 -0.000000684 0.000000308 11 6 0.000000850 0.000000044 0.000000545 12 6 0.000000400 0.000000086 0.000000412 13 6 0.000000091 0.000000296 0.000000167 14 6 -0.000000141 0.000000579 0.000000153 15 6 -0.000000525 0.000000759 -0.000000130 16 6 -0.000000012 0.000000423 0.000000030 17 6 -0.000000076 0.000000199 0.000000028 18 6 -0.000000188 -0.000000200 -0.000000108 19 6 -0.000000536 -0.000001617 -0.000001073 20 6 -0.000000200 -0.000000529 -0.000000334 21 6 -0.000000083 -0.000000730 -0.000000316 22 6 -0.000000035 -0.000001146 -0.000000599 23 6 -0.000000309 -0.000001336 -0.000000691 24 6 -0.000000469 -0.000001132 -0.000000649 25 6 -0.000000309 -0.000000773 -0.000000560 26 6 0.000000023 0.000000571 0.000000219 27 6 -0.000000139 0.000000447 0.000000051 28 6 -0.000000148 0.000000622 0.000000163 29 6 -0.000000034 0.000000990 0.000000346 30 6 0.000000144 0.000001125 0.000000500 31 6 0.000000198 0.000000903 0.000000494 32 1 0.000000871 -0.000001011 0.000000275 33 1 0.000000833 0.000000215 0.000000734 34 1 -0.000000201 -0.000000062 -0.000000164 35 1 -0.000000010 0.000000865 0.000000320 36 1 -0.000000016 0.000000104 0.000000038 37 1 0.000000028 -0.000000560 -0.000000195 38 1 -0.000000079 -0.000001247 -0.000000557 39 1 -0.000000603 -0.000001287 -0.000000925 40 1 -0.000000488 -0.000000604 -0.000000585 41 1 -0.000000249 0.000000174 -0.000000131 42 1 -0.000000039 0.000001140 0.000000407 43 1 0.000000240 0.000001391 0.000000715 44 1 0.000000584 0.000000429 0.000000559 45 1 0.000000446 0.000000024 0.000000373 46 1 -0.000000676 0.000000534 -0.000000298 47 1 -0.000000665 0.000000966 -0.000000125 48 1 -0.000000554 0.000000961 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 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= -5.46D-11 DEPred=-5.64D-12 R= 9.67D+00 Trust test= 9.67D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00290 0.00324 0.00411 0.00662 Eigenvalues --- 0.00813 0.00968 0.01139 0.01408 0.01637 Eigenvalues --- 0.01809 0.01929 0.02050 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02192 0.02195 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02425 Eigenvalues --- 0.02500 0.02554 0.03237 0.04670 0.04691 Eigenvalues --- 0.04903 0.05148 0.05479 0.05552 0.05597 Eigenvalues --- 0.05813 0.05997 0.06744 0.06905 0.07390 Eigenvalues --- 0.07440 0.08535 0.08585 0.09861 0.12772 Eigenvalues --- 0.15099 0.15575 0.15791 0.15859 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16088 0.16168 0.16917 0.18489 Eigenvalues --- 0.19034 0.19352 0.20839 0.22021 0.22184 Eigenvalues --- 0.22477 0.22956 0.23269 0.23441 0.23986 Eigenvalues --- 0.24434 0.24660 0.24849 0.24936 0.25015 Eigenvalues --- 0.25147 0.25313 0.25813 0.26160 0.27337 Eigenvalues --- 0.27822 0.29559 0.29774 0.30626 0.31473 Eigenvalues --- 0.32974 0.33665 0.34438 0.34505 0.34519 Eigenvalues --- 0.34600 0.34694 0.34796 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35497 0.35667 Eigenvalues --- 0.35815 0.35965 0.36099 0.36678 0.36966 Eigenvalues --- 0.40070 0.40283 0.41048 0.41960 0.42457 Eigenvalues --- 0.42996 0.44618 0.45510 0.46050 0.46748 Eigenvalues --- 0.46873 0.46965 0.47594 0.47774 0.48081 Eigenvalues --- 0.48361 0.49158 0.49440 0.50977 0.51635 Eigenvalues --- 0.52581 0.53964 0.54387 0.56531 0.59591 Eigenvalues --- 0.63214 0.67730 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.30394644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84816386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00001 0.00001 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00001 -0.00001 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04392 D14 -1.56102 0.00000 0.00000 0.00001 0.00001 -1.56101 D15 2.57659 -0.00000 0.00000 0.00001 0.00001 2.57660 D16 0.53644 0.00000 0.00000 0.00001 0.00001 0.53646 D17 1.54051 0.00000 0.00000 0.00002 0.00002 1.54053 D18 -0.60507 0.00000 0.00000 0.00002 0.00002 -0.60505 D19 -2.64521 0.00000 0.00000 0.00002 0.00002 -2.64519 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 0.00000 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0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.141215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964472 7.976570 6.695312 2 9 0 -1.994935 10.815054 2.800222 3 9 0 2.386836 9.360413 -0.036201 4 8 0 1.081055 8.426435 4.479431 5 7 0 1.111851 11.203966 5.090584 6 7 0 2.122268 10.931502 5.941101 7 7 0 2.691540 12.622718 4.552996 8 7 0 -0.489682 7.380874 6.490440 9 7 0 3.765466 4.212430 11.970501 10 6 0 3.042651 11.807058 5.579348 11 6 0 1.468279 12.209246 4.271956 12 6 0 -0.110369 10.433913 5.116125 13 6 0 -0.055270 9.193681 4.184160 14 6 0 -1.352868 8.342776 4.378977 15 6 0 -1.366022 7.118854 3.456114 16 6 0 -1.475975 7.894154 5.808423 17 6 0 -2.183951 7.277364 8.050475 18 6 0 -0.864669 7.031828 7.769175 19 6 0 2.980405 4.692514 11.260190 20 6 0 0.122900 6.437260 8.679398 21 6 0 -0.115360 6.360409 10.059268 22 6 0 0.815478 5.786773 10.908722 23 6 0 2.015181 5.282226 10.387339 24 6 0 2.268697 5.360234 9.011653 25 6 0 1.328079 5.933233 8.170914 26 6 0 0.068885 9.646684 2.734785 27 6 0 1.185288 9.289563 1.978185 28 6 0 1.299779 9.720093 0.665691 29 6 0 0.335909 10.505872 0.054368 30 6 0 -0.782583 10.869129 0.796867 31 6 0 -0.895171 10.438607 2.108430 32 1 0 3.999932 11.861987 6.080445 33 1 0 0.813866 12.605671 3.508082 34 1 0 0.898243 7.980068 5.329394 35 1 0 -2.211520 8.977189 4.142399 36 1 0 -2.733948 7.070004 8.957265 37 1 0 -1.029240 6.767128 10.479608 38 1 0 0.623770 5.734285 11.974972 39 1 0 3.197090 4.969591 8.608935 40 1 0 1.518940 5.987339 7.104984 41 1 0 1.958270 8.675610 2.423284 42 1 0 0.459450 10.823627 -0.974779 43 1 0 -1.569421 11.481981 0.371140 44 1 0 -0.941500 11.084445 4.839070 45 1 0 -0.251447 10.109601 6.148626 46 1 0 -0.485071 6.498886 3.638110 47 1 0 -2.260428 6.516985 3.635714 48 1 0 -1.365569 7.427183 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916169 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634522 4.241103 4.792526 0.000000 5 N 5.441291 3.879320 5.595372 2.844140 0.000000 6 N 5.930884 5.179771 6.185988 3.081552 1.348539 7 N 7.626708 5.320048 5.638813 4.495316 2.190268 8 N 2.553706 5.260901 7.402025 2.757639 4.374990 9 N 9.342828 12.683488 13.136333 9.004445 10.161521 10 C 7.211348 5.838226 6.160402 4.060331 2.081009 11 C 6.590712 4.012932 5.245933 3.808234 1.344537 12 C 4.083904 3.010027 5.825366 2.419677 1.444803 13 C 4.031216 2.882088 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712562 3.806260 5.595069 2.957217 5.049702 16 C 1.734644 4.224955 7.157572 2.930519 4.262275 17 C 1.713058 6.333729 9.519743 4.973227 5.919584 18 C 2.540648 6.346714 8.770318 4.068561 5.337436 19 C 8.183196 11.567651 12.237240 7.970470 9.162671 20 C 3.979691 7.629876 9.467413 4.744956 6.048066 21 C 4.695276 8.721835 10.824948 6.069140 7.046554 22 C 6.069272 9.946345 11.620301 6.955151 7.955158 23 C 6.759253 10.210659 11.199104 6.757368 7.996164 24 C 6.292592 9.301370 9.893384 5.599385 7.131780 25 C 4.977813 7.982413 8.956744 4.461404 6.108668 26 C 5.260828 2.372493 3.623977 2.357390 3.010431 27 C 6.418390 3.621696 2.346591 2.648034 3.654772 28 C 7.588151 4.075574 1.343024 4.033114 4.670854 29 C 7.835306 3.614989 2.350868 4.945754 5.143237 30 C 6.922369 2.342254 3.607692 4.795954 4.704997 31 C 5.602064 1.352690 4.066142 3.684555 3.675208 32 H 7.998590 6.913346 6.802449 4.783942 3.123112 33 H 6.772211 3.405398 5.056469 4.298944 2.134920 34 H 4.097110 4.775388 5.736799 0.977293 3.239781 35 H 2.843508 2.286065 6.225145 3.355290 4.111251 36 H 2.447741 7.244357 10.599567 6.036982 6.843321 37 H 4.419137 8.734486 11.356802 6.573338 7.301465 38 H 6.765954 10.809619 12.669865 7.977463 8.806273 39 H 7.118196 9.740005 9.730067 5.786206 7.456168 40 H 4.921977 7.361054 7.945275 3.610327 5.606846 41 H 6.555324 4.510779 2.588762 2.249296 3.771405 42 H 8.869006 4.502745 2.595522 5.990102 6.112193 43 H 7.364050 2.554662 4.507654 5.765366 5.435040 44 H 4.146918 2.310670 6.149665 3.359328 2.072148 45 H 3.494165 3.840471 6.765641 2.719342 2.043446 46 H 4.204458 4.648769 5.471448 2.622216 5.176642 47 H 3.462254 4.386562 6.570015 3.939970 5.954553 48 H 4.608833 3.468110 4.877592 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441961 6.430458 0.000000 9 N 9.176039 11.265240 7.627345 0.000000 10 C 1.320821 1.357194 5.735728 9.952270 0.000000 11 C 2.201448 1.321481 5.662902 11.335507 2.085588 12 C 2.431634 3.599816 3.369520 10.035507 3.470106 13 C 3.293711 4.409002 2.965453 10.001899 4.286421 14 C 4.606333 5.891131 2.475606 10.044319 5.723874 15 C 5.734075 6.925278 3.169189 10.357328 6.776709 16 C 4.710672 6.426787 1.304369 8.888138 5.981745 17 C 6.028740 8.035893 2.305422 7.756029 7.344520 18 C 5.241289 7.365357 1.377538 6.858447 6.547161 19 C 8.243427 10.390285 6.482229 1.162473 9.104536 20 C 5.629739 7.866702 2.461138 5.389760 6.853466 21 C 6.546844 8.798535 3.730684 4.829848 7.727141 22 C 7.270020 9.520766 4.875019 3.508327 8.343042 23 C 7.189912 9.401055 5.085714 2.591209 8.169817 24 C 6.363078 8.532413 4.248312 3.508925 7.344471 25 C 5.530416 7.726420 2.867736 4.831033 6.645133 26 C 4.018408 4.363598 4.421633 11.335532 4.647800 27 C 4.390740 4.473072 5.177746 11.501346 4.770320 28 C 5.474847 5.047116 6.527007 12.814550 5.615786 29 C 6.166511 5.501608 7.202100 13.905520 6.288477 30 C 5.908061 5.408615 6.683598 13.778479 6.195502 31 C 4.902779 4.859089 5.358746 12.559747 5.424608 32 H 2.100200 2.150279 6.356501 9.657300 1.081898 33 H 3.230222 2.148906 6.155664 12.278883 3.145697 34 H 3.253212 5.037153 1.906147 8.156002 4.393952 35 H 5.082950 6.123599 3.320579 10.941045 6.138346 36 H 6.898641 8.925589 3.349417 7.712827 8.198726 37 H 6.918964 9.124520 4.072011 5.633688 8.123654 38 H 8.103343 10.334984 5.833620 3.490891 9.145139 39 H 6.619438 8.676206 4.888209 3.492344 7.480187 40 H 5.115014 7.205267 2.520747 5.645390 6.206318 41 H 4.182222 4.544559 4.920424 10.692768 4.576307 42 H 7.113789 6.226978 8.275439 14.906976 7.113132 43 H 6.704928 6.078240 7.445183 14.691922 6.964361 44 H 3.259530 3.955643 4.080147 10.965282 4.116266 45 H 2.520538 4.186044 2.760352 9.209041 3.749203 46 H 5.634720 6.959109 2.985584 9.629314 6.662576 47 H 6.634063 7.914756 3.468617 10.539974 7.738555 48 H 6.076980 6.932223 4.175826 11.318480 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379725 1.552343 0.000000 14 C 4.787474 2.541661 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965557 2.519008 1.503240 2.479221 17 C 7.206903 4.782672 4.811647 3.912250 4.669292 18 C 6.669246 4.379706 4.263926 3.667474 4.342974 19 C 10.374160 8.959134 8.918858 8.913628 9.256466 20 C 7.385893 5.359530 5.276056 4.929757 5.473953 21 C 8.379128 6.405320 6.522878 6.142224 6.763212 22 C 9.258561 7.483801 7.588475 7.339785 7.878753 23 C 9.256383 7.670954 7.620084 7.537316 7.927649 24 C 8.367458 6.824757 6.587930 6.593404 6.867892 25 C 7.389849 5.626454 5.332765 5.231842 5.558167 26 C 3.299685 2.514486 1.523586 2.534744 2.994862 27 C 3.723710 3.582586 2.532686 3.619729 3.661343 28 C 4.385137 4.722755 3.806953 4.766764 4.653966 29 C 4.687408 5.081902 4.350867 5.121835 5.093166 30 C 4.351843 4.392866 3.848358 4.420316 4.634281 31 C 3.660861 3.108402 2.562017 3.123680 3.613684 32 H 3.130573 4.456892 5.211566 6.628145 7.627443 33 H 1.081163 2.855967 3.585270 4.860604 5.904217 34 H 4.396483 2.661604 1.921875 2.470294 3.062313 35 H 4.899377 2.735877 2.167493 1.093495 2.153894 36 H 8.125431 5.740506 5.870933 4.948540 5.668886 37 H 8.624917 6.561752 6.816851 6.309129 7.040356 38 H 10.098256 8.346810 8.551331 8.271062 8.857045 39 H 8.614567 7.279960 6.928161 7.069161 7.210609 40 H 6.836719 5.136363 4.614106 4.607221 4.787232 41 H 4.017992 3.823910 2.724596 3.859942 3.813286 42 H 5.519593 6.129900 5.434732 6.172667 6.057269 43 H 4.997290 5.073674 4.697669 5.095514 5.347459 44 H 2.719160 1.091206 2.188447 2.810276 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068406 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862935 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451089 2.423361 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749268 10.281210 6.755868 27 C 4.868285 7.230036 6.544864 10.512417 7.360065 28 C 6.122626 8.522813 7.897537 11.846707 8.739654 29 C 6.573670 8.983913 8.545678 12.898021 9.538875 30 C 5.869153 8.214587 7.958938 12.719740 9.088216 31 C 4.527860 6.852905 6.606898 11.480086 7.760468 32 H 6.767810 7.946081 7.060211 8.903400 7.156368 33 H 5.721305 7.616502 7.214022 11.287476 8.078938 34 H 2.423584 4.171091 3.155875 7.093501 3.768812 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779753 4.033550 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746831 6.893313 42 H 7.638030 10.050809 9.622253 13.915467 10.609271 43 H 6.515004 8.776596 8.662070 13.615036 9.866120 44 H 3.376871 5.133290 5.001511 9.872633 6.121878 45 H 2.554097 3.920863 3.531983 8.118977 4.475604 46 H 2.763860 4.791784 4.182561 8.565548 5.078190 47 H 2.689354 4.480417 4.393029 9.430146 5.579011 48 H 3.434340 5.703711 5.399248 10.233829 6.521412 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070257 9.022092 7.912768 6.702745 27 C 8.693419 9.600040 9.352077 8.129149 7.045227 28 C 10.076180 10.982952 10.710598 9.465847 8.406515 29 C 10.839121 11.845542 11.699433 10.509339 9.368658 30 C 10.323072 11.429512 11.446315 10.350891 9.121104 31 C 8.969706 10.100050 10.178347 9.135339 7.873687 32 H 7.939396 8.388159 8.110600 7.339069 6.830738 33 H 9.098615 10.063142 10.119298 9.214238 8.156461 34 H 5.101216 5.995523 5.840267 4.722362 3.528248 35 H 6.800792 8.069981 8.397442 7.540845 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036261 8.657048 7.382052 6.399455 42 H 11.916414 12.911787 12.736764 11.526094 10.407409 43 H 11.054620 12.213262 12.313025 11.263454 10.001030 44 H 7.088687 8.245784 8.555173 7.777043 6.541189 45 H 5.419233 6.517951 6.812330 6.091349 4.901694 46 H 6.433284 7.420265 7.299563 6.144488 4.914651 47 H 6.774060 7.930388 8.086402 7.124027 5.812589 48 H 7.826012 8.928276 8.927701 7.816102 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617307 5.600725 6.418575 7.181763 7.195444 33 H 3.147791 3.670847 4.079444 4.070104 3.593733 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100473 36 H 7.294821 8.306287 9.593963 10.024509 9.210498 37 H 8.335467 9.140077 10.509868 11.159188 10.518685 38 H 10.049668 10.625020 12.010142 12.843353 12.381215 39 H 8.134280 8.165558 9.447867 10.583826 10.567438 40 H 5.881506 6.107378 7.446206 8.457416 8.301880 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321370 3.651482 4.732562 5.438120 5.221130 47 H 4.004046 4.723086 5.635247 5.956360 5.402243 48 H 2.662852 3.187455 3.923819 4.232239 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094512 4.161867 0.000000 34 H 4.431180 5.025321 4.971972 0.000000 35 H 2.829407 7.117599 4.766676 3.474742 0.000000 36 H 7.850804 8.751247 8.539566 5.213681 5.205115 37 H 9.141902 8.402547 9.278352 5.631263 6.814865 38 H 11.035691 9.148368 10.905976 7.020156 8.938932 39 H 9.429384 7.385318 9.487264 5.010295 8.078604 40 H 7.113878 6.458830 7.565524 2.740247 5.624273 41 H 3.368889 5.262719 4.234599 3.170632 4.520338 42 H 3.389604 7.961746 4.837080 6.929716 6.060439 43 H 2.135748 7.984878 4.096724 6.552636 4.572600 44 H 2.806359 5.153963 2.677120 3.641734 2.557113 45 H 4.104364 4.598883 3.786519 2.554963 3.024762 46 H 4.246116 7.405613 6.244756 2.639678 3.062176 47 H 4.424437 8.587075 6.821999 3.871222 2.512315 48 H 3.062605 7.870491 5.725152 3.737167 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083007 7.316524 5.416468 42 H 11.087514 12.242319 13.914900 11.559064 9.476010 43 H 9.723333 11.167040 13.133736 11.532221 9.223542 44 H 6.023963 7.103703 9.055129 8.290431 6.096607 45 H 4.826014 5.525803 7.338645 6.660723 4.587148 46 H 5.803192 6.868346 8.444964 6.372296 4.036949 47 H 5.371122 6.958253 8.858580 7.543995 5.157517 48 H 6.700443 8.105762 9.917396 8.081589 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985945 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490536 6.393297 6.056413 4.762141 4.403922 47 H 4.891529 6.870338 5.982150 4.904011 4.822615 48 H 3.550594 5.129147 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9609826295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000006 0.000011 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000005 0.000000546 0.000000258 2 9 0.000000362 0.000001047 0.000000609 3 9 -0.000000279 0.000000481 -0.000000057 4 8 -0.000000039 -0.000000002 -0.000000147 5 7 0.000000583 -0.000000188 0.000000520 6 7 0.000000535 -0.000000396 0.000000198 7 7 0.000001115 -0.000000374 0.000000534 8 7 -0.000000090 -0.000000035 -0.000000097 9 7 -0.000000439 -0.000002022 -0.000001105 10 6 0.000000833 -0.000000720 0.000000353 11 6 0.000000658 -0.000000218 0.000000604 12 6 0.000000532 0.000000229 0.000000325 13 6 -0.000000006 0.000000452 0.000000134 14 6 -0.000000167 0.000000543 0.000000080 15 6 -0.000000542 0.000000833 -0.000000053 16 6 -0.000000283 0.000000377 0.000000103 17 6 -0.000000061 0.000000135 -0.000000065 18 6 -0.000000111 -0.000000086 -0.000000147 19 6 -0.000000344 -0.000001728 -0.000000897 20 6 -0.000000215 -0.000000533 -0.000000433 21 6 -0.000000132 -0.000000719 -0.000000384 22 6 -0.000000217 -0.000001108 -0.000000513 23 6 -0.000000307 -0.000001323 -0.000000745 24 6 -0.000000432 -0.000001104 -0.000000805 25 6 -0.000000448 -0.000000696 -0.000000579 26 6 0.000000021 0.000000534 0.000000243 27 6 -0.000000114 0.000000395 0.000000065 28 6 -0.000000222 0.000000676 0.000000115 29 6 0.000000019 0.000000971 0.000000367 30 6 0.000000139 0.000001115 0.000000580 31 6 0.000000054 0.000000957 0.000000434 32 1 0.000000893 -0.000001008 0.000000262 33 1 0.000000803 0.000000280 0.000000666 34 1 -0.000000113 -0.000000206 -0.000000043 35 1 -0.000000011 0.000000876 0.000000325 36 1 -0.000000044 0.000000120 0.000000006 37 1 0.000000044 -0.000000606 -0.000000190 38 1 -0.000000084 -0.000001265 -0.000000525 39 1 -0.000000563 -0.000001257 -0.000000916 40 1 -0.000000448 -0.000000578 -0.000000561 41 1 -0.000000253 0.000000139 -0.000000114 42 1 -0.000000042 0.000001143 0.000000411 43 1 0.000000256 0.000001396 0.000000714 44 1 0.000000558 0.000000423 0.000000621 45 1 0.000000464 0.000000020 0.000000316 46 1 -0.000000652 0.000000536 -0.000000287 47 1 -0.000000660 0.000000964 -0.000000128 48 1 -0.000000554 0.000000984 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000046 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= 6.14D-11 DEPred=-1.14D-11 R=-5.38D+00 Trust test=-5.38D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00298 0.00324 0.00414 0.00678 Eigenvalues --- 0.00810 0.00964 0.01132 0.01409 0.01637 Eigenvalues --- 0.01810 0.01930 0.02052 0.02070 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02192 0.02196 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02500 0.02557 0.03238 0.04664 0.04691 Eigenvalues --- 0.04862 0.05143 0.05479 0.05556 0.05596 Eigenvalues --- 0.05806 0.05975 0.06743 0.06897 0.07377 Eigenvalues --- 0.07442 0.08530 0.08583 0.09844 0.12779 Eigenvalues --- 0.15151 0.15575 0.15786 0.15857 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16089 0.16170 0.16946 0.18436 Eigenvalues --- 0.19007 0.19350 0.20861 0.22018 0.22111 Eigenvalues --- 0.22422 0.22956 0.23269 0.23432 0.23990 Eigenvalues --- 0.24423 0.24670 0.24851 0.24939 0.25016 Eigenvalues --- 0.25148 0.25306 0.25814 0.26146 0.27394 Eigenvalues --- 0.27827 0.29560 0.29777 0.30659 0.31490 Eigenvalues --- 0.32975 0.33668 0.34427 0.34504 0.34511 Eigenvalues --- 0.34597 0.34696 0.34797 0.35336 0.35419 Eigenvalues --- 0.35427 0.35468 0.35493 0.35497 0.35668 Eigenvalues --- 0.35814 0.35966 0.36091 0.36686 0.36968 Eigenvalues --- 0.40063 0.40297 0.41065 0.41969 0.42452 Eigenvalues --- 0.42997 0.44630 0.45511 0.45990 0.46740 Eigenvalues --- 0.46876 0.46965 0.47599 0.47778 0.48081 Eigenvalues --- 0.48358 0.49149 0.49468 0.50992 0.51565 Eigenvalues --- 0.52549 0.53963 0.54371 0.56547 0.59596 Eigenvalues --- 0.63230 0.67774 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.90081707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80049360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -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 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.383520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976544 6.695304 2 9 0 -1.994933 10.815068 2.800229 3 9 0 2.386820 9.360401 -0.036208 4 8 0 1.081047 8.426430 4.479427 5 7 0 1.111864 11.203951 5.090590 6 7 0 2.122268 10.931483 5.941120 7 7 0 2.691580 12.622672 4.553001 8 7 0 -0.489687 7.380880 6.490440 9 7 0 3.765487 4.212481 11.970506 10 6 0 3.042668 11.807021 5.579366 11 6 0 1.468315 12.209215 4.271953 12 6 0 -0.110365 10.433912 5.116126 13 6 0 -0.055275 9.193681 4.184159 14 6 0 -1.352878 8.342782 4.378977 15 6 0 -1.366041 7.118864 3.456109 16 6 0 -1.475983 7.894153 5.808421 17 6 0 -2.183962 7.277339 8.050466 18 6 0 -0.864675 7.031821 7.769170 19 6 0 2.980420 4.692554 11.260194 20 6 0 0.122898 6.437263 8.679395 21 6 0 -0.115378 6.360378 10.059261 22 6 0 0.815465 5.786754 10.908716 23 6 0 2.015190 5.282252 10.387341 24 6 0 2.268723 5.360294 9.011659 25 6 0 1.328098 5.933280 8.170919 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978182 28 6 0 1.299768 9.720088 0.665687 29 6 0 0.335902 10.505875 0.054368 30 6 0 -0.782586 10.869138 0.796870 31 6 0 -0.895173 10.438615 2.108433 32 1 0 3.999944 11.861941 6.080473 33 1 0 0.813916 12.605641 3.508068 34 1 0 0.898236 7.980065 5.329391 35 1 0 -2.211526 8.977201 4.142405 36 1 0 -2.733960 7.069968 8.957252 37 1 0 -1.029276 6.767060 10.479597 38 1 0 0.623744 5.734240 11.974963 39 1 0 3.197133 4.969687 8.608946 40 1 0 1.518974 5.987412 7.104992 41 1 0 1.958255 8.675597 2.423277 42 1 0 0.459443 10.823631 -0.974779 43 1 0 -1.569420 11.481997 0.371146 44 1 0 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6.333739 9.519742 4.973230 5.919596 18 C 2.540648 6.346717 8.770315 4.068560 5.337431 19 C 8.183197 11.567642 12.237232 7.970461 9.162631 20 C 3.979691 7.629875 9.467409 4.744953 6.048049 21 C 4.695275 8.721843 10.824954 6.069148 7.046560 22 C 6.069271 9.946349 11.620304 6.955156 7.955154 23 C 6.759253 10.210652 11.199097 6.757361 7.996130 24 C 6.292593 9.301354 9.893367 5.599366 7.131721 25 C 4.977815 7.982400 8.956728 4.461384 6.108613 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945753 5.143244 30 C 6.922377 2.342254 3.607692 4.795954 4.705004 31 C 5.602073 1.352690 4.066142 3.684555 3.675214 32 H 7.998600 6.913357 6.802475 4.783937 3.123112 33 H 6.772246 3.405410 5.056431 4.298919 2.134920 34 H 4.097114 4.775388 5.736799 0.977293 3.239769 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036985 6.843336 37 H 4.419135 8.734504 11.356816 6.573356 7.301498 38 H 6.765952 10.809627 12.669874 7.977473 8.806282 39 H 7.118199 9.739981 9.730039 5.786175 7.456087 40 H 4.921981 7.361032 7.945247 3.610289 5.606767 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364060 2.554662 4.507654 5.765365 5.435048 44 H 4.146951 2.310669 6.149662 3.359328 2.072149 45 H 3.494187 3.840467 6.765643 2.719344 2.043445 46 H 4.204445 4.648766 5.471437 2.622217 5.176638 47 H 3.462233 4.386563 6.570009 3.939971 5.954552 48 H 4.608821 3.468106 4.877588 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430436 0.000000 9 N 9.175982 11.265167 7.627345 0.000000 10 C 1.320821 1.357194 5.735704 9.952194 0.000000 11 C 2.201448 1.321481 5.662885 11.335452 2.085588 12 C 2.431634 3.599816 3.369514 10.035485 3.470106 13 C 3.293716 4.408996 2.965449 10.001889 4.286421 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169197 10.357345 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035904 2.305422 7.756031 7.344522 18 C 5.241274 7.365345 1.377538 6.858448 6.547144 19 C 8.243373 10.390219 6.482229 1.162473 9.104467 20 C 5.629711 7.866674 2.461138 5.389761 6.853433 21 C 6.546842 8.798536 3.730686 4.829848 7.727136 22 C 7.270005 9.520751 4.875021 3.508327 8.343022 23 C 7.189864 9.401000 5.085714 2.591209 8.169757 24 C 6.363003 8.532326 4.248310 3.508925 7.344380 25 C 5.530347 7.726343 2.867734 4.831033 6.645052 26 C 4.018421 4.363597 4.421630 11.335522 4.647808 27 C 4.390758 4.473065 5.177743 11.501336 4.770331 28 C 5.474868 5.047113 6.527004 12.814541 5.615802 29 C 6.166530 5.501613 7.202097 13.905510 6.288495 30 C 5.908076 5.408625 6.683597 13.778468 6.195519 31 C 4.902791 4.859097 5.358745 12.559737 5.424621 32 H 2.100200 2.150279 6.356474 9.657210 1.081898 33 H 3.230222 2.148906 6.155651 12.278834 3.145697 34 H 3.253204 5.037129 1.906144 8.155994 4.393935 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898644 8.925606 3.349417 7.712830 8.198732 37 H 6.918989 9.124555 4.072015 5.633688 8.123681 38 H 8.103343 10.334988 5.833622 3.490891 9.145136 39 H 6.619339 8.676086 4.888206 3.492345 7.480064 40 H 5.114919 7.205161 2.520743 5.645390 6.206209 41 H 4.182241 4.544545 4.920419 10.692758 4.576315 42 H 7.113809 6.226984 8.275437 14.906966 7.113152 43 H 6.704942 6.078254 7.445182 14.691911 6.964378 44 H 3.259528 3.955648 4.080146 10.965263 4.116267 45 H 2.520532 4.186045 2.760345 9.209021 3.749200 46 H 5.634722 6.959093 2.985595 9.629336 6.662570 47 H 6.634063 7.914750 3.468626 10.539996 7.738551 48 H 6.076987 6.932216 4.175833 11.318498 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552344 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811652 3.912250 4.669285 18 C 6.669241 4.379709 4.263927 3.667474 4.342976 19 C 10.374110 8.959114 8.918849 8.913629 9.256481 20 C 7.385874 5.359525 5.276053 4.929758 5.473960 21 C 8.379135 6.405333 6.522886 6.142227 6.763215 22 C 9.258555 7.483805 7.588479 7.339788 7.878759 23 C 9.256341 7.670938 7.620076 7.537317 7.927663 24 C 8.367388 6.824723 6.587912 6.593403 6.867912 25 C 7.389787 5.626422 5.332747 5.231840 5.558186 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661338 28 C 4.385124 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351845 4.392866 3.848358 4.420317 4.634277 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860601 5.904204 34 H 4.396462 2.661602 1.921875 2.470296 3.062320 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125454 5.740524 5.870939 4.948540 5.668877 37 H 8.624955 6.561785 6.816869 6.309134 7.040352 38 H 10.098265 8.346825 8.551340 8.271065 8.857048 39 H 8.614470 7.279910 6.928133 7.069159 7.210634 40 H 6.836630 5.136312 4.614075 4.607218 4.787258 41 H 4.017972 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997297 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068390 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707091 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541119 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281201 6.755865 27 C 4.868284 7.230036 6.544862 10.512408 7.360061 28 C 6.122625 8.522814 7.897535 11.846699 8.739650 29 C 6.573670 8.983915 8.545678 12.898012 9.538872 30 C 5.869155 8.214592 7.958939 12.719731 9.088213 31 C 4.527863 6.852911 6.606899 11.480077 7.760466 32 H 6.767801 7.946078 7.060190 8.903317 7.156328 33 H 5.721309 7.616525 7.214023 11.287433 8.078925 34 H 2.423585 4.171093 3.155875 7.093493 3.768809 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825947 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779752 4.033555 2.685834 4.591098 2.151776 41 H 4.885063 7.125892 6.264943 9.746823 6.893308 42 H 7.638030 10.050811 9.622253 13.915458 10.609268 43 H 6.515007 8.776603 8.662072 13.615027 9.866119 44 H 3.376883 5.133314 5.001520 9.872617 6.121878 45 H 2.554100 3.920880 3.531987 8.118959 4.475599 46 H 2.763860 4.791778 4.182566 8.565569 5.078202 47 H 2.689352 4.480406 4.393031 9.430167 5.579019 48 H 3.434340 5.703705 5.399250 10.233845 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030051 9.070260 9.022085 7.912751 6.702728 27 C 8.693425 9.600044 9.352069 8.129131 7.045210 28 C 10.076186 10.982956 10.710591 9.465830 8.406499 29 C 10.839127 11.845546 11.699426 10.509323 9.368643 30 C 10.323079 11.429515 11.446308 10.350875 9.121089 31 C 8.969714 10.100054 10.178340 9.135323 7.873672 32 H 7.939385 8.388131 8.110528 7.338965 6.830648 33 H 9.098628 10.063142 10.119263 9.214176 8.156406 34 H 5.101222 5.995526 5.840260 4.722344 3.528227 35 H 6.800793 8.069981 8.397440 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036264 8.657040 7.382032 6.399436 42 H 11.916420 12.911790 12.736757 11.526078 10.407395 43 H 11.054627 12.213266 12.313019 11.263439 10.001016 44 H 7.088704 8.245793 8.555161 7.777014 6.541163 45 H 5.419248 6.517957 6.812315 6.091316 4.901661 46 H 6.433289 7.420275 7.299582 6.144514 4.914676 47 H 6.774058 7.930392 8.086420 7.124056 5.812616 48 H 7.826016 8.928283 8.927715 7.816121 6.534653 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181787 7.195464 33 H 3.147772 3.670814 4.079411 4.070080 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100476 36 H 7.294825 8.306288 9.593964 10.024512 9.210504 37 H 8.335485 9.140093 10.509883 11.159204 10.518702 38 H 10.049677 10.625029 12.010151 12.843362 12.381224 39 H 8.134253 8.165530 9.447840 10.583800 10.567413 40 H 5.881477 6.107348 7.446179 8.457391 8.301857 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438112 5.221123 47 H 4.004044 4.723081 5.635242 5.956356 5.402242 48 H 2.662849 3.187451 3.923814 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025304 4.971949 0.000000 35 H 2.829409 7.117598 4.766682 3.474743 0.000000 36 H 7.850811 8.751248 8.539596 5.213684 5.205115 37 H 9.141919 8.402569 9.278394 5.631279 6.814869 38 H 11.035700 9.148359 10.905991 7.020164 8.938933 39 H 9.429360 7.385178 9.487175 5.010268 8.078599 40 H 7.113854 6.458711 7.565443 2.740208 5.624268 41 H 3.368889 5.262733 4.234563 3.170631 4.520337 42 H 3.389604 7.961772 4.837057 6.929716 6.060441 43 H 2.135748 7.984898 4.096724 6.552637 4.572603 44 H 2.806357 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024757 46 H 4.246111 7.405608 6.244734 2.639685 3.062175 47 H 4.424436 8.587071 6.821992 3.871228 2.512316 48 H 3.062601 7.870495 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801826 10.083016 7.316494 5.416435 42 H 11.087517 12.242335 13.914909 11.559039 9.475986 43 H 9.723341 11.167057 13.133745 11.532197 9.223521 44 H 6.023990 7.103739 9.055147 8.290387 6.096565 45 H 4.826034 5.525839 7.338661 6.660675 4.587098 46 H 5.803184 6.868345 8.444971 6.372329 4.036984 47 H 5.371108 6.958240 8.858578 7.544033 5.157558 48 H 6.700435 8.105761 9.917401 8.081612 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490526 6.393288 6.056408 4.762143 4.403924 47 H 4.891523 6.870334 5.982150 4.904016 4.822614 48 H 3.550591 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616637726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000001 -0.000011 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 882. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1349 735. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000005 0.000000590 0.000000190 2 9 0.000000286 0.000001056 0.000000646 3 9 -0.000000321 0.000000515 -0.000000039 4 8 -0.000000140 -0.000000006 -0.000000146 5 7 0.000000542 -0.000000008 0.000000216 6 7 0.000000841 -0.000000663 0.000000528 7 7 0.000000665 -0.000000526 0.000000535 8 7 -0.000000277 0.000000073 -0.000000225 9 7 -0.000000525 -0.000001988 -0.000001175 10 6 0.000000799 -0.000000630 0.000000225 11 6 0.000001013 0.000000179 0.000000557 12 6 0.000000355 -0.000000007 0.000000393 13 6 0.000000110 0.000000310 0.000000158 14 6 -0.000000146 0.000000579 0.000000181 15 6 -0.000000512 0.000000754 -0.000000112 16 6 -0.000000025 0.000000423 -0.000000022 17 6 -0.000000077 0.000000206 0.000000014 18 6 -0.000000191 -0.000000229 -0.000000012 19 6 -0.000000145 -0.000001865 -0.000000723 20 6 -0.000000194 -0.000000529 -0.000000296 21 6 -0.000000091 -0.000000712 -0.000000417 22 6 -0.000000216 -0.000001052 -0.000000545 23 6 -0.000000481 -0.000001233 -0.000000806 24 6 -0.000000460 -0.000001119 -0.000000893 25 6 -0.000000374 -0.000000753 -0.000000549 26 6 0.000000033 0.000000572 0.000000226 27 6 -0.000000128 0.000000446 0.000000033 28 6 -0.000000150 0.000000612 0.000000176 29 6 -0.000000025 0.000000995 0.000000345 30 6 0.000000149 0.000001126 0.000000486 31 6 0.000000183 0.000000905 0.000000492 32 1 0.000000842 -0.000001023 0.000000265 33 1 0.000000826 0.000000200 0.000000757 34 1 -0.000000201 -0.000000077 -0.000000130 35 1 -0.000000006 0.000000864 0.000000322 36 1 0.000000001 0.000000104 0.000000040 37 1 0.000000054 -0.000000552 -0.000000191 38 1 -0.000000043 -0.000001251 -0.000000514 39 1 -0.000000565 -0.000001322 -0.000000902 40 1 -0.000000488 -0.000000620 -0.000000582 41 1 -0.000000249 0.000000174 -0.000000131 42 1 -0.000000037 0.000001140 0.000000410 43 1 0.000000238 0.000001393 0.000000718 44 1 0.000000584 0.000000443 0.000000545 45 1 0.000000448 0.000000034 0.000000407 46 1 -0.000000682 0.000000537 -0.000000303 47 1 -0.000000668 0.000000965 -0.000000126 48 1 -0.000000555 0.000000969 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000062 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= -2.73D-12 DEPred=-1.38D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00288 0.00324 0.00410 0.00656 Eigenvalues --- 0.00815 0.00971 0.01144 0.01409 0.01637 Eigenvalues --- 0.01809 0.01930 0.02051 0.02072 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02196 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02426 Eigenvalues --- 0.02500 0.02556 0.03240 0.04668 0.04691 Eigenvalues --- 0.04906 0.05150 0.05478 0.05553 0.05596 Eigenvalues --- 0.05822 0.06018 0.06742 0.06908 0.07404 Eigenvalues --- 0.07444 0.08538 0.08584 0.09871 0.12771 Eigenvalues --- 0.15097 0.15571 0.15795 0.15864 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16089 0.16169 0.16916 0.18538 Eigenvalues --- 0.19033 0.19354 0.20822 0.22022 0.22207 Eigenvalues --- 0.22536 0.22955 0.23267 0.23441 0.23986 Eigenvalues --- 0.24442 0.24666 0.24850 0.24936 0.25016 Eigenvalues --- 0.25147 0.25309 0.25813 0.26174 0.27327 Eigenvalues --- 0.27820 0.29557 0.29773 0.30628 0.31478 Eigenvalues --- 0.32986 0.33668 0.34442 0.34506 0.34525 Eigenvalues --- 0.34613 0.34695 0.34796 0.35336 0.35419 Eigenvalues --- 0.35429 0.35468 0.35493 0.35496 0.35667 Eigenvalues --- 0.35819 0.35966 0.36109 0.36684 0.36966 Eigenvalues --- 0.40067 0.40276 0.41133 0.41980 0.42454 Eigenvalues --- 0.42995 0.44628 0.45513 0.45996 0.46736 Eigenvalues --- 0.46880 0.46964 0.47593 0.47765 0.48079 Eigenvalues --- 0.48352 0.49147 0.49457 0.50989 0.51647 Eigenvalues --- 0.52620 0.53967 0.54402 0.56535 0.59586 Eigenvalues --- 0.63204 0.67791 1.26583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.35463593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83579663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 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0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.977470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964470 7.976569 6.695310 2 9 0 -1.994934 10.815052 2.800223 3 9 0 2.386841 9.360421 -0.036198 4 8 0 1.081057 8.426434 4.479431 5 7 0 1.111846 11.203967 5.090584 6 7 0 2.122268 10.931502 5.941095 7 7 0 2.691526 12.622731 4.553002 8 7 0 -0.489681 7.380868 6.490437 9 7 0 3.765463 4.212426 11.970502 10 6 0 3.042645 11.807066 5.579346 11 6 0 1.468266 12.209255 4.271963 12 6 0 -0.110370 10.433909 5.116126 13 6 0 -0.055269 9.193678 4.184160 14 6 0 -1.352866 8.342772 4.378974 15 6 0 -1.366017 7.118850 3.456111 16 6 0 -1.475974 7.894149 5.808420 17 6 0 -2.183950 7.277364 8.050474 18 6 0 -0.864668 7.031826 7.769173 19 6 0 2.980403 4.692511 11.260191 20 6 0 0.122900 6.437258 8.679397 21 6 0 -0.115348 6.360435 10.059271 22 6 0 0.815490 5.786798 10.908725 23 6 0 2.015179 5.282223 10.387339 24 6 0 2.268684 5.360205 9.011649 25 6 0 1.328067 5.933205 8.170910 26 6 0 0.068887 9.646684 2.734785 27 6 0 1.185291 9.289565 1.978187 28 6 0 1.299783 9.720098 0.665693 29 6 0 0.335913 10.505877 0.054370 30 6 0 -0.782580 10.869131 0.796869 31 6 0 -0.895169 10.438606 2.108431 32 1 0 3.999928 11.861996 6.080440 33 1 0 0.813847 12.605682 3.508095 34 1 0 0.898245 7.980064 5.329392 35 1 0 -2.211518 8.977183 4.142395 36 1 0 -2.733945 7.070005 8.957264 37 1 0 -1.029217 6.767176 10.479612 38 1 0 0.623791 5.734331 11.974978 39 1 0 3.197068 4.969541 8.608929 40 1 0 1.518919 5.987292 7.104977 41 1 0 1.958273 8.675613 2.423285 42 1 0 0.459455 10.823633 -0.974776 43 1 0 -1.569419 11.481983 0.371142 44 1 0 -0.941505 11.084438 4.839074 45 1 0 -0.251446 10.109595 6.148627 46 1 0 -0.485066 6.498882 3.638108 47 1 0 -2.260422 6.516980 3.635709 48 1 0 -1.365562 7.427180 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916166 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634521 4.241103 4.792526 0.000000 5 N 5.441287 3.879316 5.595371 2.844142 0.000000 6 N 5.930883 5.179768 6.185979 3.081550 1.348539 7 N 7.626703 5.320042 5.638817 4.495324 2.190268 8 N 2.553706 5.260901 7.402025 2.757639 4.374993 9 N 9.342828 12.683487 13.136335 9.004446 10.161525 10 C 7.211347 5.838220 6.160396 4.060334 2.081009 11 C 6.590705 4.012926 5.245940 3.808242 1.344537 12 C 4.083898 3.010026 5.825366 2.419677 1.444803 13 C 4.031214 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712565 3.806263 5.595070 2.957217 5.049702 16 C 1.734644 4.224954 7.157573 2.930519 4.262276 17 C 1.713058 6.333727 9.519743 4.973226 5.919580 18 C 2.540648 6.346713 8.770318 4.068560 5.337434 19 C 8.183196 11.567650 12.237242 7.970471 9.162675 20 C 3.979691 7.629875 9.467413 4.744956 6.048066 21 C 4.695277 8.721825 10.824941 6.069131 7.046535 22 C 6.069272 9.946337 11.620295 6.955144 7.955143 23 C 6.759252 10.210658 11.199105 6.757368 7.996166 24 C 6.292590 9.301376 9.893392 5.599394 7.131800 25 C 4.977811 7.982421 8.956753 4.461415 6.108689 26 C 5.260826 2.372493 3.623977 2.357390 3.010429 27 C 6.418390 3.621696 2.346591 2.648034 3.654770 28 C 7.588151 4.075574 1.343024 4.033114 4.670852 29 C 7.835305 3.614989 2.350868 4.945754 5.143234 30 C 6.922367 2.342254 3.607692 4.795954 4.704993 31 C 5.602062 1.352690 4.066142 3.684555 3.675204 32 H 7.998590 6.913341 6.802440 4.783944 3.123112 33 H 6.772202 3.405392 5.056486 4.298955 2.134920 34 H 4.097110 4.775388 5.736799 0.977292 3.239784 35 H 2.843508 2.286066 6.225144 3.355290 4.111251 36 H 2.447742 7.244354 10.599567 6.036981 6.843316 37 H 4.419138 8.734468 11.356788 6.573323 7.301431 38 H 6.765955 10.809606 12.669855 7.977452 8.806247 39 H 7.118195 9.740017 9.730082 5.786222 7.456202 40 H 4.921974 7.361069 7.945292 3.610350 5.606887 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869005 4.502745 2.595522 5.990102 6.112190 43 H 7.364048 2.554662 4.507654 5.765365 5.435036 44 H 4.146909 2.310670 6.149666 3.359328 2.072147 45 H 3.494161 3.840472 6.765640 2.719340 2.043446 46 H 4.204460 4.648771 5.471451 2.622216 5.176643 47 H 3.462259 4.386564 6.570016 3.939970 5.954553 48 H 4.608836 3.468113 4.877592 3.358012 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441965 6.430463 0.000000 9 N 9.176046 11.265251 7.627345 0.000000 10 C 1.320821 1.357194 5.735734 9.952281 0.000000 11 C 2.201448 1.321481 5.662906 11.335514 2.085588 12 C 2.431635 3.599816 3.369520 10.035507 3.470107 13 C 3.293709 4.409006 2.965453 10.001899 4.286422 14 C 4.606333 5.891133 2.475605 10.044319 5.723875 15 C 5.734073 6.925282 3.169188 10.357328 6.776710 16 C 4.710675 6.426789 1.304369 8.888138 5.981748 17 C 6.028741 8.035890 2.305422 7.756029 7.344520 18 C 5.241291 7.365358 1.377538 6.858447 6.547164 19 C 8.243433 10.390295 6.482229 1.162473 9.104547 20 C 5.629742 7.866705 2.461138 5.389760 6.853471 21 C 6.546827 8.798517 3.730681 4.829849 7.727124 22 C 7.270006 9.520751 4.875018 3.508328 8.343029 23 C 7.189917 9.401063 5.085713 2.591209 8.169826 24 C 6.363103 8.532444 4.248313 3.508925 7.344503 25 C 5.530443 7.726451 2.867739 4.831033 6.645165 26 C 4.018402 4.363600 4.421633 11.335532 4.647796 27 C 4.390732 4.473076 5.177747 11.501347 4.770317 28 C 5.474838 5.047118 6.527008 12.814552 5.615780 29 C 6.166503 5.501606 7.202100 13.905521 6.288469 30 C 5.908054 5.408610 6.683598 13.778479 6.195495 31 C 4.902774 4.859085 5.358746 12.559748 5.424602 32 H 2.100200 2.150279 6.356508 9.657314 1.081898 33 H 3.230222 2.148906 6.155667 12.278889 3.145697 34 H 3.253214 5.037161 1.906148 8.156003 4.393959 35 H 5.082951 6.123599 3.320579 10.941045 6.138347 36 H 6.898641 8.925583 3.349417 7.712825 8.198724 37 H 6.918931 9.124482 4.072006 5.633689 8.123618 38 H 8.103318 10.334956 5.833618 3.490891 9.145112 39 H 6.619479 8.676256 4.888212 3.492345 7.480238 40 H 5.115062 7.205320 2.520752 5.645391 6.206372 41 H 4.182215 4.544568 4.920424 10.692769 4.576306 42 H 7.113780 6.226975 8.275439 14.906977 7.113123 43 H 6.704921 6.078232 7.445183 14.691922 6.964352 44 H 3.259531 3.955641 4.080144 10.965280 4.116266 45 H 2.520540 4.186044 2.760351 9.209039 3.749204 46 H 5.634719 6.959116 2.985582 9.629313 6.662579 47 H 6.634063 7.914759 3.468617 10.539974 7.738557 48 H 6.076977 6.932225 4.175825 11.318479 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379729 1.552343 0.000000 14 C 4.787476 2.541661 1.563891 0.000000 15 C 5.883111 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965556 2.519008 1.503240 2.479221 17 C 7.206897 4.782667 4.811645 3.912250 4.669294 18 C 6.669245 4.379702 4.263925 3.667473 4.342974 19 C 10.374166 8.959132 8.918858 8.913628 9.256465 20 C 7.385894 5.359527 5.276055 4.929757 5.473953 21 C 8.379109 6.405302 6.522868 6.142221 6.763216 22 C 9.258546 7.483786 7.588467 7.339783 7.878755 23 C 9.256387 7.670952 7.620083 7.537316 7.927648 24 C 8.367483 6.824768 6.587938 6.593406 6.867888 25 C 7.389874 5.626467 5.332774 5.231844 5.558162 26 C 3.299689 2.514486 1.523586 2.534744 2.994863 27 C 3.723717 3.582586 2.532686 3.619730 3.661344 28 C 4.385142 4.722755 3.806953 4.766764 4.653968 29 C 4.687410 5.081901 4.350867 5.121835 5.093168 30 C 4.351841 4.392866 3.848359 4.420317 4.634283 31 C 3.660859 3.108402 2.562017 3.123680 3.613686 32 H 3.130573 4.456892 5.211566 6.628146 7.627444 33 H 1.081163 2.855966 3.585275 4.860605 5.904222 34 H 4.396491 2.661604 1.921875 2.470294 3.062312 35 H 4.899376 2.735877 2.167493 1.093495 2.153894 36 H 8.125424 5.740499 5.870931 4.948541 5.668889 37 H 8.624880 6.561722 6.816833 6.309123 7.040361 38 H 10.098228 8.346788 8.551319 8.271059 8.857050 39 H 8.614608 7.279981 6.928175 7.069165 7.210603 40 H 6.836765 5.136391 4.614125 4.607225 4.787223 41 H 4.018003 3.823910 2.724596 3.859942 3.813286 42 H 5.519594 6.129900 5.434732 6.172668 6.057271 43 H 4.997285 5.073673 4.697669 5.095514 5.347461 44 H 2.719158 1.091206 2.188447 2.810275 4.221219 45 H 3.299674 1.091393 2.176355 2.732482 4.175699 46 H 6.068412 4.220115 2.782952 2.168384 1.092501 47 H 6.834466 4.707089 3.511156 2.170165 1.092915 48 H 5.862939 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025746 2.501359 3.715892 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203288 4.267250 1.428736 2.798551 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762383 2.485246 3.716610 1.401805 26 C 3.860725 6.240632 5.749266 10.281211 6.755867 27 C 4.868285 7.230035 6.544864 10.512418 7.360065 28 C 6.122626 8.522813 7.897537 11.846709 8.739654 29 C 6.573670 8.983912 8.545677 12.898022 9.538874 30 C 5.869153 8.214585 7.958937 12.719740 9.088215 31 C 4.527860 6.852903 6.606897 11.480086 7.760467 32 H 6.767813 7.946082 7.060216 8.903413 7.156375 33 H 5.721304 7.616493 7.214019 11.287481 8.078938 34 H 2.423584 4.171090 3.155875 7.093501 3.768812 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825940 2.737593 2.728296 4.581549 2.162636 38 H 6.862963 5.066172 4.646268 2.673935 3.406736 39 H 6.183324 5.881604 4.632052 2.674487 3.407296 40 H 3.779755 4.033545 2.685832 4.591099 2.151775 41 H 4.885067 7.125894 6.264946 9.746833 6.893313 42 H 7.638030 10.050808 9.622253 13.915468 10.609270 43 H 6.515004 8.776594 8.662069 13.615036 9.866119 44 H 3.376868 5.133281 5.001505 9.872631 6.121873 45 H 2.554096 3.920857 3.531978 8.118974 4.475599 46 H 2.763860 4.791786 4.182562 8.565547 5.078190 47 H 2.689354 4.480422 4.393031 9.430146 5.579012 48 H 3.434341 5.703714 5.399248 10.233828 6.521412 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030035 9.070249 9.022092 7.912776 6.702754 27 C 8.693411 9.600033 9.352077 8.129157 7.045237 28 C 10.076172 10.982946 10.710599 9.465855 8.406524 29 C 10.839113 11.845535 11.699433 10.509347 9.368666 30 C 10.323063 11.429504 11.446315 10.350898 9.121112 31 C 8.969697 10.100042 10.178346 9.135346 7.873695 32 H 7.939381 8.388147 8.110611 7.339105 6.830773 33 H 9.098595 10.063126 10.119301 9.214260 8.156483 34 H 5.101208 5.995517 5.840267 4.722370 3.528258 35 H 6.800788 8.069978 8.397442 7.540847 6.166311 36 H 2.928304 4.248918 5.272140 5.287029 4.290759 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244285 9.036255 8.657048 7.382061 6.399465 42 H 11.916406 12.911780 12.736764 11.526102 10.407418 43 H 11.054611 12.213254 12.313024 11.263461 10.001037 44 H 7.088667 8.245768 8.555170 7.777052 6.541199 45 H 5.419212 6.517933 6.812326 6.091359 4.901706 46 H 6.433288 7.420268 7.299562 6.144482 4.914645 47 H 6.774068 7.930395 8.086403 7.124021 5.812581 48 H 7.826014 8.928277 8.927700 7.816098 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617303 5.600719 6.418566 7.181753 7.195435 33 H 3.147800 3.670861 4.079459 4.070113 3.593736 34 H 3.193343 3.609400 4.993901 5.875525 5.631665 35 H 2.762217 4.039764 4.996861 5.053539 4.100473 36 H 7.294819 8.306286 9.593963 10.024508 9.210496 37 H 8.335451 9.140062 10.509853 11.159173 10.518669 38 H 10.049656 10.625009 12.010131 12.843341 12.381203 39 H 8.134294 8.165573 9.447882 10.583841 10.567451 40 H 5.881523 6.107397 7.446223 8.457433 8.301896 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741543 3.991178 4.929696 4.985972 4.051054 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321372 3.651485 4.732565 5.438124 5.221133 47 H 4.004047 4.723087 5.635248 5.956361 5.402245 48 H 2.662852 3.187455 3.923819 4.232241 3.844722 31 32 33 34 35 31 C 0.000000 32 H 6.462574 0.000000 33 H 3.094514 4.161867 0.000000 34 H 4.431180 5.025326 4.971980 0.000000 35 H 2.829407 7.117600 4.766674 3.474742 0.000000 36 H 7.850802 8.751248 8.539555 5.213681 5.205115 37 H 9.141884 8.402512 9.278313 5.631250 6.814858 38 H 11.035679 9.148341 10.905948 7.020146 8.938927 39 H 9.429398 7.385375 9.487302 5.010309 8.078608 40 H 7.113894 6.458887 7.565565 2.740270 5.624278 41 H 3.368889 5.262715 4.234616 3.170632 4.520337 42 H 3.389604 7.961734 4.837088 6.929715 6.060439 43 H 2.135748 7.984868 4.096722 6.552636 4.572600 44 H 2.806360 5.153963 2.677116 3.641734 2.557112 45 H 4.104365 4.598885 3.786517 2.554963 3.024765 46 H 4.246119 7.405615 6.244765 2.639676 3.062176 47 H 4.424438 8.587077 6.822002 3.871222 2.512314 48 H 3.062607 7.870489 5.725158 3.737164 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305504 0.000000 38 H 4.707974 2.456689 0.000000 39 H 6.301603 4.959075 4.305455 0.000000 40 H 4.763412 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801798 10.082997 7.316540 5.416488 42 H 11.087514 12.242304 13.914889 11.559079 9.476026 43 H 9.723331 11.167023 13.133723 11.532234 9.223557 44 H 6.023953 7.103670 9.055105 8.290449 6.096630 45 H 4.826008 5.525769 7.338620 6.660742 4.587176 46 H 5.803194 6.868352 8.444969 6.372287 4.036937 47 H 5.371128 6.958267 8.858592 7.543983 5.157501 48 H 6.700446 8.105765 9.917399 8.081583 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477409 5.985946 4.529319 0.000000 45 H 4.562602 7.194310 6.082749 1.772408 0.000000 46 H 3.490538 6.393300 6.056417 4.762140 4.403922 47 H 4.891530 6.870339 5.982152 4.904009 4.822616 48 H 3.550592 5.129149 4.542117 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724282 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9608923468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000017 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2790 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 0.000000515 0.000000316 2 9 0.000000398 0.000001015 0.000000587 3 9 -0.000000249 0.000000471 -0.000000082 4 8 0.000000021 -0.000000016 -0.000000250 5 7 0.000000618 -0.000000200 0.000000561 6 7 0.000000460 -0.000000299 0.000000209 7 7 0.000001236 -0.000000308 0.000000473 8 7 -0.000000054 -0.000000042 -0.000000089 9 7 -0.000000441 -0.000002027 -0.000001112 10 6 0.000000784 -0.000000829 0.000000366 11 6 0.000000525 -0.000000331 0.000000662 12 6 0.000000632 0.000000224 0.000000282 13 6 0.000000009 0.000000580 0.000000139 14 6 -0.000000184 0.000000405 0.000000038 15 6 -0.000000553 0.000000869 -0.000000046 16 6 -0.000000325 0.000000434 0.000000165 17 6 -0.000000059 0.000000199 -0.000000106 18 6 -0.000000098 -0.000000114 -0.000000144 19 6 -0.000000422 -0.000001666 -0.000000957 20 6 -0.000000198 -0.000000530 -0.000000489 21 6 -0.000000121 -0.000000720 -0.000000414 22 6 -0.000000146 -0.000001153 -0.000000526 23 6 -0.000000299 -0.000001335 -0.000000739 24 6 -0.000000435 -0.000001089 -0.000000730 25 6 -0.000000472 -0.000000670 -0.000000551 26 6 0.000000029 0.000000510 0.000000231 27 6 -0.000000100 0.000000382 0.000000070 28 6 -0.000000286 0.000000705 0.000000132 29 6 0.000000049 0.000000955 0.000000352 30 6 0.000000138 0.000001104 0.000000613 31 6 -0.000000010 0.000000999 0.000000434 32 1 0.000000911 -0.000000996 0.000000265 33 1 0.000000801 0.000000317 0.000000642 34 1 -0.000000155 -0.000000242 0.000000078 35 1 -0.000000008 0.000000902 0.000000324 36 1 -0.000000065 0.000000108 0.000000001 37 1 0.000000029 -0.000000630 -0.000000176 38 1 -0.000000091 -0.000001281 -0.000000537 39 1 -0.000000568 -0.000001243 -0.000000909 40 1 -0.000000429 -0.000000581 -0.000000553 41 1 -0.000000265 0.000000144 -0.000000106 42 1 -0.000000046 0.000001143 0.000000413 43 1 0.000000255 0.000001397 0.000000707 44 1 0.000000568 0.000000421 0.000000637 45 1 0.000000465 0.000000025 0.000000300 46 1 -0.000000643 0.000000542 -0.000000285 47 1 -0.000000660 0.000000957 -0.000000135 48 1 -0.000000553 0.000000978 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000070 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= -9.55D-12 DEPred=-2.98D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00301 0.00324 0.00415 0.00680 Eigenvalues --- 0.00808 0.00965 0.01131 0.01414 0.01637 Eigenvalues --- 0.01810 0.01930 0.02052 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02192 0.02196 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02500 0.02556 0.03240 0.04663 0.04691 Eigenvalues --- 0.04864 0.05144 0.05479 0.05558 0.05595 Eigenvalues --- 0.05801 0.05980 0.06743 0.06897 0.07396 Eigenvalues --- 0.07449 0.08527 0.08581 0.09841 0.12781 Eigenvalues --- 0.15186 0.15576 0.15787 0.15861 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16091 0.16172 0.16960 0.18453 Eigenvalues --- 0.19007 0.19344 0.20866 0.22017 0.22087 Eigenvalues --- 0.22425 0.22955 0.23273 0.23434 0.23993 Eigenvalues --- 0.24417 0.24672 0.24853 0.24940 0.25017 Eigenvalues --- 0.25147 0.25305 0.25816 0.26148 0.27408 Eigenvalues --- 0.27830 0.29558 0.29783 0.30684 0.31487 Eigenvalues --- 0.32975 0.33676 0.34421 0.34504 0.34509 Eigenvalues --- 0.34596 0.34697 0.34798 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35669 Eigenvalues --- 0.35814 0.35966 0.36087 0.36695 0.36965 Eigenvalues --- 0.40061 0.40294 0.41097 0.41977 0.42449 Eigenvalues --- 0.42996 0.44631 0.45511 0.45950 0.46736 Eigenvalues --- 0.46879 0.46966 0.47602 0.47780 0.48079 Eigenvalues --- 0.48348 0.49135 0.49479 0.50999 0.51545 Eigenvalues --- 0.52559 0.53966 0.54375 0.56566 0.59603 Eigenvalues --- 0.63237 0.67791 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-9.52519884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81376429D-03 Quartic linear search produced a step of -0.37910. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 -0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 -0.00000 0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 -0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 -0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 0.00000 2.61924 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 0.00000 1.56489 A2 1.85605 0.00000 -0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 -0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 -0.00000 0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 0.00000 1.95977 A9 2.01002 -0.00000 -0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 -0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 -0.00000 0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 -0.00000 0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 -0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A29 1.88484 0.00000 -0.00000 0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 -0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 -0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 -0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 -0.00000 0.00000 -0.00000 1.98254 A40 2.14394 0.00000 -0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 -0.00000 0.00000 2.24916 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 -0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 -0.00000 0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 -0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 0.00000 2.09003 A55 2.09941 -0.00000 -0.00000 0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 0.00000 2.09510 A59 2.09434 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 -0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 -0.00000 0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 -0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 -0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 -0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 -0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 -0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 -0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 -0.00000 0.00000 -0.00000 -3.11302 D5 1.27932 0.00000 -0.00000 -0.00000 -0.00000 1.27932 D6 -0.82539 -0.00000 -0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 0.00000 -0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11115 -0.00000 -0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 -0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56100 -0.00000 -0.00001 0.00000 -0.00000 -1.56101 D15 2.57661 -0.00000 -0.00001 0.00000 -0.00000 2.57660 D16 0.53646 -0.00000 -0.00001 0.00000 -0.00000 0.53646 D17 1.54054 -0.00000 -0.00001 0.00000 -0.00001 1.54053 D18 -0.60504 -0.00000 -0.00001 0.00000 -0.00001 -0.60505 D19 -2.64518 -0.00000 -0.00001 0.00000 -0.00001 -2.64519 D20 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 -0.00000 0.00000 0.00000 3.13315 D22 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 -0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 0.00000 0.00000 -0.00000 0.00000 -0.00817 D27 -3.12470 0.00000 0.00000 0.00000 0.00000 -3.12469 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0.00000 0.00485 D101 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 -0.00000 0.00000 -0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 -0.00000 0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 -0.00000 0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13850 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D113 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000016 0.000004 NO Predicted change in Energy=-2.079024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976558 6.695307 2 9 0 -1.994933 10.815059 2.800226 3 9 0 2.386834 9.360413 -0.036201 4 8 0 1.081053 8.426431 4.479430 5 7 0 1.111853 11.203962 5.090586 6 7 0 2.122272 10.931494 5.941100 7 7 0 2.691544 12.622712 4.552998 8 7 0 -0.489684 7.380873 6.490439 9 7 0 3.765473 4.212448 11.970504 10 6 0 3.042656 11.807049 5.579347 11 6 0 1.468281 12.209243 4.271960 12 6 0 -0.110367 10.433910 5.116127 13 6 0 -0.055271 9.193679 4.184160 14 6 0 -1.352871 8.342776 4.378976 15 6 0 -1.366025 7.118856 3.456111 16 6 0 -1.475978 7.894151 5.808421 17 6 0 -2.183956 7.277352 8.050470 18 6 0 -0.864672 7.031823 7.769172 19 6 0 2.980409 4.692528 11.260192 20 6 0 0.122898 6.437259 8.679397 21 6 0 -0.115360 6.360413 10.059267 22 6 0 0.815480 5.786782 10.908722 23 6 0 2.015183 5.282234 10.387340 24 6 0 2.268698 5.360238 9.011653 25 6 0 1.328078 5.933232 8.170913 26 6 0 0.068884 9.646685 2.734786 27 6 0 1.185286 9.289562 1.978186 28 6 0 1.299778 9.720094 0.665692 29 6 0 0.335910 10.505876 0.054371 30 6 0 -0.782581 10.869134 0.796870 31 6 0 -0.895170 10.438610 2.108433 32 1 0 3.999938 11.861974 6.080441 33 1 0 0.813866 12.605672 3.508089 34 1 0 0.898241 7.980064 5.329393 35 1 0 -2.211521 8.977190 4.142398 36 1 0 -2.733953 7.069987 8.957258 37 1 0 -1.029240 6.767132 10.479606 38 1 0 0.623773 5.734297 11.974973 39 1 0 3.197091 4.969596 8.608935 40 1 0 1.518938 5.987336 7.104983 41 1 0 1.958267 8.675606 2.423283 42 1 0 0.459451 10.823632 -0.974776 43 1 0 -1.569418 11.481989 0.371144 44 1 0 -0.941499 11.084443 4.839075 45 1 0 -0.251445 10.109597 6.148628 46 1 0 -0.485074 6.498886 3.638106 47 1 0 -2.260431 6.516987 3.635708 48 1 0 -1.365570 7.427187 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916173 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441299 3.879318 5.595372 2.844141 0.000000 6 N 5.930893 5.179770 6.185985 3.081550 1.348539 7 N 7.626717 5.320046 5.638811 4.495316 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374988 9 N 9.342828 12.683482 13.136329 9.004440 10.161507 10 C 7.211357 5.838223 6.160398 4.060329 2.081009 11 C 6.590719 4.012929 5.245934 3.808235 1.344537 12 C 4.083911 3.010026 5.825366 2.419677 1.444803 13 C 4.031219 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712559 3.806262 5.595066 2.957216 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262277 17 C 1.713058 6.333732 9.519743 4.973228 5.919589 18 C 2.540648 6.346714 8.770317 4.068560 5.337435 19 C 8.183196 11.567646 12.237237 7.970466 9.162659 20 C 3.979691 7.629874 9.467411 4.744954 6.048062 21 C 4.695276 8.721831 10.824945 6.069136 7.046546 22 C 6.069271 9.946340 11.620298 6.955147 7.955148 23 C 6.759253 10.210654 11.199101 6.757364 7.996153 24 C 6.292591 9.301367 9.893382 5.599382 7.131771 25 C 4.977812 7.982412 8.956743 4.461402 6.108663 26 C 5.260830 2.372493 3.623977 2.357390 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654771 28 C 7.588152 4.075574 1.343024 4.033113 4.670853 29 C 7.835307 3.614989 2.350868 4.945754 5.143236 30 C 6.922371 2.342254 3.607692 4.795954 4.704996 31 C 5.602067 1.352690 4.066142 3.684556 3.675206 32 H 7.998600 6.913344 6.802443 4.783940 3.123112 33 H 6.772218 3.405396 5.056474 4.298947 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239780 35 H 2.843510 2.286066 6.225144 3.355290 4.111252 36 H 2.447741 7.244360 10.599567 6.036983 6.843327 37 H 4.419137 8.734481 11.356798 6.573335 7.301457 38 H 6.765954 10.809613 12.669861 7.977459 8.806261 39 H 7.118196 9.740003 9.730065 5.786203 7.456160 40 H 4.921976 7.361055 7.945275 3.610327 5.606844 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595523 5.990102 6.112192 43 H 7.364052 2.554662 4.507654 5.765366 5.435038 44 H 4.146925 2.310670 6.149666 3.359328 2.072148 45 H 3.494175 3.840471 6.765641 2.719341 2.043446 46 H 4.204454 4.648770 5.471446 2.622215 5.176641 47 H 3.462250 4.386564 6.570012 3.939970 5.954553 48 H 4.608830 3.468111 4.877589 3.358012 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441958 6.430456 0.000000 9 N 9.176023 11.265222 7.627345 0.000000 10 C 1.320821 1.357194 5.735725 9.952251 0.000000 11 C 2.201448 1.321481 5.662899 11.335492 2.085588 12 C 2.431634 3.599816 3.369517 10.035496 3.470106 13 C 3.293710 4.409002 2.965451 10.001894 4.286420 14 C 4.606333 5.891131 2.475606 10.044318 5.723873 15 C 5.734073 6.925277 3.169191 10.357333 6.776706 16 C 4.710675 6.426789 1.304369 8.888138 5.981747 17 C 6.028747 8.035899 2.305422 7.756030 7.344527 18 C 5.241289 7.365357 1.377538 6.858448 6.547162 19 C 8.243412 10.390270 6.482229 1.162473 9.104520 20 C 5.629734 7.866698 2.461138 5.389760 6.853462 21 C 6.546837 8.798528 3.730683 4.829849 7.727133 22 C 7.270009 9.520755 4.875018 3.508328 8.343031 23 C 7.189899 9.401043 5.085713 2.591209 8.169804 24 C 6.363067 8.532404 4.248312 3.508925 7.344460 25 C 5.530409 7.726415 2.867737 4.831033 6.645127 26 C 4.018405 4.363597 4.421632 11.335527 4.647797 27 C 4.390737 4.473071 5.177745 11.501341 4.770317 28 C 5.474844 5.047114 6.527006 12.814546 5.615782 29 C 6.166508 5.501605 7.202098 13.905515 6.288472 30 C 5.908058 5.408611 6.683597 13.778474 6.195498 31 C 4.902777 4.859086 5.358745 12.559742 5.424605 32 H 2.100200 2.150279 6.356498 9.657279 1.081898 33 H 3.230222 2.148906 6.155662 12.278870 3.145697 34 H 3.253210 5.037152 1.906146 8.155998 4.393951 35 H 5.082951 6.123600 3.320579 10.941044 6.138347 36 H 6.898650 8.925597 3.349417 7.712828 8.198735 37 H 6.918958 9.124513 4.072009 5.633689 8.123647 38 H 8.103331 10.334971 5.833619 3.490891 9.145126 39 H 6.619427 8.676196 4.888210 3.492345 7.480175 40 H 5.115011 7.205265 2.520749 5.645391 6.206314 41 H 4.182219 4.544560 4.920422 10.692763 4.576305 42 H 7.113785 6.226975 8.275438 14.906971 7.113127 43 H 6.704925 6.078236 7.445182 14.691917 6.964356 44 H 3.259531 3.955643 4.080143 10.965271 4.116266 45 H 2.520538 4.186044 2.760349 9.209029 3.749203 46 H 5.634717 6.959107 2.985586 9.629319 6.662573 47 H 6.634062 7.914755 3.468621 10.539982 7.738554 48 H 6.076977 6.932220 4.175827 11.318484 6.976716 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379725 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519008 1.503240 2.479220 17 C 7.206908 4.782676 4.811648 3.912250 4.669290 18 C 6.669246 4.379705 4.263925 3.667474 4.342974 19 C 10.374147 8.959124 8.918853 8.913628 9.256470 20 C 7.385889 5.359526 5.276054 4.929757 5.473955 21 C 8.379120 6.405313 6.522874 6.142223 6.763214 22 C 9.258551 7.483792 7.588470 7.339784 7.878756 23 C 9.256372 7.670945 7.620080 7.537316 7.927653 24 C 8.367450 6.824750 6.587927 6.593404 6.867896 25 C 7.389844 5.626450 5.332763 5.231842 5.558170 26 C 3.299685 2.514486 1.523586 2.534744 2.994861 27 C 3.723711 3.582587 2.532686 3.619729 3.661341 28 C 4.385137 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081902 4.350867 5.121835 5.093165 30 C 4.351841 4.392866 3.848359 4.420316 4.634280 31 C 3.660859 3.108402 2.562017 3.123680 3.613684 32 H 3.130573 4.456892 5.211564 6.628145 7.627440 33 H 1.081163 2.855967 3.585271 4.860605 5.904218 34 H 4.396483 2.661603 1.921875 2.470294 3.062314 35 H 4.899377 2.735878 2.167494 1.093495 2.153894 36 H 8.125438 5.740511 5.870934 4.948540 5.668883 37 H 8.624909 6.561745 6.816846 6.309127 7.040357 38 H 10.098243 8.346800 8.551326 8.271061 8.857048 39 H 8.614559 7.279953 6.928158 7.069162 7.210613 40 H 6.836718 5.136361 4.614106 4.607222 4.787235 41 H 4.017995 3.823910 2.724596 3.859941 3.813282 42 H 5.519592 6.129900 5.434732 6.172667 6.057268 43 H 4.997287 5.073674 4.697669 5.095514 5.347459 44 H 2.719160 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732483 4.175700 46 H 6.068405 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511155 2.170166 1.092915 48 H 5.862934 4.236878 2.827181 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594640 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025745 2.501359 3.715892 1.402396 22 C 5.975354 4.403183 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942198 3.762441 2.451183 2.423804 25 C 4.158040 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281206 6.755866 27 C 4.868285 7.230035 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983913 8.545677 12.898017 9.538873 30 C 5.869153 8.214588 7.958937 12.719735 9.088214 31 C 4.527861 6.852907 6.606898 11.480082 7.760466 32 H 6.767812 7.946088 7.060213 8.903382 7.156364 33 H 5.721306 7.616505 7.214022 11.287465 8.078934 34 H 2.423585 4.171091 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737590 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746828 6.893311 42 H 7.638030 10.050809 9.622252 13.915463 10.609269 43 H 6.515005 8.776598 8.662070 13.615031 9.866118 44 H 3.376872 5.133293 5.001510 9.872623 6.121873 45 H 2.554099 3.920869 3.531982 8.118966 4.475599 46 H 2.763859 4.791781 4.182561 8.565553 5.078192 47 H 2.689354 4.480415 4.393031 9.430154 5.579015 48 H 3.434340 5.703710 5.399248 10.233833 6.521414 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030040 9.070252 9.022089 7.912765 6.702744 27 C 8.693415 9.600036 9.352073 8.129146 7.045226 28 C 10.076176 10.982949 10.710595 9.465845 8.406514 29 C 10.839117 11.845538 11.699429 10.509337 9.368657 30 C 10.323068 11.429508 11.446311 10.350888 9.121103 31 C 8.969702 10.100045 10.178343 9.135336 7.873686 32 H 7.939389 8.388148 8.110586 7.339057 6.830731 33 H 9.098607 10.063132 10.119288 9.214231 8.156457 34 H 5.101212 5.995519 5.840263 4.722359 3.528245 35 H 6.800790 8.069980 8.397441 7.540845 6.166309 36 H 2.928301 4.248917 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244289 9.036257 8.657044 7.382049 6.399453 42 H 11.916410 12.911783 12.736760 11.526092 10.407408 43 H 11.054616 12.213258 12.313021 11.263452 10.001029 44 H 7.088679 8.245775 8.555164 7.777036 6.541184 45 H 5.419224 6.517941 6.812320 6.091341 4.901688 46 H 6.433286 7.420269 7.299567 6.144492 4.914654 47 H 6.774064 7.930394 8.086409 7.124034 5.812594 48 H 7.826014 8.928278 8.927704 7.816105 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617304 5.600721 6.418569 7.181757 7.195439 33 H 3.147794 3.670851 4.079448 4.070106 3.593733 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762217 4.039764 4.996861 5.053539 4.100473 36 H 7.294822 8.306287 9.593963 10.024510 9.210500 37 H 8.335463 9.140073 10.509864 11.159184 10.518680 38 H 10.049663 10.625015 12.010137 12.843348 12.381209 39 H 8.134277 8.165556 9.447865 10.583824 10.567436 40 H 5.881506 6.107378 7.446206 8.457417 8.301881 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991178 4.929695 4.985971 4.051053 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321369 3.651480 4.732560 5.438119 5.221130 47 H 4.004045 4.723084 5.635245 5.956358 5.402243 48 H 2.662850 3.187451 3.923815 4.232237 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462577 0.000000 33 H 3.094512 4.161867 0.000000 34 H 4.431180 5.025319 4.971973 0.000000 35 H 2.829408 7.117599 4.766676 3.474743 0.000000 36 H 7.850806 8.751258 8.539571 5.213682 5.205116 37 H 9.141897 8.402541 9.278343 5.631260 6.814862 38 H 11.035686 9.148356 10.905963 7.020152 8.938930 39 H 9.429382 7.385304 9.487257 5.010292 8.078604 40 H 7.113879 6.458825 7.565524 2.740246 5.624274 41 H 3.368889 5.262715 4.234605 3.170632 4.520337 42 H 3.389604 7.961739 4.837082 6.929716 6.060439 43 H 2.135748 7.984873 4.096722 6.552637 4.572600 44 H 2.806360 5.153964 2.677119 3.641733 2.557114 45 H 4.104365 4.598884 3.786519 2.554962 3.024765 46 H 4.246116 7.405609 6.244757 2.639678 3.062176 47 H 4.424436 8.587073 6.822000 3.871223 2.512315 48 H 3.062605 7.870486 5.725152 3.737166 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305496 0.000000 38 H 4.707971 2.456689 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763417 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801808 10.083003 7.316522 5.416467 42 H 11.087515 12.242315 13.914895 11.559063 9.476010 43 H 9.723336 11.167035 13.133730 11.532219 9.223543 44 H 6.023968 7.103694 9.055118 8.290424 6.096605 45 H 4.826021 5.525795 7.338634 6.660715 4.587146 46 H 5.803188 6.868348 8.444968 6.372301 4.036952 47 H 5.371120 6.958257 8.858587 7.544001 5.157521 48 H 6.700441 8.105763 9.917398 8.081592 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985946 4.529319 0.000000 45 H 4.562603 7.194310 6.082749 1.772408 0.000000 46 H 3.490533 6.393296 6.056414 4.762140 4.403922 47 H 4.891526 6.870336 5.982150 4.904012 4.822617 48 H 3.550589 5.129146 4.542114 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612049567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000001 0.000000558 0.000000171 2 9 0.000000316 0.000001052 0.000000632 3 9 -0.000000310 0.000000499 -0.000000040 4 8 -0.000000113 -0.000000017 -0.000000071 5 7 0.000000636 0.000000056 0.000000356 6 7 0.000000695 -0.000000560 0.000000364 7 7 0.000000776 -0.000000399 0.000000444 8 7 -0.000000186 0.000000003 -0.000000112 9 7 -0.000000420 -0.000002048 -0.000001079 10 6 0.000000815 -0.000000747 0.000000418 11 6 0.000000842 -0.000000080 0.000000494 12 6 0.000000392 0.000000101 0.000000362 13 6 0.000000044 0.000000331 0.000000140 14 6 -0.000000126 0.000000615 0.000000135 15 6 -0.000000546 0.000000763 -0.000000102 16 6 -0.000000188 0.000000392 0.000000017 17 6 -0.000000020 0.000000173 0.000000031 18 6 -0.000000141 -0.000000157 -0.000000138 19 6 -0.000000488 -0.000001644 -0.000001030 20 6 -0.000000216 -0.000000517 -0.000000376 21 6 -0.000000086 -0.000000776 -0.000000342 22 6 -0.000000126 -0.000001109 -0.000000555 23 6 -0.000000314 -0.000001320 -0.000000740 24 6 -0.000000450 -0.000001137 -0.000000710 25 6 -0.000000358 -0.000000707 -0.000000532 26 6 0.000000031 0.000000555 0.000000226 27 6 -0.000000154 0.000000425 0.000000071 28 6 -0.000000148 0.000000629 0.000000131 29 6 -0.000000017 0.000000983 0.000000354 30 6 0.000000128 0.000001126 0.000000535 31 6 0.000000159 0.000000913 0.000000481 32 1 0.000000893 -0.000001007 0.000000275 33 1 0.000000853 0.000000222 0.000000748 34 1 -0.000000131 -0.000000085 -0.000000176 35 1 0.000000002 0.000000883 0.000000339 36 1 -0.000000040 0.000000124 0.000000035 37 1 0.000000029 -0.000000580 -0.000000190 38 1 -0.000000075 -0.000001254 -0.000000551 39 1 -0.000000590 -0.000001270 -0.000000917 40 1 -0.000000465 -0.000000600 -0.000000583 41 1 -0.000000250 0.000000159 -0.000000126 42 1 -0.000000040 0.000001144 0.000000405 43 1 0.000000249 0.000001396 0.000000713 44 1 0.000000586 0.000000447 0.000000605 45 1 0.000000451 -0.000000014 0.000000344 46 1 -0.000000675 0.000000542 -0.000000300 47 1 -0.000000662 0.000000967 -0.000000119 48 1 -0.000000560 0.000000971 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000592 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 0.000000020 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= -2.32D-11 DEPred=-2.08D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00294 0.00324 0.00413 0.00667 Eigenvalues --- 0.00813 0.00969 0.01139 0.01412 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02556 0.03241 0.04668 0.04691 Eigenvalues --- 0.04897 0.05147 0.05479 0.05555 0.05597 Eigenvalues --- 0.05814 0.05995 0.06747 0.06904 0.07405 Eigenvalues --- 0.07474 0.08533 0.08581 0.09860 0.12773 Eigenvalues --- 0.15126 0.15573 0.15790 0.15871 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16090 0.16169 0.16933 0.18517 Eigenvalues --- 0.19020 0.19356 0.20836 0.22022 0.22176 Eigenvalues --- 0.22496 0.22954 0.23271 0.23440 0.23991 Eigenvalues --- 0.24427 0.24673 0.24853 0.24939 0.25016 Eigenvalues --- 0.25147 0.25307 0.25814 0.26174 0.27372 Eigenvalues --- 0.27825 0.29556 0.29778 0.30656 0.31483 Eigenvalues --- 0.32975 0.33672 0.34440 0.34506 0.34524 Eigenvalues --- 0.34610 0.34696 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35820 0.35966 0.36093 0.36692 0.36969 Eigenvalues --- 0.40065 0.40283 0.41091 0.41975 0.42453 Eigenvalues --- 0.43000 0.44631 0.45511 0.46028 0.46751 Eigenvalues --- 0.46872 0.46966 0.47599 0.47780 0.48078 Eigenvalues --- 0.48345 0.49147 0.49459 0.51004 0.51606 Eigenvalues --- 0.52599 0.53967 0.54409 0.56551 0.59607 Eigenvalues --- 0.63204 0.67789 1.26556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.94330732D-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= 1.81438209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 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D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.417063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976557 6.695307 2 9 0 -1.994934 10.815060 2.800226 3 9 0 2.386831 9.360411 -0.036203 4 8 0 1.081052 8.426431 4.479429 5 7 0 1.111855 11.203959 5.090588 6 7 0 2.122268 10.931493 5.941109 7 7 0 2.691554 12.622700 4.553000 8 7 0 -0.489684 7.380875 6.490438 9 7 0 3.765476 4.212454 11.970504 10 6 0 3.042657 11.807042 5.579356 11 6 0 1.468291 12.209234 4.271958 12 6 0 -0.110368 10.433910 5.116126 13 6 0 -0.055272 9.193679 4.184159 14 6 0 -1.352872 8.342777 4.378976 15 6 0 -1.366029 7.118857 3.456110 16 6 0 -1.475979 7.894151 5.808420 17 6 0 -2.183956 7.277352 8.050470 18 6 0 -0.864672 7.031824 7.769172 19 6 0 2.980412 4.692533 11.260192 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115364 6.360405 10.059266 22 6 0 0.815477 5.786775 10.908720 23 6 0 2.015185 5.282238 10.387340 24 6 0 2.268704 5.360251 9.011654 25 6 0 1.328083 5.933244 8.170914 26 6 0 0.068883 9.646684 2.734785 27 6 0 1.185284 9.289561 1.978184 28 6 0 1.299775 9.720093 0.665690 29 6 0 0.335907 10.505876 0.054369 30 6 0 -0.782583 10.869135 0.796870 31 6 0 -0.895171 10.438611 2.108432 32 1 0 3.999937 11.861968 6.080456 33 1 0 0.813882 12.605660 3.508081 34 1 0 0.898240 7.980065 5.329392 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733953 7.069987 8.957258 37 1 0 -1.029248 6.767115 10.479604 38 1 0 0.623766 5.734283 11.974970 39 1 0 3.197101 4.969617 8.608937 40 1 0 1.518947 5.987354 7.104985 41 1 0 1.958264 8.675605 2.423281 42 1 0 0.459449 10.823632 -0.974777 43 1 0 -1.569420 11.481990 0.371144 44 1 0 -0.941497 11.084445 4.839073 45 1 0 -0.251447 10.109597 6.148627 46 1 0 -0.485078 6.498887 3.638103 47 1 0 -2.260435 6.516989 3.635709 48 1 0 -1.365577 7.427189 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916174 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441300 3.879321 5.595374 2.844139 0.000000 6 N 5.930889 5.179773 6.185996 3.081554 1.348539 7 N 7.626718 5.320051 5.638810 4.495309 2.190268 8 N 2.553705 5.260900 7.402023 2.757637 4.374984 9 N 9.342828 12.683482 13.136328 9.004440 10.161500 10 C 7.211355 5.838228 6.160407 4.060328 2.081009 11 C 6.590722 4.012934 5.245927 3.808227 1.344537 12 C 4.083913 3.010026 5.825367 2.419677 1.444803 13 C 4.031219 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712558 3.806260 5.595066 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919588 18 C 2.540648 6.346715 8.770317 4.068560 5.337432 19 C 8.183196 11.567645 12.237237 7.970465 9.162652 20 C 3.979691 7.629874 9.467411 4.744954 6.048057 21 C 4.695276 8.721834 10.824948 6.069139 7.046548 22 C 6.069271 9.946343 11.620300 6.955150 7.955149 23 C 6.759253 10.210654 11.199100 6.757364 7.996147 24 C 6.292592 9.301364 9.893379 5.599379 7.131759 25 C 4.977813 7.982409 8.956740 4.461398 6.108650 26 C 5.260830 2.372492 3.623977 2.357390 3.010432 27 C 6.418391 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670856 29 C 7.835308 3.614989 2.350868 4.945754 5.143239 30 C 6.922372 2.342254 3.607692 4.795954 4.704999 31 C 5.602068 1.352690 4.066142 3.684555 3.675209 32 H 7.998596 6.913349 6.802457 4.783941 3.123112 33 H 6.772224 3.405401 5.056457 4.298936 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239777 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447741 7.244361 10.599567 6.036983 6.843326 37 H 4.419137 8.734486 11.356803 6.573340 7.301466 38 H 6.765954 10.809616 12.669865 7.977463 8.806265 39 H 7.118197 9.739998 9.730060 5.786197 7.456142 40 H 4.921977 7.361049 7.945269 3.610318 5.606825 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112195 43 H 7.364054 2.554662 4.507654 5.765366 5.435042 44 H 4.146930 2.310670 6.149664 3.359328 2.072148 45 H 3.494174 3.840470 6.765642 2.719342 2.043445 46 H 4.204453 4.648768 5.471444 2.622216 5.176641 47 H 3.462247 4.386563 6.570012 3.939971 5.954553 48 H 4.608828 3.468109 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441953 6.430449 0.000000 9 N 9.176013 11.265207 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952236 0.000000 11 C 2.201448 1.321481 5.662895 11.335482 2.085588 12 C 2.431634 3.599816 3.369516 10.035495 3.470106 13 C 3.293713 4.409000 2.965451 10.001893 4.286421 14 C 4.606333 5.891129 2.475606 10.044319 5.723873 15 C 5.734076 6.925275 3.169193 10.357337 6.776708 16 C 4.710672 6.426786 1.304369 8.888138 5.981744 17 C 6.028741 8.035897 2.305422 7.756030 7.344521 18 C 5.241282 7.365351 1.377538 6.858447 6.547154 19 C 8.243402 10.390255 6.482229 1.162473 9.104505 20 C 5.629726 7.866689 2.461138 5.389760 6.853451 21 C 6.546835 8.798527 3.730684 4.829849 7.727130 22 C 7.270006 9.520751 4.875019 3.508328 8.343025 23 C 7.189889 9.401030 5.085713 2.591209 8.169790 24 C 6.363051 8.532383 4.248312 3.508925 7.344439 25 C 5.530393 7.726395 2.867736 4.831033 6.645107 26 C 4.018412 4.363597 4.421631 11.335526 4.647802 27 C 4.390746 4.473069 5.177745 11.501341 4.770324 28 C 5.474854 5.047114 6.527006 12.814545 5.615791 29 C 6.166517 5.501608 7.202098 13.905515 6.288482 30 C 5.908066 5.408617 6.683597 13.778473 6.195507 31 C 4.902783 4.859090 5.358745 12.559742 5.424611 32 H 2.100200 2.150279 6.356491 9.657261 1.081898 33 H 3.230222 2.148906 6.155658 12.278860 3.145697 34 H 3.253209 5.037144 1.906146 8.155997 4.393946 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898642 8.925594 3.349417 7.712828 8.198728 37 H 6.918962 9.124520 4.072011 5.633689 8.123651 38 H 8.103331 10.334973 5.833620 3.490891 9.145125 39 H 6.619406 8.676168 4.888209 3.492345 7.480147 40 H 5.114988 7.205237 2.520747 5.645390 6.206288 41 H 4.182229 4.544555 4.920421 10.692763 4.576310 42 H 7.113795 6.226979 8.275438 14.906971 7.113137 43 H 6.704932 6.078243 7.445182 14.691916 6.964365 44 H 3.259529 3.955644 4.080145 10.965270 4.116266 45 H 2.520536 4.186044 2.760347 9.209029 3.749202 46 H 5.634721 6.959103 2.985589 9.629324 6.662574 47 H 6.634063 7.914754 3.468622 10.539985 7.738554 48 H 6.076982 6.932220 4.175829 11.318488 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503240 2.479220 17 C 7.206908 4.782677 4.811649 3.912250 4.669290 18 C 6.669243 4.379705 4.263925 3.667474 4.342976 19 C 10.374137 8.959122 8.918853 8.913628 9.256473 20 C 7.385883 5.359525 5.276054 4.929757 5.473957 21 C 8.379122 6.405317 6.522877 6.142224 6.763215 22 C 9.258551 7.483795 7.588473 7.339785 7.878757 23 C 9.256363 7.670944 7.620079 7.537316 7.927656 24 C 8.367433 6.824744 6.587924 6.593404 6.867900 25 C 7.389829 5.626443 5.332759 5.231842 5.558174 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582587 2.532686 3.619729 3.661341 28 C 4.385132 4.722756 3.806953 4.766763 4.653964 29 C 4.687405 5.081902 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848358 4.420316 4.634280 31 C 3.660861 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211566 6.628144 7.627443 33 H 1.081163 2.855967 3.585265 4.860602 5.904212 34 H 4.396475 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125439 5.740512 5.870935 4.948540 5.668883 37 H 8.624919 6.561754 6.816852 6.309129 7.040356 38 H 10.098248 8.346806 8.551330 8.271062 8.857049 39 H 8.614536 7.279943 6.928152 7.069161 7.210619 40 H 6.836695 5.136349 4.614099 4.607221 4.787241 41 H 4.017986 3.823910 2.724596 3.859941 3.813283 42 H 5.519590 6.129900 5.434732 6.172667 6.057267 43 H 4.997291 5.073673 4.697669 5.095514 5.347458 44 H 2.719163 1.091206 2.188447 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068400 4.220114 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868284 7.230035 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983913 8.545677 12.898016 9.538873 30 C 5.869154 8.214588 7.958938 12.719735 9.088214 31 C 4.527861 6.852907 6.606898 11.480081 7.760466 32 H 6.767808 7.946080 7.060203 8.903364 7.156351 33 H 5.721306 7.616509 7.214021 11.287456 8.078931 34 H 2.423585 4.171091 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939244 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779753 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893310 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515005 8.776598 8.662070 13.615031 9.866118 44 H 3.376875 5.133297 5.001512 9.872623 6.121874 45 H 2.554098 3.920868 3.531982 8.118965 4.475599 46 H 2.763860 4.791782 4.182564 8.565558 5.078196 47 H 2.689353 4.480414 4.393031 9.430157 5.579016 48 H 3.434340 5.703710 5.399249 10.233837 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022088 7.912762 6.702740 27 C 8.693418 9.600038 9.352073 8.129143 7.045222 28 C 10.076179 10.982951 10.710595 9.465841 8.406510 29 C 10.839120 11.845541 11.699429 10.509334 9.368654 30 C 10.323071 11.429510 11.446311 10.350885 9.121100 31 C 8.969705 10.100048 10.178343 9.135333 7.873683 32 H 7.939383 8.388139 8.110569 7.339033 6.830708 33 H 9.098612 10.063134 10.119281 9.214216 8.156443 34 H 5.101215 5.995521 5.840263 4.722356 3.528241 35 H 6.800791 8.069980 8.397441 7.540844 6.166308 36 H 2.928299 4.248916 5.272143 5.287035 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657044 7.382045 6.399450 42 H 11.916413 12.911785 12.736760 11.526089 10.407405 43 H 11.054619 12.213260 12.313021 11.263449 10.001026 44 H 7.088685 8.245780 8.555164 7.777032 6.541180 45 H 5.419230 6.517945 6.812320 6.091336 4.901682 46 H 6.433288 7.420271 7.299572 6.144499 4.914660 47 H 6.774063 7.930394 8.086412 7.124039 5.812599 48 H 7.826015 8.928280 8.927708 7.816110 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600731 6.418582 7.181770 7.195450 33 H 3.147785 3.670836 4.079433 4.070095 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294822 8.306287 9.593963 10.024510 9.210500 37 H 8.335468 9.140078 10.509869 11.159189 10.518686 38 H 10.049667 10.625019 12.010141 12.843351 12.381213 39 H 8.134272 8.165550 9.447859 10.583819 10.567431 40 H 5.881499 6.107371 7.446200 8.457411 8.301875 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741542 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438117 5.221128 47 H 4.004045 4.723084 5.635245 5.956358 5.402243 48 H 2.662851 3.187453 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025315 4.971964 0.000000 35 H 2.829408 7.117599 4.766678 3.474743 0.000000 36 H 7.850807 8.751248 8.539576 5.213682 5.205115 37 H 9.141902 8.402542 9.278355 5.631265 6.814864 38 H 11.035689 9.148351 10.905970 7.020155 8.938930 39 H 9.429377 7.385273 9.487235 5.010287 8.078603 40 H 7.113873 6.458796 7.565501 2.740238 5.624273 41 H 3.368889 5.262724 4.234588 3.170632 4.520337 42 H 3.389604 7.961753 4.837072 6.929716 6.060440 43 H 2.135748 7.984883 4.096722 6.552637 4.572601 44 H 2.806358 5.153963 2.677124 3.641734 2.557114 45 H 4.104364 4.598882 3.786521 2.554962 3.024761 46 H 4.246114 7.405611 6.244748 2.639681 3.062176 47 H 4.424436 8.587074 6.821996 3.871225 2.512315 48 H 3.062603 7.870492 5.725146 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801812 10.083006 7.316516 5.416460 42 H 11.087515 12.242320 13.914899 11.559058 9.476005 43 H 9.723336 11.167041 13.133734 11.532214 9.223537 44 H 6.023971 7.103706 9.055126 8.290416 6.096596 45 H 4.826021 5.525805 7.338640 6.660706 4.587134 46 H 5.803189 6.868348 8.444970 6.372308 4.036961 47 H 5.371118 6.958253 8.858585 7.544009 5.157530 48 H 6.700440 8.105763 9.917400 8.081598 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490532 6.393294 6.056412 4.762141 4.403923 47 H 4.891526 6.870337 5.982150 4.904013 4.822615 48 H 3.550592 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613401770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2430 611. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 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 0.000000010 0.000000586 0.000000180 2 9 0.000000316 0.000001060 0.000000629 3 9 -0.000000301 0.000000496 -0.000000051 4 8 -0.000000150 0.000000002 -0.000000070 5 7 0.000000558 -0.000000130 0.000000382 6 7 0.000000690 -0.000000553 0.000000312 7 7 0.000000882 -0.000000411 0.000000512 8 7 -0.000000178 0.000000008 -0.000000149 9 7 -0.000000474 -0.000002008 -0.000001132 10 6 0.000000823 -0.000000672 0.000000316 11 6 0.000000867 -0.000000016 0.000000598 12 6 0.000000374 0.000000136 0.000000375 13 6 0.000000096 0.000000325 0.000000135 14 6 -0.000000163 0.000000592 0.000000167 15 6 -0.000000540 0.000000795 -0.000000105 16 6 -0.000000172 0.000000434 0.000000025 17 6 -0.000000065 0.000000141 0.000000008 18 6 -0.000000120 -0.000000153 -0.000000090 19 6 -0.000000207 -0.000001822 -0.000000776 20 6 -0.000000218 -0.000000534 -0.000000350 21 6 -0.000000109 -0.000000711 -0.000000407 22 6 -0.000000282 -0.000001059 -0.000000505 23 6 -0.000000404 -0.000001270 -0.000000798 24 6 -0.000000423 -0.000001110 -0.000000895 25 6 -0.000000427 -0.000000721 -0.000000572 26 6 0.000000036 0.000000563 0.000000195 27 6 -0.000000187 0.000000443 0.000000089 28 6 -0.000000139 0.000000619 0.000000154 29 6 -0.000000017 0.000000991 0.000000338 30 6 0.000000108 0.000001135 0.000000550 31 6 0.000000191 0.000000877 0.000000495 32 1 0.000000866 -0.000001018 0.000000253 33 1 0.000000819 0.000000230 0.000000716 34 1 -0.000000137 -0.000000106 -0.000000172 35 1 0.000000003 0.000000855 0.000000320 36 1 -0.000000033 0.000000108 0.000000026 37 1 0.000000056 -0.000000581 -0.000000193 38 1 -0.000000057 -0.000001260 -0.000000510 39 1 -0.000000554 -0.000001292 -0.000000907 40 1 -0.000000467 -0.000000595 -0.000000567 41 1 -0.000000251 0.000000161 -0.000000133 42 1 -0.000000036 0.000001144 0.000000396 43 1 0.000000245 0.000001399 0.000000711 44 1 0.000000575 0.000000424 0.000000601 45 1 0.000000466 0.000000036 0.000000349 46 1 -0.000000661 0.000000529 -0.000000293 47 1 -0.000000657 0.000000966 -0.000000125 48 1 -0.000000555 0.000000967 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000024 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= 4.00D-11 DEPred=-1.42D-12 R=-2.82D+01 Trust test=-2.82D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00182 0.00287 0.00324 0.00412 0.00666 Eigenvalues --- 0.00819 0.00969 0.01144 0.01412 0.01637 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02557 0.03241 0.04668 0.04691 Eigenvalues --- 0.04900 0.05149 0.05478 0.05556 0.05596 Eigenvalues --- 0.05816 0.06000 0.06747 0.06901 0.07406 Eigenvalues --- 0.07469 0.08536 0.08584 0.09870 0.12771 Eigenvalues --- 0.15141 0.15574 0.15792 0.15874 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16012 Eigenvalues --- 0.16019 0.16090 0.16171 0.16939 0.18531 Eigenvalues --- 0.19014 0.19351 0.20839 0.22022 0.22174 Eigenvalues --- 0.22490 0.22954 0.23269 0.23434 0.23991 Eigenvalues --- 0.24430 0.24670 0.24853 0.24940 0.25016 Eigenvalues --- 0.25147 0.25305 0.25814 0.26176 0.27364 Eigenvalues --- 0.27826 0.29557 0.29780 0.30658 0.31486 Eigenvalues --- 0.32979 0.33670 0.34441 0.34505 0.34524 Eigenvalues --- 0.34612 0.34696 0.34798 0.35336 0.35419 Eigenvalues --- 0.35429 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35819 0.35966 0.36095 0.36697 0.36975 Eigenvalues --- 0.40061 0.40281 0.41145 0.41986 0.42452 Eigenvalues --- 0.43008 0.44613 0.45515 0.45995 0.46740 Eigenvalues --- 0.46873 0.46965 0.47600 0.47777 0.48078 Eigenvalues --- 0.48345 0.49137 0.49466 0.50996 0.51623 Eigenvalues --- 0.52612 0.53967 0.54417 0.56557 0.59603 Eigenvalues --- 0.63202 0.67812 1.26569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.35508894D-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= 1.81542763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25688 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 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0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.601355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976555 6.695305 2 9 0 -1.994932 10.815060 2.800229 3 9 0 2.386832 9.360415 -0.036203 4 8 0 1.081054 8.426429 4.479428 5 7 0 1.111854 11.203959 5.090587 6 7 0 2.122274 10.931490 5.941098 7 7 0 2.691544 12.622710 4.552998 8 7 0 -0.489684 7.380871 6.490438 9 7 0 3.765472 4.212454 11.970507 10 6 0 3.042658 11.807046 5.579345 11 6 0 1.468280 12.209242 4.271961 12 6 0 -0.110366 10.433906 5.116129 13 6 0 -0.055270 9.193677 4.184160 14 6 0 -1.352870 8.342775 4.378975 15 6 0 -1.366026 7.118855 3.456108 16 6 0 -1.475978 7.894148 5.808419 17 6 0 -2.183956 7.277350 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980409 4.692532 11.260195 20 6 0 0.122898 6.437259 8.679396 21 6 0 -0.115360 6.360416 10.059267 22 6 0 0.815480 5.786786 10.908723 23 6 0 2.015182 5.282237 10.387342 24 6 0 2.268698 5.360239 9.011654 25 6 0 1.328077 5.933232 8.170914 26 6 0 0.068884 9.646685 2.734786 27 6 0 1.185285 9.289562 1.978185 28 6 0 1.299777 9.720096 0.665691 29 6 0 0.335909 10.505880 0.054372 30 6 0 -0.782581 10.869138 0.796873 31 6 0 -0.895170 10.438612 2.108434 32 1 0 3.999941 11.861971 6.080438 33 1 0 0.813864 12.605672 3.508092 34 1 0 0.898242 7.980061 5.329391 35 1 0 -2.211521 8.977189 4.142398 36 1 0 -2.733954 7.069985 8.957257 37 1 0 -1.029240 6.767135 10.479605 38 1 0 0.623773 5.734303 11.974974 39 1 0 3.197091 4.969596 8.608938 40 1 0 1.518938 5.987333 7.104983 41 1 0 1.958266 8.675606 2.423281 42 1 0 0.459450 10.823638 -0.974774 43 1 0 -1.569418 11.481994 0.371148 44 1 0 -0.941498 11.084440 4.839079 45 1 0 -0.251441 10.109591 6.148629 46 1 0 -0.485075 6.498885 3.638102 47 1 0 -2.260432 6.516986 3.635706 48 1 0 -1.365572 7.427187 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441300 3.879317 5.595372 2.844141 0.000000 6 N 5.930895 5.179768 6.185984 3.081551 1.348539 7 N 7.626717 5.320042 5.638810 4.495316 2.190268 8 N 2.553705 5.260899 7.402025 2.757638 4.374987 9 N 9.342828 12.683480 13.136333 9.004441 10.161503 10 C 7.211359 5.838221 6.160396 4.060330 2.081009 11 C 6.590719 4.012926 5.245934 3.808236 1.344537 12 C 4.083911 3.010026 5.825367 2.419677 1.444803 13 C 4.031219 2.882088 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712558 3.806262 5.595066 2.957216 5.049702 16 C 1.734644 4.224955 7.157572 2.930520 4.262277 17 C 1.713058 6.333730 9.519743 4.973229 5.919589 18 C 2.540648 6.346713 8.770318 4.068561 5.337434 19 C 8.183196 11.567644 12.237241 7.970467 9.162655 20 C 3.979691 7.629872 9.467413 4.744955 6.048059 21 C 4.695276 8.721828 10.824947 6.069137 7.046542 22 C 6.069271 9.946337 11.620300 6.955148 7.955144 23 C 6.759252 10.210652 11.199104 6.757365 7.996150 24 C 6.292591 9.301366 9.893386 5.599384 7.131769 25 C 4.977813 7.982412 8.956746 4.461404 6.108661 26 C 5.260830 2.372493 3.623977 2.357390 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654771 28 C 7.588152 4.075574 1.343024 4.033113 4.670853 29 C 7.835307 3.614989 2.350868 4.945754 5.143235 30 C 6.922370 2.342254 3.607692 4.795954 4.704994 31 C 5.602066 1.352690 4.066142 3.684555 3.675205 32 H 7.998603 6.913342 6.802440 4.783941 3.123112 33 H 6.772216 3.405392 5.056475 4.298948 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239780 35 H 2.843510 2.286066 6.225143 3.355290 4.111251 36 H 2.447741 7.244359 10.599567 6.036984 6.843327 37 H 4.419137 8.734476 11.356798 6.573335 7.301453 38 H 6.765954 10.809609 12.669863 7.977459 8.806256 39 H 7.118196 9.740003 9.730070 5.786204 7.456158 40 H 4.921977 7.361056 7.945279 3.610329 5.606844 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595523 5.990102 6.112191 43 H 7.364051 2.554662 4.507654 5.765366 5.435037 44 H 4.146923 2.310670 6.149668 3.359328 2.072148 45 H 3.494176 3.840472 6.765640 2.719340 2.043446 46 H 4.204454 4.648770 5.471446 2.622215 5.176641 47 H 3.462248 4.386565 6.570012 3.939970 5.954553 48 H 4.608829 3.468112 4.877589 3.358013 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441958 6.430455 0.000000 9 N 9.176019 11.265220 7.627345 0.000000 10 C 1.320821 1.357194 5.735726 9.952249 0.000000 11 C 2.201448 1.321481 5.662898 11.335489 2.085588 12 C 2.431635 3.599816 3.369515 10.035492 3.470106 13 C 3.293710 4.409002 2.965451 10.001893 4.286420 14 C 4.606334 5.891131 2.475606 10.044319 5.723874 15 C 5.734074 6.925277 3.169193 10.357337 6.776707 16 C 4.710676 6.426789 1.304369 8.888139 5.981748 17 C 6.028748 8.035899 2.305422 7.756030 7.344528 18 C 5.241289 7.365356 1.377538 6.858448 6.547162 19 C 8.243408 10.390267 6.482230 1.162473 9.104518 20 C 5.629733 7.866696 2.461138 5.389761 6.853461 21 C 6.546835 8.798525 3.730682 4.829849 7.727132 22 C 7.270006 9.520752 4.875018 3.508328 8.343029 23 C 7.189896 9.401041 5.085713 2.591209 8.169802 24 C 6.363065 8.532403 4.248313 3.508925 7.344460 25 C 5.530408 7.726414 2.867737 4.831033 6.645127 26 C 4.018405 4.363595 4.421632 11.335527 4.647796 27 C 4.390736 4.473070 5.177746 11.501344 4.770316 28 C 5.474843 5.047112 6.527007 12.814549 5.615780 29 C 6.166506 5.501602 7.202099 13.905517 6.288470 30 C 5.908057 5.408608 6.683597 13.778474 6.195496 31 C 4.902776 4.859083 5.358745 12.559742 5.424603 32 H 2.100200 2.150279 6.356499 9.657277 1.081898 33 H 3.230222 2.148906 6.155660 12.278866 3.145697 34 H 3.253210 5.037152 1.906147 8.155998 4.393951 35 H 5.082951 6.123598 3.320578 10.941044 6.138346 36 H 6.898651 8.925597 3.349417 7.712827 8.198736 37 H 6.918955 9.124509 4.072009 5.633689 8.123645 38 H 8.103327 10.334967 5.833619 3.490891 9.145123 39 H 6.619425 8.676197 4.888211 3.492345 7.480175 40 H 5.115011 7.205266 2.520750 5.645391 6.206316 41 H 4.182219 4.544560 4.920423 10.692767 4.576305 42 H 7.113783 6.226971 8.275439 14.906973 7.113124 43 H 6.704923 6.078232 7.445182 14.691916 6.964353 44 H 3.259531 3.955643 4.080139 10.965265 4.116266 45 H 2.520538 4.186044 2.760345 9.209022 3.749203 46 H 5.634718 6.959107 2.985588 9.629325 6.662574 47 H 6.634063 7.914755 3.468622 10.539986 7.738554 48 H 6.076978 6.932220 4.175829 11.318489 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379725 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519009 1.503240 2.479221 17 C 7.206907 4.782674 4.811648 3.912250 4.669291 18 C 6.669244 4.379702 4.263925 3.667474 4.342976 19 C 10.374144 8.959119 8.918853 8.913628 9.256474 20 C 7.385886 5.359522 5.276053 4.929757 5.473957 21 C 8.379116 6.405308 6.522873 6.142222 6.763216 22 C 9.258547 7.483787 7.588469 7.339784 7.878758 23 C 9.256369 7.670941 7.620079 7.537316 7.927656 24 C 8.367448 6.824746 6.587927 6.593405 6.867899 25 C 7.389843 5.626447 5.332763 5.231843 5.558173 26 C 3.299684 2.514486 1.523586 2.534744 2.994862 27 C 3.723711 3.582587 2.532686 3.619729 3.661341 28 C 4.385137 4.722756 3.806953 4.766763 4.653965 29 C 4.687405 5.081902 4.350867 5.121835 5.093165 30 C 4.351838 4.392866 3.848358 4.420316 4.634281 31 C 3.660857 3.108402 2.562017 3.123680 3.613685 32 H 3.130573 4.456892 5.211564 6.628145 7.627441 33 H 1.081163 2.855967 3.585271 4.860603 5.904217 34 H 4.396483 2.661602 1.921875 2.470295 3.062315 35 H 4.899376 2.735878 2.167493 1.093495 2.153894 36 H 8.125437 5.740509 5.870934 4.948540 5.668884 37 H 8.624904 6.561739 6.816844 6.309126 7.040358 38 H 10.098238 8.346795 8.551324 8.271060 8.857051 39 H 8.614559 7.279950 6.928158 7.069163 7.210617 40 H 6.836719 5.136359 4.614107 4.607224 4.787238 41 H 4.017996 3.823910 2.724596 3.859940 3.813282 42 H 5.519590 6.129901 5.434732 6.172667 6.057268 43 H 4.997284 5.073674 4.697669 5.095514 5.347460 44 H 2.719160 1.091206 2.188447 2.810276 4.221220 45 H 3.299675 1.091393 2.176355 2.732483 4.175700 46 H 6.068405 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719462 3.025745 2.501359 3.715892 1.402396 22 C 5.975354 4.403183 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451184 2.423804 25 C 4.158041 3.762385 2.485246 3.716611 1.401804 26 C 3.860726 6.240634 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544864 10.512415 7.360064 28 C 6.122626 8.522813 7.897537 11.846706 8.739653 29 C 6.573670 8.983913 8.545678 12.898018 9.538873 30 C 5.869153 8.214587 7.958937 12.719735 9.088213 31 C 4.527860 6.852906 6.606897 11.480081 7.760466 32 H 6.767813 7.946091 7.060214 8.903380 7.156364 33 H 5.721305 7.616503 7.214019 11.287461 8.078931 34 H 2.423586 4.171093 3.155876 7.093498 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825942 2.737589 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779755 4.033548 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746831 6.893312 42 H 7.638030 10.050809 9.622253 13.915465 10.609269 43 H 6.515004 8.776597 8.662069 13.615031 9.866117 44 H 3.376869 5.133289 5.001505 9.872617 6.121868 45 H 2.554099 3.920867 3.531979 8.118959 4.475593 46 H 2.763860 4.791783 4.182564 8.565558 5.078196 47 H 2.689354 4.480416 4.393032 9.430158 5.579017 48 H 3.434340 5.703710 5.399249 10.233837 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030039 9.070252 9.022089 7.912766 6.702745 27 C 8.693415 9.600037 9.352075 8.129149 7.045228 28 C 10.076177 10.982949 10.710597 9.465848 8.406516 29 C 10.839117 11.845538 11.699430 10.509339 9.368659 30 C 10.323067 11.429506 11.446311 10.350889 9.121104 31 C 8.969700 10.100044 10.178342 9.135337 7.873686 32 H 7.939389 8.388146 8.110584 7.339057 6.830732 33 H 9.098602 10.063127 10.119285 9.214230 8.156456 34 H 5.101213 5.995519 5.840263 4.722360 3.528247 35 H 6.800789 8.069979 8.397440 7.540845 6.166309 36 H 2.928301 4.248917 5.272142 5.287033 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244290 9.036259 8.657047 7.382052 6.399456 42 H 11.916410 12.911783 12.736762 11.526095 10.407411 43 H 11.054614 12.213256 12.313021 11.263453 10.001029 44 H 7.088672 8.245767 8.555158 7.777031 6.541180 45 H 5.419218 6.517934 6.812313 6.091335 4.901683 46 H 6.433290 7.420273 7.299572 6.144497 4.914658 47 H 6.774067 7.930397 8.086412 7.124036 5.812596 48 H 7.826016 8.928281 8.927708 7.816109 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617302 5.600719 6.418567 7.181754 7.195436 33 H 3.147793 3.670852 4.079449 4.070105 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762217 4.039763 4.996860 5.053539 4.100473 36 H 7.294822 8.306287 9.593963 10.024510 9.210499 37 H 8.335461 9.140072 10.509863 11.159182 10.518678 38 H 10.049662 10.625015 12.010138 12.843347 12.381207 39 H 8.134279 8.165559 9.447869 10.583828 10.567438 40 H 5.881508 6.107381 7.446210 8.457420 8.301883 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741544 3.991179 4.929697 4.985973 4.051055 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321369 3.651480 4.732560 5.438120 5.221130 47 H 4.004046 4.723084 5.635245 5.956359 5.402244 48 H 2.662851 3.187452 3.923816 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462575 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025319 4.971973 0.000000 35 H 2.829407 7.117599 4.766674 3.474743 0.000000 36 H 7.850805 8.751260 8.539569 5.213684 5.205116 37 H 9.141894 8.402541 9.278337 5.631260 6.814860 38 H 11.035683 9.148353 10.905958 7.020152 8.938928 39 H 9.429384 7.385304 9.487257 5.010293 8.078605 40 H 7.113881 6.458826 7.565524 2.740248 5.624275 41 H 3.368889 5.262714 4.234606 3.170632 4.520336 42 H 3.389604 7.961736 4.837081 6.929716 6.060438 43 H 2.135748 7.984869 4.096719 6.552637 4.572600 44 H 2.806361 5.153964 2.677120 3.641732 2.557113 45 H 4.104365 4.598884 3.786519 2.554960 3.024766 46 H 4.246117 7.405610 6.244756 2.639679 3.062175 47 H 4.424438 8.587074 6.821999 3.871224 2.512315 48 H 3.062606 7.870487 5.725152 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305496 0.000000 38 H 4.707971 2.456689 0.000000 39 H 6.301607 4.959075 4.305455 0.000000 40 H 4.763417 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801808 10.083004 7.316526 5.416471 42 H 11.087515 12.242313 13.914895 11.559067 9.476014 43 H 9.723334 11.167032 13.133728 11.532221 9.223545 44 H 6.023963 7.103686 9.055110 8.290420 6.096603 45 H 4.826020 5.525789 7.338626 6.660709 4.587142 46 H 5.803190 6.868351 8.444972 6.372306 4.036957 47 H 5.371120 6.958259 8.858590 7.544004 5.157524 48 H 6.700441 8.105764 9.917401 8.081597 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477409 5.985948 4.529320 0.000000 45 H 4.562602 7.194311 6.082749 1.772408 0.000000 46 H 3.490533 6.393297 6.056415 4.762140 4.403922 47 H 4.891526 6.870338 5.982152 4.904011 4.822617 48 H 3.550590 5.129147 4.542116 4.412100 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775035 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612619316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000008 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3456 1078. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000064 0.000000575 0.000000254 2 9 0.000000308 0.000001050 0.000000646 3 9 -0.000000321 0.000000498 -0.000000026 4 8 -0.000000069 -0.000000019 -0.000000128 5 7 0.000000669 -0.000000184 0.000000508 6 7 0.000000533 -0.000000426 0.000000170 7 7 0.000001063 -0.000000379 0.000000536 8 7 -0.000000156 0.000000018 -0.000000098 9 7 -0.000000428 -0.000002038 -0.000001092 10 6 0.000000796 -0.000000728 0.000000383 11 6 0.000000698 -0.000000179 0.000000584 12 6 0.000000528 0.000000230 0.000000401 13 6 -0.000000010 0.000000376 0.000000198 14 6 -0.000000138 0.000000590 0.000000065 15 6 -0.000000528 0.000000783 -0.000000092 16 6 -0.000000053 0.000000321 0.000000141 17 6 -0.000000070 0.000000155 0.000000027 18 6 -0.000000192 -0.000000077 -0.000000301 19 6 -0.000000602 -0.000001577 -0.000001126 20 6 -0.000000195 -0.000000541 -0.000000387 21 6 -0.000000094 -0.000000748 -0.000000281 22 6 -0.000000021 -0.000001184 -0.000000582 23 6 -0.000000252 -0.000001353 -0.000000707 24 6 -0.000000455 -0.000001125 -0.000000585 25 6 -0.000000335 -0.000000747 -0.000000560 26 6 -0.000000008 0.000000546 0.000000279 27 6 -0.000000075 0.000000401 0.000000017 28 6 -0.000000185 0.000000666 0.000000087 29 6 -0.000000024 0.000000972 0.000000393 30 6 0.000000179 0.000001106 0.000000511 31 6 0.000000103 0.000000964 0.000000419 32 1 0.000000884 -0.000000996 0.000000272 33 1 0.000000789 0.000000272 0.000000637 34 1 -0.000000167 -0.000000133 -0.000000105 35 1 -0.000000033 0.000000888 0.000000313 36 1 -0.000000029 0.000000122 0.000000001 37 1 0.000000017 -0.000000593 -0.000000190 38 1 -0.000000092 -0.000001264 -0.000000562 39 1 -0.000000597 -0.000001247 -0.000000921 40 1 -0.000000464 -0.000000577 -0.000000574 41 1 -0.000000236 0.000000145 -0.000000114 42 1 -0.000000043 0.000001137 0.000000425 43 1 0.000000257 0.000001386 0.000000725 44 1 0.000000565 0.000000436 0.000000571 45 1 0.000000440 -0.000000010 0.000000322 46 1 -0.000000666 0.000000535 -0.000000287 47 1 -0.000000669 0.000000970 -0.000000117 48 1 -0.000000556 0.000000982 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000038 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= -3.05D-11 DEPred=-1.60D-12 R= 1.90D+01 Trust test= 1.90D+01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00181 0.00304 0.00324 0.00414 0.00675 Eigenvalues --- 0.00810 0.00967 0.01135 0.01413 0.01637 Eigenvalues --- 0.01810 0.01930 0.02051 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02192 0.02197 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02423 Eigenvalues --- 0.02500 0.02557 0.03240 0.04668 0.04692 Eigenvalues --- 0.04881 0.05147 0.05479 0.05556 0.05596 Eigenvalues --- 0.05826 0.05986 0.06748 0.06903 0.07401 Eigenvalues --- 0.07466 0.08531 0.08582 0.09852 0.12776 Eigenvalues --- 0.15154 0.15574 0.15787 0.15865 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16090 0.16170 0.16944 0.18484 Eigenvalues --- 0.19022 0.19356 0.20849 0.22020 0.22135 Eigenvalues --- 0.22449 0.22954 0.23269 0.23434 0.23993 Eigenvalues --- 0.24423 0.24672 0.24852 0.24937 0.25016 Eigenvalues --- 0.25147 0.25307 0.25815 0.26156 0.27390 Eigenvalues --- 0.27829 0.29558 0.29780 0.30667 0.31483 Eigenvalues --- 0.32978 0.33674 0.34434 0.34505 0.34517 Eigenvalues --- 0.34603 0.34696 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35818 0.35966 0.36095 0.36691 0.36964 Eigenvalues --- 0.40062 0.40282 0.41093 0.41985 0.42452 Eigenvalues --- 0.42996 0.44636 0.45510 0.45995 0.46747 Eigenvalues --- 0.46875 0.46966 0.47600 0.47782 0.48078 Eigenvalues --- 0.48346 0.49143 0.49475 0.50991 0.51570 Eigenvalues --- 0.52581 0.53967 0.54396 0.56557 0.59608 Eigenvalues --- 0.63217 0.67786 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.21354359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81316584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 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-0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53646 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54053 -0.00000 0.00000 -0.00002 -0.00002 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60507 D19 -2.64519 -0.00000 0.00000 -0.00002 -0.00002 -2.64521 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 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0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.500652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976554 6.695307 2 9 0 -1.994934 10.815064 2.800226 3 9 0 2.386824 9.360403 -0.036206 4 8 0 1.081050 8.426432 4.479428 5 7 0 1.111860 11.203957 5.090588 6 7 0 2.122266 10.931491 5.941117 7 7 0 2.691570 12.622684 4.552999 8 7 0 -0.489685 7.380879 6.490440 9 7 0 3.765481 4.212463 11.970504 10 6 0 3.042662 11.807033 5.579363 11 6 0 1.468306 12.209223 4.271952 12 6 0 -0.110366 10.433913 5.116125 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352875 8.342781 4.378978 15 6 0 -1.366035 7.118862 3.456111 16 6 0 -1.475980 7.894155 5.808422 17 6 0 -2.183958 7.277348 8.050469 18 6 0 -0.864673 7.031824 7.769172 19 6 0 2.980416 4.692540 11.260192 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115374 6.360384 10.059263 22 6 0 0.815468 5.786756 10.908717 23 6 0 2.015187 5.282243 10.387340 24 6 0 2.268717 5.360279 9.011657 25 6 0 1.328094 5.933269 8.170918 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185280 9.289558 1.978183 28 6 0 1.299770 9.720088 0.665687 29 6 0 0.335903 10.505872 0.054367 30 6 0 -0.782585 10.869134 0.796869 31 6 0 -0.895173 10.438612 2.108431 32 1 0 3.999939 11.861956 6.080468 33 1 0 0.813905 12.605647 3.508068 34 1 0 0.898238 7.980067 5.329393 35 1 0 -2.211524 8.977198 4.142403 36 1 0 -2.733956 7.069981 8.957257 37 1 0 -1.029268 6.767074 10.479600 38 1 0 0.623749 5.734246 11.974965 39 1 0 3.197123 4.969663 8.608943 40 1 0 1.518966 5.987396 7.104991 41 1 0 1.958260 8.675601 2.423279 42 1 0 0.459444 10.823627 -0.974780 43 1 0 -1.569421 11.481991 0.371143 44 1 0 -0.941493 11.084452 4.839070 45 1 0 -0.251449 10.109602 6.148625 46 1 0 -0.485085 6.498891 3.638102 47 1 0 -2.260442 6.516994 3.635712 48 1 0 -1.365585 7.427194 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441305 3.879325 5.595377 2.844135 0.000000 6 N 5.930889 5.179777 6.186009 3.081555 1.348539 7 N 7.626724 5.320059 5.638808 4.495300 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374980 9 N 9.342829 12.683481 13.136326 9.004439 10.161492 10 C 7.211357 5.838234 6.160417 4.060325 2.081009 11 C 6.590731 4.012940 5.245920 3.808217 1.344537 12 C 4.083920 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712553 3.806259 5.595064 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333736 9.519742 4.973229 5.919592 18 C 2.540648 6.346717 8.770316 4.068560 5.337432 19 C 8.183197 11.567645 12.237234 7.970464 9.162645 20 C 3.979691 7.629876 9.467409 4.744954 6.048055 21 C 4.695275 8.721842 10.824953 6.069147 7.046562 22 C 6.069271 9.946349 11.620304 6.955155 7.955158 23 C 6.759253 10.210654 11.199099 6.757363 7.996141 24 C 6.292593 9.301358 9.893370 5.599370 7.131737 25 C 4.977814 7.982403 8.956731 4.461388 6.108628 26 C 5.260832 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143243 30 C 6.922374 2.342254 3.607692 4.795954 4.705003 31 C 5.602071 1.352690 4.066142 3.684555 3.675213 32 H 7.998595 6.913355 6.802472 4.783939 3.123112 33 H 6.772237 3.405408 5.056438 4.298923 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239772 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244365 10.599566 6.036984 6.843332 37 H 4.419136 8.734501 11.356814 6.573353 7.301494 38 H 6.765953 10.809627 12.669873 7.977472 8.806284 39 H 7.118198 9.739987 9.730045 5.786182 7.456109 40 H 4.921980 7.361037 7.945253 3.610297 5.606787 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112199 43 H 7.364057 2.554662 4.507654 5.765366 5.435047 44 H 4.146942 2.310669 6.149663 3.359328 2.072148 45 H 3.494180 3.840468 6.765643 2.719343 2.043445 46 H 4.204449 4.648766 5.471440 2.622217 5.176639 47 H 3.462240 4.386563 6.570010 3.939971 5.954552 48 H 4.608824 3.468107 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441946 6.430442 0.000000 9 N 9.176001 11.265189 7.627345 0.000000 10 C 1.320821 1.357194 5.735710 9.952217 0.000000 11 C 2.201448 1.321481 5.662890 11.335469 2.085588 12 C 2.431634 3.599816 3.369516 10.035494 3.470106 13 C 3.293715 4.408997 2.965450 10.001893 4.286421 14 C 4.606333 5.891128 2.475606 10.044319 5.723872 15 C 5.734077 6.925272 3.169195 10.357339 6.776707 16 C 4.710668 6.426784 1.304369 8.888139 5.981740 17 C 6.028739 8.035901 2.305422 7.756031 7.344520 18 C 5.241278 7.365348 1.377538 6.858448 6.547148 19 C 8.243390 10.390238 6.482229 1.162473 9.104488 20 C 5.629719 7.866682 2.461138 5.389761 6.853442 21 C 6.546845 8.798539 3.730686 4.829849 7.727139 22 C 7.270012 9.520758 4.875021 3.508328 8.343030 23 C 7.189879 9.401016 5.085714 2.591209 8.169775 24 C 6.363024 8.532349 4.248310 3.508925 7.344404 25 C 5.530365 7.726363 2.867734 4.831033 6.645073 26 C 4.018419 4.363597 4.421631 11.335525 4.647807 27 C 4.390756 4.473066 5.177744 11.501339 4.770330 28 C 5.474866 5.047114 6.527005 12.814543 5.615801 29 C 6.166528 5.501613 7.202098 13.905513 6.288493 30 C 5.908074 5.408623 6.683597 13.778472 6.195517 31 C 4.902790 4.859095 5.358745 12.559741 5.424619 32 H 2.100200 2.150279 6.356481 9.657237 1.081898 33 H 3.230222 2.148906 6.155655 12.278850 3.145697 34 H 3.253206 5.037134 1.906145 8.155996 4.393940 35 H 5.082949 6.123602 3.320578 10.941044 6.138347 36 H 6.898642 8.925600 3.349417 7.712830 8.198729 37 H 6.918986 9.124550 4.072015 5.633688 8.123677 38 H 8.103347 10.334991 5.833622 3.490891 9.145141 39 H 6.619365 8.676116 4.888207 3.492345 7.480096 40 H 5.114943 7.205186 2.520744 5.645390 6.206236 41 H 4.182239 4.544548 4.920420 10.692761 4.576315 42 H 7.113806 6.226984 8.275438 14.906969 7.113149 43 H 6.704940 6.078252 7.445183 14.691915 6.964375 44 H 3.259528 3.955647 4.080148 10.965271 4.116266 45 H 2.520533 4.186045 2.760347 9.209030 3.749200 46 H 5.634722 6.959096 2.985592 9.629329 6.662572 47 H 6.634063 7.914751 3.468623 10.539988 7.738552 48 H 6.076986 6.932218 4.175831 11.318492 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206915 4.782684 4.811651 3.912250 4.669287 18 C 6.669243 4.379709 4.263927 3.667474 4.342975 19 C 10.374126 8.959121 8.918852 8.913629 9.256476 20 C 7.385880 5.359528 5.276055 4.929758 5.473957 21 C 8.379136 6.405332 6.522885 6.142226 6.763213 22 C 9.258560 7.483807 7.588479 7.339787 7.878756 23 C 9.256354 7.670944 7.620079 7.537317 7.927658 24 C 8.367407 6.824733 6.587917 6.593403 6.867905 25 C 7.389803 5.626431 5.332751 5.231840 5.558180 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723698 3.582587 2.532686 3.619728 3.661339 28 C 4.385127 4.722756 3.806953 4.766763 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628143 7.627443 33 H 1.081163 2.855968 3.585259 4.860601 5.904206 34 H 4.396466 2.661602 1.921875 2.470295 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125448 5.740519 5.870937 4.948540 5.668880 37 H 8.624950 6.561780 6.816866 6.309134 7.040352 38 H 10.098267 8.346825 8.551340 8.271065 8.857046 39 H 8.614494 7.279924 6.928140 7.069159 7.210627 40 H 6.836651 5.136324 4.614082 4.607218 4.787251 41 H 4.017975 3.823911 2.724596 3.859940 3.813281 42 H 5.519590 6.129900 5.434732 6.172667 6.057265 43 H 4.997296 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068393 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281204 6.755866 27 C 4.868284 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522813 7.897536 11.846701 8.739651 29 C 6.573670 8.983914 8.545678 12.898015 9.538873 30 C 5.869154 8.214591 7.958939 12.719734 9.088214 31 C 4.527862 6.852910 6.606899 11.480081 7.760467 32 H 6.767803 7.946076 7.060195 8.903341 7.156339 33 H 5.721308 7.616519 7.214023 11.287447 8.078930 34 H 2.423584 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603770 2.939245 37 H 4.825947 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779752 4.033554 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893309 42 H 7.638030 10.050810 9.622253 13.915461 10.609269 43 H 6.515006 8.776601 8.662072 13.615030 9.866119 44 H 3.376880 5.133308 5.001519 9.872624 6.121880 45 H 2.554099 3.920875 3.531987 8.118967 4.475602 46 H 2.763860 4.791779 4.182564 8.565562 5.078197 47 H 2.689353 4.480409 4.393029 9.430159 5.579016 48 H 3.434340 5.703707 5.399249 10.233840 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030050 9.070261 9.022088 7.912755 6.702732 27 C 8.693424 9.600044 9.352071 8.129135 7.045214 28 C 10.076185 10.982956 10.710593 9.465834 8.406502 29 C 10.839126 11.845546 11.699428 10.509326 9.368646 30 C 10.323078 11.429516 11.446310 10.350878 9.121093 31 C 8.969713 10.100054 10.178343 9.135327 7.873676 32 H 7.939390 8.388141 8.110549 7.338993 6.830671 33 H 9.098628 10.063145 10.119274 9.214192 8.156420 34 H 5.101221 5.995526 5.840262 4.722349 3.528232 35 H 6.800793 8.069982 8.397441 7.540842 6.166306 36 H 2.928296 4.248915 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244297 9.036264 8.657042 7.382037 6.399440 42 H 11.916419 12.911790 12.736759 11.526082 10.407398 43 H 11.054627 12.213266 12.313021 11.263443 10.001019 44 H 7.088703 8.245794 8.555167 7.777023 6.541171 45 H 5.419247 6.517959 6.812322 6.091326 4.901671 46 H 6.433286 7.420271 7.299575 6.144506 4.914668 47 H 6.774056 7.930389 8.086413 7.124047 5.812608 48 H 7.826014 8.928280 8.927710 7.816115 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600740 6.418595 7.181784 7.195461 33 H 3.147775 3.670820 4.079417 4.070084 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294824 8.306287 9.593964 10.024511 9.210502 37 H 8.335482 9.140090 10.509881 11.159202 10.518700 38 H 10.049676 10.625028 12.010150 12.843361 12.381223 39 H 8.134259 8.165536 9.447846 10.583806 10.567419 40 H 5.881483 6.107355 7.446184 8.457396 8.301862 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929692 4.985967 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221125 47 H 4.004045 4.723083 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462593 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025309 4.971954 0.000000 35 H 2.829409 7.117599 4.766681 3.474742 0.000000 36 H 7.850809 8.751245 8.539589 5.213683 5.205115 37 H 9.141917 8.402566 9.278388 5.631276 6.814869 38 H 11.035699 9.148365 10.905992 7.020163 8.938933 39 H 9.429365 7.385215 9.487197 5.010275 8.078600 40 H 7.113859 6.458741 7.565462 2.740217 5.624269 41 H 3.368889 5.262732 4.234569 3.170632 4.520337 42 H 3.389604 7.961769 4.837061 6.929716 6.060440 43 H 2.135748 7.984895 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677129 3.641734 2.557117 45 H 4.104363 4.598880 3.786524 2.554963 3.024758 46 H 4.246112 7.405610 6.244738 2.639683 3.062175 47 H 4.424436 8.587073 6.821993 3.871226 2.512316 48 H 3.062601 7.870496 5.725139 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305482 0.000000 38 H 4.707965 2.456687 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801824 10.083014 7.316501 5.416442 42 H 11.087516 12.242332 13.914908 11.559045 9.475991 43 H 9.723339 11.167055 13.133744 11.532202 9.223525 44 H 6.023983 7.103734 9.055147 8.290399 6.096576 45 H 4.826028 5.525834 7.338661 6.660689 4.587111 46 H 5.803186 6.868344 8.444967 6.372319 4.036974 47 H 5.371112 6.958242 8.858577 7.544022 5.157547 48 H 6.700437 8.105760 9.917398 8.081605 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490529 6.393290 6.056409 4.762142 4.403923 47 H 4.891525 6.870335 5.982149 4.904015 4.822614 48 H 3.550592 5.129143 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614399662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2370 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000030 0.000000571 0.000000186 2 9 0.000000306 0.000001065 0.000000631 3 9 -0.000000316 0.000000507 -0.000000044 4 8 -0.000000140 0.000000019 -0.000000129 5 7 0.000000520 -0.000000077 0.000000290 6 7 0.000000802 -0.000000628 0.000000453 7 7 0.000000728 -0.000000516 0.000000553 8 7 -0.000000233 0.000000034 -0.000000232 9 7 -0.000000435 -0.000002031 -0.000001094 10 6 0.000000815 -0.000000620 0.000000238 11 6 0.000000976 0.000000139 0.000000556 12 6 0.000000373 0.000000072 0.000000372 13 6 0.000000095 0.000000306 0.000000138 14 6 -0.000000152 0.000000605 0.000000186 15 6 -0.000000520 0.000000773 -0.000000086 16 6 -0.000000137 0.000000432 -0.000000048 17 6 -0.000000089 0.000000168 -0.000000036 18 6 -0.000000177 -0.000000189 0.000000047 19 6 -0.000000424 -0.000001700 -0.000000978 20 6 -0.000000199 -0.000000530 -0.000000298 21 6 -0.000000105 -0.000000720 -0.000000392 22 6 -0.000000106 -0.000001112 -0.000000577 23 6 -0.000000346 -0.000001306 -0.000000691 24 6 -0.000000468 -0.000001131 -0.000000762 25 6 -0.000000355 -0.000000765 -0.000000561 26 6 0.000000037 0.000000579 0.000000205 27 6 -0.000000148 0.000000435 0.000000056 28 6 -0.000000139 0.000000606 0.000000173 29 6 -0.000000019 0.000001004 0.000000343 30 6 0.000000130 0.000001132 0.000000524 31 6 0.000000167 0.000000891 0.000000480 32 1 0.000000853 -0.000001031 0.000000255 33 1 0.000000826 0.000000202 0.000000752 34 1 -0.000000149 -0.000000121 -0.000000126 35 1 0.000000004 0.000000855 0.000000327 36 1 0.000000003 0.000000105 0.000000043 37 1 0.000000049 -0.000000552 -0.000000201 38 1 -0.000000065 -0.000001239 -0.000000538 39 1 -0.000000588 -0.000001290 -0.000000914 40 1 -0.000000490 -0.000000599 -0.000000595 41 1 -0.000000256 0.000000164 -0.000000131 42 1 -0.000000034 0.000001142 0.000000400 43 1 0.000000240 0.000001399 0.000000718 44 1 0.000000565 0.000000423 0.000000570 45 1 0.000000462 0.000000053 0.000000396 46 1 -0.000000675 0.000000536 -0.000000300 47 1 -0.000000665 0.000000964 -0.000000127 48 1 -0.000000554 0.000000975 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000039 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= 6.82D-12 DEPred=-9.50D-12 R=-7.18D-01 Trust test=-7.18D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.05073170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.459069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976553 6.695304 2 9 0 -1.994932 10.815059 2.800229 3 9 0 2.386835 9.360419 -0.036201 4 8 0 1.081054 8.426428 4.479427 5 7 0 1.111852 11.203958 5.090588 6 7 0 2.122273 10.931488 5.941098 7 7 0 2.691539 12.622714 4.553003 8 7 0 -0.489684 7.380869 6.490436 9 7 0 3.765472 4.212455 11.970507 10 6 0 3.042655 11.807047 5.579347 11 6 0 1.468276 12.209244 4.271966 12 6 0 -0.110367 10.433904 5.116129 13 6 0 -0.055270 9.193676 4.184159 14 6 0 -1.352870 8.342772 4.378973 15 6 0 -1.366024 7.118853 3.456106 16 6 0 -1.475978 7.894146 5.808417 17 6 0 -2.183956 7.277350 8.050468 18 6 0 -0.864672 7.031821 7.769170 19 6 0 2.980409 4.692533 11.260194 20 6 0 0.122898 6.437259 8.679396 21 6 0 -0.115354 6.360428 10.059268 22 6 0 0.815486 5.786799 10.908724 23 6 0 2.015183 5.282238 10.387341 24 6 0 2.268692 5.360226 9.011652 25 6 0 1.328072 5.933219 8.170911 26 6 0 0.068885 9.646685 2.734786 27 6 0 1.185287 9.289563 1.978185 28 6 0 1.299779 9.720099 0.665692 29 6 0 0.335911 10.505883 0.054373 30 6 0 -0.782580 10.869139 0.796873 31 6 0 -0.895169 10.438612 2.108434 32 1 0 3.999938 11.861972 6.080440 33 1 0 0.813858 12.605675 3.508099 34 1 0 0.898242 7.980060 5.329390 35 1 0 -2.211521 8.977186 4.142396 36 1 0 -2.733953 7.069985 8.957256 37 1 0 -1.029229 6.767159 10.479607 38 1 0 0.623784 5.734327 11.974976 39 1 0 3.197081 4.969573 8.608934 40 1 0 1.518928 5.987311 7.104979 41 1 0 1.958267 8.675607 2.423281 42 1 0 0.459453 10.823642 -0.974773 43 1 0 -1.569417 11.481995 0.371149 44 1 0 -0.941500 11.084437 4.839079 45 1 0 -0.251443 10.109589 6.148629 46 1 0 -0.485073 6.498883 3.638100 47 1 0 -2.260430 6.516984 3.635703 48 1 0 -1.365570 7.427186 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916171 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441297 3.879316 5.595371 2.844142 0.000000 6 N 5.930893 5.179768 6.185980 3.081550 1.348539 7 N 7.626714 5.320041 5.638812 4.495319 2.190268 8 N 2.553706 5.260899 7.402025 2.757638 4.374986 9 N 9.342828 12.683479 13.136332 9.004440 10.161501 10 C 7.211357 5.838220 6.160395 4.060331 2.081009 11 C 6.590716 4.012925 5.245937 3.808239 1.344537 12 C 4.083908 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712560 3.806263 5.595068 2.957216 5.049702 16 C 1.734644 4.224955 7.157572 2.930520 4.262277 17 C 1.713058 6.333729 9.519743 4.973228 5.919585 18 C 2.540648 6.346712 8.770318 4.068560 5.337432 19 C 8.183196 11.567643 12.237240 7.970466 9.162653 20 C 3.979691 7.629872 9.467412 4.744954 6.048057 21 C 4.695276 8.721823 10.824943 6.069132 7.046531 22 C 6.069272 9.946333 11.620296 6.955143 7.955134 23 C 6.759252 10.210652 11.199103 6.757364 7.996148 24 C 6.292591 9.301369 9.893389 5.599387 7.131776 25 C 4.977812 7.982415 8.956750 4.461408 6.108669 26 C 5.260829 2.372493 3.623977 2.357390 3.010429 27 C 6.418391 3.621696 2.346591 2.648033 3.654771 28 C 7.588152 4.075574 1.343024 4.033113 4.670852 29 C 7.835307 3.614989 2.350868 4.945754 5.143234 30 C 6.922370 2.342254 3.607692 4.795954 4.704993 31 C 5.602065 1.352690 4.066142 3.684555 3.675204 32 H 7.998601 6.913341 6.802438 4.783941 3.123112 33 H 6.772213 3.405391 5.056481 4.298951 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239781 35 H 2.843509 2.286067 6.225144 3.355290 4.111251 36 H 2.447741 7.244358 10.599567 6.036983 6.843323 37 H 4.419138 8.734468 11.356792 6.573327 7.301435 38 H 6.765955 10.809603 12.669857 7.977453 8.806241 39 H 7.118196 9.740008 9.730076 5.786211 7.456172 40 H 4.921975 7.361062 7.945286 3.610339 5.606861 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112190 43 H 7.364051 2.554662 4.507654 5.765366 5.435036 44 H 4.146920 2.310670 6.149667 3.359328 2.072148 45 H 3.494173 3.840472 6.765640 2.719341 2.043446 46 H 4.204455 4.648771 5.471447 2.622215 5.176642 47 H 3.462251 4.386565 6.570014 3.939970 5.954554 48 H 4.608831 3.468113 4.877590 3.358012 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441958 6.430456 0.000000 9 N 9.176017 11.265219 7.627344 0.000000 10 C 1.320821 1.357194 5.735726 9.952247 0.000000 11 C 2.201448 1.321481 5.662899 11.335488 2.085588 12 C 2.431635 3.599816 3.369514 10.035490 3.470107 13 C 3.293709 4.409003 2.965450 10.001892 4.286420 14 C 4.606333 5.891131 2.475606 10.044319 5.723874 15 C 5.734073 6.925279 3.169193 10.357337 6.776707 16 C 4.710676 6.426789 1.304369 8.888138 5.981748 17 C 6.028746 8.035896 2.305422 7.756029 7.344525 18 C 5.241287 7.365354 1.377538 6.858447 6.547160 19 C 8.243406 10.390266 6.482229 1.162473 9.104516 20 C 5.629731 7.866694 2.461138 5.389760 6.853459 21 C 6.546823 8.798512 3.730681 4.829849 7.727119 22 C 7.269995 9.520740 4.875018 3.508327 8.343017 23 C 7.189894 9.401040 5.085713 2.591209 8.169801 24 C 6.363073 8.532413 4.248313 3.508925 7.344470 25 C 5.530417 7.726425 2.867739 4.831033 6.645138 26 C 4.018403 4.363597 4.421632 11.335526 4.647795 27 C 4.390733 4.473072 5.177746 11.501343 4.770315 28 C 5.474840 5.047114 6.527007 12.814547 5.615779 29 C 6.166503 5.501602 7.202099 13.905516 6.288468 30 C 5.908054 5.408607 6.683597 13.778473 6.195494 31 C 4.902774 4.859083 5.358745 12.559741 5.424602 32 H 2.100200 2.150279 6.356500 9.657276 1.081898 33 H 3.230222 2.148906 6.155661 12.278865 3.145697 34 H 3.253209 5.037155 1.906147 8.155997 4.393952 35 H 5.082951 6.123599 3.320578 10.941043 6.138346 36 H 6.898648 8.925592 3.349417 7.712826 8.198733 37 H 6.918936 9.124488 4.072007 5.633689 8.123624 38 H 8.103311 10.334949 5.833618 3.490891 9.145105 39 H 6.619440 8.676215 4.888212 3.492344 7.480193 40 H 5.115030 7.205288 2.520752 5.645391 6.206337 41 H 4.182216 4.544563 4.920423 10.692766 4.576305 42 H 7.113780 6.226971 8.275439 14.906972 7.113122 43 H 6.704921 6.078230 7.445182 14.691915 6.964351 44 H 3.259531 3.955642 4.080139 10.965263 4.116266 45 H 2.520539 4.186044 2.760344 9.209021 3.749204 46 H 5.634717 6.959110 2.985588 9.629325 6.662575 47 H 6.634062 7.914757 3.468622 10.539986 7.738555 48 H 6.076976 6.932222 4.175829 11.318488 6.976716 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379727 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883108 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206903 4.782671 4.811647 3.912250 4.669292 18 C 6.669242 4.379700 4.263924 3.667474 4.342977 19 C 10.374142 8.959117 8.918851 8.913628 9.256473 20 C 7.385884 5.359520 5.276052 4.929757 5.473958 21 C 8.379105 6.405299 6.522868 6.142221 6.763219 22 C 9.258536 7.483779 7.588465 7.339783 7.878760 23 C 9.256367 7.670939 7.620078 7.537316 7.927656 24 C 8.367457 6.824751 6.587930 6.593406 6.867898 25 C 7.389853 5.626452 5.332767 5.231844 5.558171 26 C 3.299686 2.514486 1.523586 2.534744 2.994862 27 C 3.723714 3.582587 2.532686 3.619729 3.661342 28 C 4.385139 4.722756 3.806953 4.766763 4.653966 29 C 4.687406 5.081901 4.350867 5.121836 5.093167 30 C 4.351839 4.392866 3.848359 4.420317 4.634283 31 C 3.660857 3.108402 2.562017 3.123681 3.613686 32 H 3.130573 4.456892 5.211564 6.628145 7.627441 33 H 1.081163 2.855967 3.585273 4.860605 5.904220 34 H 4.396485 2.661602 1.921875 2.470295 3.062315 35 H 4.899376 2.735878 2.167493 1.093495 2.153894 36 H 8.125432 5.740506 5.870933 4.948540 5.668886 37 H 8.624885 6.561724 6.816835 6.309123 7.040361 38 H 10.098222 8.346783 8.551318 8.271059 8.857053 39 H 8.614574 7.279960 6.928164 7.069165 7.210615 40 H 6.836738 5.136372 4.614116 4.607226 4.787234 41 H 4.017999 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172668 6.057270 43 H 4.997283 5.073673 4.697669 5.095515 5.347461 44 H 2.719159 1.091206 2.188447 2.810276 4.221219 45 H 3.299675 1.091393 2.176355 2.732483 4.175700 46 H 6.068408 4.220114 2.782951 2.168384 1.092501 47 H 6.834464 4.707090 3.511156 2.170166 1.092915 48 H 5.862936 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897537 11.846705 8.739653 29 C 6.573670 8.983913 8.545677 12.898017 9.538873 30 C 5.869153 8.214587 7.958936 12.719734 9.088213 31 C 4.527860 6.852905 6.606896 11.480080 7.760465 32 H 6.767813 7.946088 7.060212 8.903379 7.156362 33 H 5.721305 7.616499 7.214017 11.287460 8.078929 34 H 2.423586 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939243 37 H 4.825940 2.737592 2.728296 4.581548 2.162636 38 H 6.862963 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881605 4.632052 2.674487 3.407296 40 H 3.779755 4.033546 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638030 10.050809 9.622253 13.915464 10.609269 43 H 6.515005 8.776596 8.662069 13.615030 9.866117 44 H 3.376869 5.133286 5.001503 9.872615 6.121866 45 H 2.554098 3.920863 3.531976 8.118957 4.475591 46 H 2.763860 4.791784 4.182565 8.565558 5.078197 47 H 2.689354 4.480419 4.393034 9.430158 5.579019 48 H 3.434340 5.703712 5.399250 10.233836 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030035 9.070248 9.022088 7.912770 6.702748 27 C 8.693411 9.600033 9.352074 8.129152 7.045232 28 C 10.076173 10.982945 10.710596 9.465851 8.406520 29 C 10.839113 11.845534 11.699430 10.509342 9.368662 30 C 10.323062 11.429502 11.446310 10.350892 9.121107 31 C 8.969696 10.100040 10.178341 9.135340 7.873690 32 H 7.939376 8.388134 8.110583 7.339068 6.830743 33 H 9.098591 10.063117 10.119283 9.214237 8.156464 34 H 5.101208 5.995516 5.840263 4.722363 3.528251 35 H 6.800787 8.069977 8.397440 7.540846 6.166311 36 H 2.928303 4.248918 5.272141 5.287030 4.290760 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244286 9.036255 8.657046 7.382055 6.399460 42 H 11.916406 12.911779 12.736761 11.526098 10.407414 43 H 11.054610 12.213252 12.313020 11.263456 10.001033 44 H 7.088663 8.245760 8.555156 7.777036 6.541185 45 H 5.419208 6.517925 6.812311 6.091340 4.901689 46 H 6.433293 7.420275 7.299572 6.144495 4.914656 47 H 6.774072 7.930401 8.086413 7.124034 5.812594 48 H 7.826017 8.928282 8.927708 7.816108 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617301 5.600718 6.418564 7.181751 7.195434 33 H 3.147797 3.670857 4.079454 4.070108 3.593733 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762217 4.039764 4.996861 5.053539 4.100473 36 H 7.294821 8.306287 9.593963 10.024510 9.210498 37 H 8.335453 9.140065 10.509856 11.159175 10.518670 38 H 10.049655 10.625009 12.010131 12.843341 12.381201 39 H 8.134285 8.165566 9.447875 10.583834 10.567444 40 H 5.881516 6.107389 7.446217 8.457427 8.301891 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741543 3.991179 4.929696 4.985972 4.051054 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321370 3.651482 4.732562 5.438122 5.221132 47 H 4.004046 4.723085 5.635246 5.956361 5.402245 48 H 2.662852 3.187453 3.923817 4.232240 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462573 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025320 4.971976 0.000000 35 H 2.829408 7.117599 4.766674 3.474743 0.000000 36 H 7.850805 8.751257 8.539564 5.213683 5.205116 37 H 9.141886 8.402518 9.278318 5.631253 6.814857 38 H 11.035677 9.148334 10.905942 7.020147 8.938926 39 H 9.429390 7.385325 9.487272 5.010299 8.078607 40 H 7.113888 6.458849 7.565541 2.740258 5.624278 41 H 3.368889 5.262713 4.234612 3.170632 4.520336 42 H 3.389604 7.961732 4.837084 6.929716 6.060439 43 H 2.135748 7.984867 4.096720 6.552637 4.572600 44 H 2.806360 5.153964 2.677117 3.641732 2.557113 45 H 4.104365 4.598885 3.786518 2.554960 3.024766 46 H 4.246118 7.405611 6.244760 2.639679 3.062176 47 H 4.424438 8.587074 6.822001 3.871224 2.512315 48 H 3.062607 7.870487 5.725155 3.737167 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305502 0.000000 38 H 4.707973 2.456689 0.000000 39 H 6.301604 4.959075 4.305455 0.000000 40 H 4.763413 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801801 10.082998 7.316532 5.416480 42 H 11.087515 12.242306 13.914889 11.559073 9.476021 43 H 9.723334 11.167024 13.133721 11.532226 9.223551 44 H 6.023960 7.103671 9.055099 8.290429 6.096614 45 H 4.826016 5.525772 7.338614 6.660719 4.587155 46 H 5.803192 6.868354 8.444975 6.372302 4.036951 47 H 5.371123 6.958266 8.858596 7.544000 5.157517 48 H 6.700443 8.105766 9.917403 8.081595 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477409 5.985947 4.529319 0.000000 45 H 4.562603 7.194310 6.082749 1.772408 0.000000 46 H 3.490534 6.393298 6.056416 4.762140 4.403922 47 H 4.891527 6.870339 5.982153 4.904010 4.822617 48 H 3.550590 5.129149 4.542117 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775035 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613175722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000029 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3145 1517. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000000 0.000000559 0.000000273 2 9 0.000000329 0.000001035 0.000000638 3 9 -0.000000299 0.000000488 -0.000000041 4 8 -0.000000063 -0.000000037 -0.000000110 5 7 0.000000642 -0.000000275 0.000000511 6 7 0.000000481 -0.000000377 0.000000224 7 7 0.000001162 -0.000000410 0.000000548 8 7 -0.000000083 0.000000007 -0.000000122 9 7 -0.000000464 -0.000002024 -0.000001127 10 6 0.000000804 -0.000000682 0.000000301 11 6 0.000000650 -0.000000149 0.000000622 12 6 0.000000525 0.000000244 0.000000368 13 6 -0.000000007 0.000000374 0.000000194 14 6 -0.000000121 0.000000550 0.000000076 15 6 -0.000000562 0.000000816 -0.000000094 16 6 -0.000000182 0.000000369 0.000000169 17 6 -0.000000094 0.000000172 0.000000006 18 6 -0.000000169 -0.000000087 -0.000000268 19 6 -0.000000411 -0.000001673 -0.000000948 20 6 -0.000000200 -0.000000538 -0.000000450 21 6 -0.000000118 -0.000000736 -0.000000271 22 6 -0.000000164 -0.000001134 -0.000000545 23 6 -0.000000274 -0.000001349 -0.000000750 24 6 -0.000000438 -0.000001101 -0.000000698 25 6 -0.000000369 -0.000000712 -0.000000601 26 6 0.000000004 0.000000541 0.000000243 27 6 -0.000000110 0.000000403 0.000000057 28 6 -0.000000207 0.000000687 0.000000075 29 6 -0.000000001 0.000000958 0.000000378 30 6 0.000000159 0.000001107 0.000000553 31 6 0.000000109 0.000000952 0.000000431 32 1 0.000000876 -0.000001007 0.000000272 33 1 0.000000791 0.000000283 0.000000633 34 1 -0.000000163 -0.000000124 -0.000000119 35 1 -0.000000014 0.000000892 0.000000312 36 1 -0.000000059 0.000000117 0.000000005 37 1 0.000000023 -0.000000612 -0.000000188 38 1 -0.000000098 -0.000001273 -0.000000540 39 1 -0.000000571 -0.000001254 -0.000000930 40 1 -0.000000449 -0.000000580 -0.000000558 41 1 -0.000000248 0.000000150 -0.000000108 42 1 -0.000000045 0.000001141 0.000000418 43 1 0.000000252 0.000001391 0.000000716 44 1 0.000000579 0.000000435 0.000000610 45 1 0.000000452 -0.000000005 0.000000301 46 1 -0.000000651 0.000000534 -0.000000284 47 1 -0.000000655 0.000000969 -0.000000124 48 1 -0.000000553 0.000000967 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000044 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= 3.64D-12 DEPred=-1.46D-11 R=-2.49D-01 Trust test=-2.49D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.46750806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.237124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976552 6.695307 2 9 0 -1.994934 10.815065 2.800227 3 9 0 2.386821 9.360400 -0.036207 4 8 0 1.081048 8.426432 4.479428 5 7 0 1.111862 11.203955 5.090588 6 7 0 2.122266 10.931489 5.941120 7 7 0 2.691578 12.622676 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765484 4.212470 11.970504 10 6 0 3.042666 11.807027 5.579364 11 6 0 1.468314 12.209217 4.271949 12 6 0 -0.110366 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352876 8.342783 4.378979 15 6 0 -1.366039 7.118864 3.456112 16 6 0 -1.475981 7.894156 5.808423 17 6 0 -2.183960 7.277346 8.050469 18 6 0 -0.864674 7.031824 7.769172 19 6 0 2.980418 4.692545 11.260192 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115380 6.360373 10.059261 22 6 0 0.815463 5.786746 10.908716 23 6 0 2.015189 5.282247 10.387340 24 6 0 2.268723 5.360294 9.011659 25 6 0 1.328100 5.933283 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289557 1.978182 28 6 0 1.299768 9.720087 0.665687 29 6 0 0.335902 10.505872 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895174 10.438613 2.108431 32 1 0 3.999942 11.861949 6.080471 33 1 0 0.813914 12.605641 3.508063 34 1 0 0.898236 7.980068 5.329393 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733958 7.069978 8.957256 37 1 0 -1.029279 6.767052 10.479598 38 1 0 0.623740 5.734227 11.974962 39 1 0 3.197134 4.969688 8.608946 40 1 0 1.518976 5.987418 7.104994 41 1 0 1.958257 8.675599 2.423279 42 1 0 0.459443 10.823626 -0.974780 43 1 0 -1.569422 11.481991 0.371143 44 1 0 -0.941490 11.084454 4.839069 45 1 0 -0.251449 10.109603 6.148625 46 1 0 -0.485088 6.498893 3.638102 47 1 0 -2.260445 6.516997 3.635714 48 1 0 -1.365589 7.427196 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441308 3.879327 5.595377 2.844134 0.000000 6 N 5.930890 5.179779 6.186013 3.081557 1.348539 7 N 7.626728 5.320062 5.638804 4.495295 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683480 13.136324 9.004437 10.161487 10 C 7.211359 5.838237 6.160419 4.060323 2.081009 11 C 6.590735 4.012943 5.245916 3.808213 1.344537 12 C 4.083923 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712552 3.806258 5.595064 2.957219 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973229 5.919594 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237233 7.970463 9.162640 20 C 3.979691 7.629876 9.467409 4.744953 6.048054 21 C 4.695275 8.721846 10.824956 6.069150 7.046568 22 C 6.069271 9.946352 11.620306 6.955158 7.955163 23 C 6.759254 10.210654 11.199098 6.757362 7.996137 24 C 6.292594 9.301355 9.893366 5.599365 7.131725 25 C 4.977815 7.982399 8.956727 4.461383 6.108616 26 C 5.260833 2.372492 3.623977 2.357390 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602072 1.352690 4.066142 3.684556 3.675214 32 H 7.998596 6.913358 6.802475 4.783938 3.123112 33 H 6.772243 3.405411 5.056429 4.298918 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036985 6.843334 37 H 4.419135 8.734509 11.356820 6.573360 7.301508 38 H 6.765952 10.809632 12.669877 7.977476 8.806293 39 H 7.118199 9.739980 9.730037 5.786174 7.456090 40 H 4.921981 7.361030 7.945245 3.610286 5.606766 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364058 2.554662 4.507654 5.765366 5.435048 44 H 4.146947 2.310669 6.149662 3.359328 2.072149 45 H 3.494183 3.840467 6.765643 2.719344 2.043445 46 H 4.204448 4.648765 5.471438 2.622217 5.176638 47 H 3.462237 4.386562 6.570010 3.939971 5.954552 48 H 4.608823 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430438 0.000000 9 N 9.175993 11.265179 7.627345 0.000000 10 C 1.320821 1.357194 5.735707 9.952207 0.000000 11 C 2.201448 1.321481 5.662887 11.335462 2.085588 12 C 2.431634 3.599816 3.369516 10.035492 3.470106 13 C 3.293717 4.408995 2.965450 10.001891 4.286421 14 C 4.606333 5.891127 2.475606 10.044319 5.723871 15 C 5.734078 6.925269 3.169196 10.357341 6.776706 16 C 4.710667 6.426783 1.304369 8.888139 5.981739 17 C 6.028740 8.035903 2.305422 7.756031 7.344521 18 C 5.241276 7.365347 1.377538 6.858448 6.547146 19 C 8.243383 10.390229 6.482229 1.162473 9.104478 20 C 5.629716 7.866678 2.461138 5.389761 6.853438 21 C 6.546851 8.798546 3.730687 4.829848 7.727145 22 C 7.270016 9.520762 4.875021 3.508328 8.343033 23 C 7.189873 9.401009 5.085714 2.591209 8.169767 24 C 6.363009 8.532331 4.248310 3.508925 7.344386 25 C 5.530350 7.726346 2.867733 4.831033 6.645056 26 C 4.018422 4.363596 4.421631 11.335524 4.647808 27 C 4.390760 4.473063 5.177743 11.501338 4.770331 28 C 5.474870 5.047112 6.527005 12.814542 5.615802 29 C 6.166532 5.501613 7.202098 13.905512 6.288495 30 C 5.908078 5.408625 6.683597 13.778471 6.195519 31 C 4.902793 4.859097 5.358745 12.559739 5.424621 32 H 2.100200 2.150279 6.356477 9.657225 1.081898 33 H 3.230222 2.148906 6.155653 12.278843 3.145697 34 H 3.253205 5.037129 1.906144 8.155995 4.393936 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898642 8.925604 3.349417 7.712831 8.198730 37 H 6.919000 9.124566 4.072017 5.633688 8.123692 38 H 8.103355 10.335001 5.833623 3.490891 9.145150 39 H 6.619343 8.676089 4.888206 3.492345 7.480068 40 H 5.114919 7.205160 2.520742 5.645390 6.206208 41 H 4.182242 4.544543 4.920420 10.692759 4.576315 42 H 7.113810 6.226984 8.275437 14.906967 7.113152 43 H 6.704943 6.078255 7.445182 14.691914 6.964379 44 H 3.259528 3.955648 4.080148 10.965270 4.116267 45 H 2.520532 4.186045 2.760347 9.209028 3.749200 46 H 5.634723 6.959092 2.985593 9.629331 6.662570 47 H 6.634064 7.914749 3.468624 10.539990 7.738551 48 H 6.076988 6.932216 4.175832 11.318493 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206918 4.782687 4.811652 3.912250 4.669285 18 C 6.669243 4.379710 4.263927 3.667474 4.342975 19 C 10.374119 8.959120 8.918851 8.913629 9.256477 20 C 7.385878 5.359528 5.276055 4.929758 5.473958 21 C 8.379144 6.405339 6.522889 6.142228 6.763212 22 C 9.258565 7.483812 7.588482 7.339788 7.878756 23 C 9.256349 7.670943 7.620078 7.537317 7.927659 24 C 8.367392 6.824725 6.587912 6.593402 6.867908 25 C 7.389789 5.626423 5.332746 5.231839 5.558182 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351845 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627442 33 H 1.081163 2.855968 3.585256 4.860600 5.904203 34 H 4.396462 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125452 5.740522 5.870938 4.948539 5.668878 37 H 8.624966 6.561793 6.816874 6.309136 7.040350 38 H 10.098277 8.346833 8.551345 8.271066 8.857045 39 H 8.614472 7.279912 6.928132 7.069157 7.210630 40 H 6.836629 5.136310 4.614073 4.607216 4.787255 41 H 4.017970 3.823910 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281203 6.755866 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538872 30 C 5.869154 8.214591 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767801 7.946076 7.060192 8.903330 7.156333 33 H 5.721308 7.616524 7.214024 11.287441 8.078929 34 H 2.423584 4.171092 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609268 43 H 6.515006 8.776602 8.662072 13.615029 9.866119 44 H 3.376882 5.133312 5.001521 9.872623 6.121881 45 H 2.554099 3.920879 3.531988 8.118965 4.475603 46 H 2.763860 4.791778 4.182565 8.565564 5.078198 47 H 2.689352 4.480406 4.393029 9.430161 5.579016 48 H 3.434340 5.703706 5.399249 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030054 9.070263 9.022087 7.912751 6.702728 27 C 8.693427 9.600046 9.352071 8.129130 7.045209 28 C 10.076188 10.982958 10.710592 9.465829 8.406498 29 C 10.839130 11.845549 11.699427 10.509322 9.368642 30 C 10.323082 11.429519 11.446310 10.350874 9.121088 31 C 8.969717 10.100057 10.178342 9.135323 7.873672 32 H 7.939395 8.388143 8.110539 7.338972 6.830652 33 H 9.098635 10.063151 10.119270 9.214179 8.156408 34 H 5.101224 5.995528 5.840261 4.722344 3.528227 35 H 6.800795 8.069983 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036266 8.657041 7.382032 6.399435 42 H 11.916423 12.911793 12.736758 11.526078 10.407394 43 H 11.054631 12.213269 12.313020 11.263439 10.001015 44 H 7.088710 8.245800 8.555167 7.777017 6.541165 45 H 5.419255 6.517965 6.812321 6.091319 4.901663 46 H 6.433286 7.420270 7.299577 6.144510 4.914672 47 H 6.774053 7.930387 8.086415 7.124051 5.812612 48 H 7.826014 8.928280 8.927712 7.816117 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181787 7.195465 33 H 3.147771 3.670812 4.079409 4.070079 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335489 9.140097 10.509887 11.159208 10.518707 38 H 10.049681 10.625032 12.010154 12.843365 12.381228 39 H 8.134252 8.165528 9.447838 10.583799 10.567411 40 H 5.881475 6.107346 7.446176 8.457389 8.301854 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187452 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025306 4.971949 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751246 8.539594 5.213683 5.205115 37 H 9.141924 8.402580 9.278404 5.631282 6.814872 38 H 11.035704 9.148374 10.906002 7.020167 8.938935 39 H 9.429358 7.385184 9.487176 5.010268 8.078597 40 H 7.113852 6.458711 7.565441 2.740206 5.624266 41 H 3.368889 5.262733 4.234561 3.170632 4.520337 42 H 3.389604 7.961773 4.837056 6.929716 6.060440 43 H 2.135748 7.984899 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024757 46 H 4.246111 7.405609 6.244733 2.639684 3.062175 47 H 4.424435 8.587072 6.821991 3.871227 2.512316 48 H 3.062601 7.870496 5.725135 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305477 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801830 10.083019 7.316493 5.416432 42 H 11.087517 12.242339 13.914913 11.559037 9.475983 43 H 9.723340 11.167062 13.133749 11.532196 9.223518 44 H 6.023988 7.103748 9.055156 8.290388 6.096564 45 H 4.826032 5.525848 7.338670 6.660677 4.587097 46 H 5.803185 6.868342 8.444966 6.372324 4.036981 47 H 5.371109 6.958236 8.858573 7.544028 5.157555 48 H 6.700435 8.105759 9.917398 8.081608 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490528 6.393288 6.056408 4.762142 4.403923 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615436458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000034 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3459 3384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000139 0.000000643 0.000000122 2 9 0.000000293 0.000001079 0.000000633 3 9 -0.000000322 0.000000512 -0.000000038 4 8 -0.000000186 0.000000037 -0.000000059 5 7 0.000000736 0.000000129 0.000000297 6 7 0.000000742 -0.000000690 0.000000261 7 7 0.000000624 -0.000000320 0.000000405 8 7 -0.000000317 -0.000000030 0.000000032 9 7 -0.000000452 -0.000002016 -0.000001105 10 6 0.000000836 -0.000000812 0.000000523 11 6 0.000000807 -0.000000055 0.000000507 12 6 0.000000365 0.000000131 0.000000425 13 6 0.000000117 0.000000284 0.000000112 14 6 -0.000000160 0.000000695 0.000000135 15 6 -0.000000499 0.000000734 -0.000000105 16 6 -0.000000013 0.000000367 -0.000000058 17 6 0.000000091 0.000000089 0.000000005 18 6 -0.000000049 -0.000000181 -0.000000088 19 6 -0.000000128 -0.000001896 -0.000000715 20 6 -0.000000259 -0.000000513 -0.000000275 21 6 -0.000000089 -0.000000686 -0.000000586 22 6 -0.000000339 -0.000000998 -0.000000478 23 6 -0.000000479 -0.000001217 -0.000000821 24 6 -0.000000443 -0.000001122 -0.000001049 25 6 -0.000000508 -0.000000723 -0.000000503 26 6 0.000000040 0.000000582 0.000000209 27 6 -0.000000181 0.000000456 0.000000068 28 6 -0.000000093 0.000000571 0.000000201 29 6 -0.000000046 0.000001017 0.000000338 30 6 0.000000111 0.000001145 0.000000505 31 6 0.000000219 0.000000856 0.000000513 32 1 0.000000918 -0.000001002 0.000000269 33 1 0.000000879 0.000000186 0.000000794 34 1 -0.000000132 -0.000000102 -0.000000196 35 1 -0.000000024 0.000000838 0.000000329 36 1 0.000000001 0.000000118 0.000000040 37 1 0.000000083 -0.000000548 -0.000000188 38 1 -0.000000027 -0.000001247 -0.000000486 39 1 -0.000000548 -0.000001328 -0.000000889 40 1 -0.000000483 -0.000000618 -0.000000558 41 1 -0.000000249 0.000000164 -0.000000147 42 1 -0.000000032 0.000001144 0.000000393 43 1 0.000000243 0.000001398 0.000000719 44 1 0.000000562 0.000000406 0.000000557 45 1 0.000000449 0.000000038 0.000000384 46 1 -0.000000685 0.000000533 -0.000000298 47 1 -0.000000678 0.000000967 -0.000000117 48 1 -0.000000557 0.000000983 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000070 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= 8.19D-12 DEPred=-2.24D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-9.52622783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Quartic linear search produced a step of -0.57255. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 -0.00000 0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 -0.00000 0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 0.00000 -0.00000 2.49724 R13 2.46490 0.00000 -0.00000 0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 -0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 -0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 -0.00000 0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 0.00000 2.95533 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 -0.00000 0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 0.00000 -0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61843 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 -0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 -0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 0.00000 2.11181 A5 2.25689 -0.00000 -0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 -0.00000 0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 -0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 -0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 -0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 -0.00000 0.00000 1.91710 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 -0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 -0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90311 -0.00000 -0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 -0.00000 0.00000 1.92397 A34 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 -0.00000 0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 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-0.00000 2.09374 A58 2.09510 0.00000 -0.00000 0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 0.00000 2.09434 A60 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A66 2.10018 -0.00000 -0.00000 0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 0.00000 2.14030 A68 2.04261 0.00000 -0.00000 0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 -0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 -0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 -0.00000 0.00000 2.06981 A73 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 -0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 -0.00000 0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 0.00000 2.11985 A78 2.08260 -0.00000 -0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 -0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 -0.00000 0.00000 2.08273 A82 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 -0.00000 0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 -0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 -0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 -0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 -0.00000 0.00000 -0.00000 -0.00334 D11 -3.13413 0.00000 -0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 -0.00000 -0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 -0.00000 -0.00000 -0.00000 -0.00000 0.04392 D14 -1.56102 0.00000 0.00001 -0.00000 0.00001 -1.56101 D15 2.57658 0.00000 0.00001 -0.00000 0.00001 2.57659 D16 0.53644 0.00000 0.00001 -0.00000 0.00001 0.53645 D17 1.54051 0.00000 0.00001 -0.00000 0.00001 1.54052 D18 -0.60507 0.00000 0.00001 -0.00000 0.00001 -0.60506 D19 -2.64521 0.00000 0.00001 -0.00000 0.00001 -2.64520 D20 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 -0.00000 0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 -0.00000 0.00000 0.00257 D25 3.13288 -0.00000 -0.00000 0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 -0.00000 0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 -0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 0.00000 0.00000 -0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D30 0.92729 0.00000 0.00001 -0.00000 0.00001 0.92729 D31 3.04347 0.00000 0.00001 -0.00000 0.00001 3.04347 D32 -1.12614 0.00000 0.00001 -0.00000 0.00001 -1.12613 D33 3.05566 0.00000 0.00001 -0.00000 0.00000 3.05567 D34 -1.11134 0.00000 0.00001 -0.00000 0.00000 -1.11134 D35 1.00224 0.00000 0.00001 -0.00000 0.00000 1.00224 D36 -1.13918 0.00000 0.00001 -0.00000 0.00000 -1.13918 D37 0.97700 -0.00000 0.00001 -0.00000 0.00000 0.97700 D38 3.09058 0.00000 0.00001 -0.00000 0.00000 3.09058 D39 -1.05419 -0.00000 0.00000 -0.00000 0.00000 -1.05418 D40 1.07412 0.00000 0.00000 -0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 -0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 -0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 -0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 -0.00000 0.00000 1.02811 D45 1.01243 0.00000 0.00000 -0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 -0.00000 0.00000 3.14074 D47 -1.07807 0.00000 0.00000 -0.00000 0.00000 -1.07807 D48 -0.01194 0.00000 -0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 0.00000 -0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 -0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 -0.00000 -0.00000 -0.00000 -0.00000 -2.11155 D53 1.04537 -0.00000 -0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 -0.00000 0.00000 1.00726 D55 3.10225 -0.00000 0.00000 -0.00000 0.00000 3.10225 D56 -1.09027 -0.00000 0.00000 -0.00000 0.00000 -1.09027 D57 -1.13042 0.00000 0.00000 -0.00000 0.00000 -1.13042 D58 0.96457 0.00000 0.00000 -0.00000 0.00000 0.96457 D59 3.05524 0.00000 0.00000 -0.00000 0.00000 3.05524 D60 3.08693 0.00000 0.00000 0.00000 0.00000 3.08693 D61 -1.10126 0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36322 -0.00000 -0.00001 -0.00000 -0.00001 2.36321 D64 -0.80572 -0.00000 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-0.00000 0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 -0.00000 0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 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=-2.896857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976553 6.695305 2 9 0 -1.994933 10.815061 2.800227 3 9 0 2.386829 9.360412 -0.036204 4 8 0 1.081051 8.426430 4.479428 5 7 0 1.111856 11.203957 5.090588 6 7 0 2.122269 10.931489 5.941109 7 7 0 2.691556 12.622697 4.553002 8 7 0 -0.489685 7.380874 6.490438 9 7 0 3.765478 4.212461 11.970505 10 6 0 3.042659 11.807038 5.579357 11 6 0 1.468293 12.209232 4.271959 12 6 0 -0.110367 10.433909 5.116127 13 6 0 -0.055272 9.193679 4.184159 14 6 0 -1.352873 8.342777 4.378975 15 6 0 -1.366030 7.118858 3.456109 16 6 0 -1.475979 7.894150 5.808420 17 6 0 -2.183957 7.277348 8.050468 18 6 0 -0.864673 7.031823 7.769171 19 6 0 2.980413 4.692538 11.260193 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115364 6.360406 10.059265 22 6 0 0.815477 5.786777 10.908720 23 6 0 2.015185 5.282242 10.387340 24 6 0 2.268705 5.360254 9.011655 25 6 0 1.328084 5.933246 8.170914 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299774 9.720094 0.665690 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999939 11.861962 6.080457 33 1 0 0.813884 12.605659 3.508082 34 1 0 0.898240 7.980064 5.329391 35 1 0 -2.211523 8.977192 4.142400 36 1 0 -2.733955 7.069982 8.957256 37 1 0 -1.029249 6.767115 10.479603 38 1 0 0.623766 5.734286 11.974970 39 1 0 3.197103 4.969621 8.608939 40 1 0 1.518948 5.987356 7.104985 41 1 0 1.958263 8.675604 2.423280 42 1 0 0.459448 10.823635 -0.974776 43 1 0 -1.569419 11.481993 0.371146 44 1 0 -0.941496 11.084445 4.839074 45 1 0 -0.251447 10.109595 6.148627 46 1 0 -0.485080 6.498887 3.638101 47 1 0 -2.260436 6.516989 3.635708 48 1 0 -1.365578 7.427190 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441302 3.879322 5.595374 2.844138 0.000000 6 N 5.930891 5.179773 6.185996 3.081553 1.348539 7 N 7.626720 5.320052 5.638809 4.495308 2.190268 8 N 2.553705 5.260900 7.402024 2.757637 4.374982 9 N 9.342828 12.683480 13.136329 9.004439 10.161495 10 C 7.211357 5.838229 6.160407 4.060327 2.081009 11 C 6.590724 4.012934 5.245927 3.808226 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973228 5.919589 18 C 2.540648 6.346714 8.770317 4.068560 5.337431 19 C 8.183196 11.567644 12.237237 7.970465 9.162647 20 C 3.979691 7.629874 9.467411 4.744954 6.048055 21 C 4.695276 8.721833 10.824948 6.069139 7.046546 22 C 6.069271 9.946341 11.620300 6.955149 7.955145 23 C 6.759253 10.210653 11.199101 6.757363 7.996143 24 C 6.292592 9.301363 9.893379 5.599378 7.131754 25 C 4.977813 7.982408 8.956740 4.461397 6.108646 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670856 29 C 7.835308 3.614989 2.350868 4.945754 5.143239 30 C 6.922372 2.342254 3.607692 4.795954 4.704999 31 C 5.602068 1.352690 4.066142 3.684555 3.675209 32 H 7.998597 6.913349 6.802456 4.783940 3.123112 33 H 6.772226 3.405401 5.056456 4.298936 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239776 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447741 7.244361 10.599567 6.036983 6.843327 37 H 4.419137 8.734485 11.356803 6.573340 7.301464 38 H 6.765954 10.809615 12.669865 7.977463 8.806262 39 H 7.118197 9.739997 9.730060 5.786196 7.456137 40 H 4.921978 7.361049 7.945269 3.610317 5.606821 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112195 43 H 7.364054 2.554662 4.507654 5.765366 5.435042 44 H 4.146932 2.310670 6.149664 3.359328 2.072148 45 H 3.494177 3.840470 6.765642 2.719342 2.043445 46 H 4.204452 4.648768 5.471444 2.622216 5.176640 47 H 3.462245 4.386564 6.570012 3.939970 5.954553 48 H 4.608827 3.468109 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430447 0.000000 9 N 9.176006 11.265200 7.627345 0.000000 10 C 1.320821 1.357194 5.735716 9.952228 0.000000 11 C 2.201448 1.321481 5.662893 11.335476 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293713 4.408999 2.965450 10.001892 4.286420 14 C 4.606333 5.891129 2.475606 10.044319 5.723873 15 C 5.734075 6.925275 3.169194 10.357339 6.776707 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028741 8.035898 2.305422 7.756030 7.344522 18 C 5.241281 7.365350 1.377538 6.858448 6.547153 19 C 8.243396 10.390249 6.482229 1.162473 9.104498 20 C 5.629723 7.866686 2.461138 5.389760 6.853448 21 C 6.546832 8.798524 3.730683 4.829849 7.727127 22 C 7.270002 9.520747 4.875019 3.508328 8.343021 23 C 7.189884 9.401025 5.085713 2.591209 8.169784 24 C 6.363045 8.532377 4.248312 3.508925 7.344433 25 C 5.530388 7.726390 2.867736 4.831033 6.645102 26 C 4.018412 4.363597 4.421631 11.335525 4.647802 27 C 4.390746 4.473068 5.177745 11.501341 4.770323 28 C 5.474854 5.047113 6.527006 12.814545 5.615791 29 C 6.166517 5.501608 7.202098 13.905515 6.288482 30 C 5.908066 5.408617 6.683597 13.778472 6.195507 31 C 4.902783 4.859090 5.358745 12.559740 5.424611 32 H 2.100200 2.150279 6.356489 9.657252 1.081898 33 H 3.230222 2.148906 6.155657 12.278855 3.145697 34 H 3.253207 5.037143 1.906146 8.155997 4.393945 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898643 8.925596 3.349417 7.712828 8.198729 37 H 6.918960 9.124519 4.072011 5.633689 8.123649 38 H 8.103327 10.334969 5.833620 3.490891 9.145121 39 H 6.619399 8.676161 4.888209 3.492345 7.480140 40 H 5.114984 7.205233 2.520747 5.645391 6.206282 41 H 4.182229 4.544554 4.920422 10.692763 4.576310 42 H 7.113795 6.226978 8.275438 14.906970 7.113137 43 H 6.704932 6.078243 7.445182 14.691915 6.964365 44 H 3.259529 3.955645 4.080144 10.965267 4.116266 45 H 2.520536 4.186044 2.760346 9.209025 3.749202 46 H 5.634720 6.959102 2.985590 9.629327 6.662573 47 H 6.634063 7.914753 3.468623 10.539988 7.738553 48 H 6.076982 6.932219 4.175830 11.318491 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503240 2.479221 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669242 4.379704 4.263925 3.667474 4.342976 19 C 10.374132 8.959119 8.918851 8.913628 9.256475 20 C 7.385881 5.359524 5.276053 4.929757 5.473958 21 C 8.379120 6.405316 6.522876 6.142224 6.763216 22 C 9.258547 7.483793 7.588472 7.339785 7.878758 23 C 9.256358 7.670941 7.620078 7.537317 7.927657 24 C 8.367429 6.824741 6.587923 6.593405 6.867902 25 C 7.389825 5.626441 5.332759 5.231842 5.558176 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582587 2.532686 3.619729 3.661340 28 C 4.385132 4.722756 3.806953 4.766763 4.653964 29 C 4.687405 5.081901 4.350867 5.121835 5.093164 30 C 4.351842 4.392866 3.848358 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585265 4.860603 5.904212 34 H 4.396474 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624917 6.561753 6.816851 6.309129 7.040357 38 H 10.098244 8.346804 8.551329 8.271062 8.857050 39 H 8.614531 7.279940 6.928151 7.069162 7.210621 40 H 6.836691 5.136347 4.614098 4.607222 4.787243 41 H 4.017985 3.823910 2.724596 3.859940 3.813282 42 H 5.519590 6.129900 5.434732 6.172667 6.057267 43 H 4.997291 5.073673 4.697669 5.095515 5.347459 44 H 2.719163 1.091206 2.188448 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068399 4.220114 2.782950 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088213 31 C 4.527861 6.852907 6.606898 11.480080 7.760466 32 H 6.767807 7.946081 7.060202 8.903356 7.156347 33 H 5.721306 7.616510 7.214020 11.287451 8.078929 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779753 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893311 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515005 8.776599 8.662070 13.615030 9.866118 44 H 3.376875 5.133298 5.001512 9.872620 6.121873 45 H 2.554098 3.920869 3.531981 8.118962 4.475597 46 H 2.763860 4.791782 4.182565 8.565561 5.078198 47 H 2.689353 4.480413 4.393032 9.430160 5.579017 48 H 3.434340 5.703709 5.399250 10.233839 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030043 9.070254 9.022088 7.912762 6.702740 27 C 8.693418 9.600038 9.352073 8.129143 7.045222 28 C 10.076179 10.982951 10.710595 9.465842 8.406511 29 C 10.839120 11.845540 11.699429 10.509334 9.368654 30 C 10.323071 11.429509 11.446310 10.350885 9.121099 31 C 8.969705 10.100047 10.178342 9.135333 7.873682 32 H 7.939380 8.388134 8.110562 7.339025 6.830703 33 H 9.098609 10.063131 10.119277 9.214212 8.156440 34 H 5.101215 5.995521 5.840262 4.722355 3.528241 35 H 6.800790 8.069980 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272143 5.287035 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036259 8.657044 7.382046 6.399450 42 H 11.916413 12.911785 12.736760 11.526089 10.407406 43 H 11.054618 12.213259 12.313020 11.263449 10.001026 44 H 7.088684 8.245777 8.555162 7.777029 6.541178 45 H 5.419228 6.517942 6.812316 6.091332 4.901679 46 H 6.433290 7.420273 7.299574 6.144501 4.914663 47 H 6.774064 7.930395 8.086414 7.124041 5.812601 48 H 7.826016 8.928281 8.927709 7.816112 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600730 6.418581 7.181769 7.195449 33 H 3.147785 3.670836 4.079433 4.070095 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210500 37 H 8.335468 9.140078 10.509869 11.159189 10.518685 38 H 10.049666 10.625019 12.010141 12.843351 12.381212 39 H 8.134271 8.165550 9.447860 10.583819 10.567431 40 H 5.881499 6.107371 7.446200 8.457411 8.301876 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732558 5.438117 5.221128 47 H 4.004045 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187453 3.923816 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025313 4.971963 0.000000 35 H 2.829408 7.117599 4.766678 3.474743 0.000000 36 H 7.850807 8.751249 8.539577 5.213683 5.205115 37 H 9.141902 8.402541 9.278354 5.631265 6.814863 38 H 11.035688 9.148347 10.905967 7.020155 8.938930 39 H 9.429377 7.385264 9.487231 5.010286 8.078603 40 H 7.113873 6.458790 7.565499 2.740237 5.624273 41 H 3.368889 5.262723 4.234588 3.170632 4.520337 42 H 3.389604 7.961753 4.837071 6.929716 6.060440 43 H 2.135748 7.984883 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677124 3.641733 2.557115 45 H 4.104364 4.598882 3.786521 2.554962 3.024761 46 H 4.246115 7.405610 6.244748 2.639681 3.062176 47 H 4.424437 8.587073 6.821997 3.871225 2.512315 48 H 3.062604 7.870491 5.725146 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801813 10.083007 7.316516 5.416460 42 H 11.087515 12.242319 13.914899 11.559058 9.476005 43 H 9.723336 11.167040 13.133733 11.532214 9.223538 44 H 6.023972 7.103704 9.055124 8.290413 6.096594 45 H 4.826022 5.525804 7.338638 6.660703 4.587132 46 H 5.803189 6.868349 8.444972 6.372311 4.036964 47 H 5.371117 6.958253 8.858586 7.544012 5.157533 48 H 6.700440 8.105763 9.917401 8.081600 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393294 6.056412 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904013 4.822615 48 H 3.550591 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614199697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-54441.chk" B after Tr= -0.000021 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000577 0.000000227 2 9 0.000000314 0.000001058 0.000000635 3 9 -0.000000307 0.000000494 -0.000000042 4 8 -0.000000124 0.000000001 -0.000000081 5 7 0.000000654 -0.000000211 0.000000516 6 7 0.000000539 -0.000000452 0.000000168 7 7 0.000001049 -0.000000368 0.000000529 8 7 -0.000000216 0.000000038 -0.000000148 9 7 -0.000000455 -0.000002019 -0.000001114 10 6 0.000000801 -0.000000712 0.000000365 11 6 0.000000716 -0.000000142 0.000000596 12 6 0.000000500 0.000000223 0.000000401 13 6 0.000000041 0.000000340 0.000000164 14 6 -0.000000153 0.000000607 0.000000111 15 6 -0.000000530 0.000000786 -0.000000095 16 6 -0.000000054 0.000000355 0.000000096 17 6 -0.000000097 0.000000138 0.000000030 18 6 -0.000000150 -0.000000090 -0.000000255 19 6 -0.000000443 -0.000001678 -0.000000989 20 6 -0.000000205 -0.000000542 -0.000000352 21 6 -0.000000094 -0.000000741 -0.000000305 22 6 -0.000000107 -0.000001143 -0.000000556 23 6 -0.000000322 -0.000001313 -0.000000740 24 6 -0.000000445 -0.000001119 -0.000000694 25 6 -0.000000346 -0.000000751 -0.000000573 26 6 0.000000014 0.000000558 0.000000232 27 6 -0.000000137 0.000000422 0.000000060 28 6 -0.000000160 0.000000643 0.000000116 29 6 -0.000000022 0.000000985 0.000000364 30 6 0.000000139 0.000001123 0.000000537 31 6 0.000000155 0.000000914 0.000000453 32 1 0.000000878 -0.000001003 0.000000258 33 1 0.000000805 0.000000258 0.000000663 34 1 -0.000000142 -0.000000121 -0.000000150 35 1 -0.000000013 0.000000864 0.000000321 36 1 -0.000000034 0.000000110 0.000000023 37 1 0.000000025 -0.000000588 -0.000000194 38 1 -0.000000082 -0.000001267 -0.000000548 39 1 -0.000000581 -0.000001257 -0.000000913 40 1 -0.000000466 -0.000000577 -0.000000573 41 1 -0.000000246 0.000000151 -0.000000123 42 1 -0.000000038 0.000001141 0.000000408 43 1 0.000000251 0.000001394 0.000000718 44 1 0.000000561 0.000000419 0.000000588 45 1 0.000000449 0.000000024 0.000000324 46 1 -0.000000668 0.000000533 -0.000000292 47 1 -0.000000665 0.000000966 -0.000000123 48 1 -0.000000555 0.000000972 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000592 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 0.000000025 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= -2.50D-11 DEPred=-2.90D-11 R= 8.63D-01 Trust test= 8.63D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.13170914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 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0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-4.625735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976546 6.695304 2 9 0 -1.994934 10.815066 2.800228 3 9 0 2.386821 9.360403 -0.036208 4 8 0 1.081048 8.426430 4.479427 5 7 0 1.111862 11.203952 5.090590 6 7 0 2.122268 10.931484 5.941119 7 7 0 2.691577 12.622676 4.553000 8 7 0 -0.489686 7.380880 6.490440 9 7 0 3.765485 4.212477 11.970507 10 6 0 3.042667 11.807023 5.579364 11 6 0 1.468312 12.209217 4.271954 12 6 0 -0.110365 10.433911 5.116126 13 6 0 -0.055275 9.193680 4.184159 14 6 0 -1.352877 8.342782 4.378977 15 6 0 -1.366039 7.118863 3.456109 16 6 0 -1.475982 7.894153 5.808421 17 6 0 -2.183961 7.277340 8.050466 18 6 0 -0.864675 7.031822 7.769171 19 6 0 2.980419 4.692551 11.260194 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115376 6.360382 10.059262 22 6 0 0.815467 5.786757 10.908717 23 6 0 2.015189 5.282250 10.387341 24 6 0 2.268720 5.360288 9.011659 25 6 0 1.328096 5.933275 8.170918 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289558 1.978182 28 6 0 1.299768 9.720089 0.665687 29 6 0 0.335902 10.505876 0.054368 30 6 0 -0.782586 10.869138 0.796870 31 6 0 -0.895173 10.438614 2.108433 32 1 0 3.999944 11.861944 6.080470 33 1 0 0.813911 12.605643 3.508069 34 1 0 0.898237 7.980066 5.329391 35 1 0 -2.211525 8.977199 4.142404 36 1 0 -2.733960 7.069970 8.957252 37 1 0 -1.029273 6.767068 10.479598 38 1 0 0.623746 5.734246 11.974964 39 1 0 3.197128 4.969677 8.608946 40 1 0 1.518970 5.987404 7.104992 41 1 0 1.958257 8.675599 2.423277 42 1 0 0.459443 10.823632 -0.974778 43 1 0 -1.569421 11.481996 0.371146 44 1 0 -0.941490 11.084452 4.839071 45 1 0 -0.251449 10.109599 6.148626 46 1 0 -0.485088 6.498891 3.638098 47 1 0 -2.260445 6.516996 3.635710 48 1 0 -1.365589 7.427197 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441311 3.879326 5.595377 2.844135 0.000000 6 N 5.930894 5.179777 6.186010 3.081555 1.348539 7 N 7.626730 5.320060 5.638805 4.495297 2.190268 8 N 2.553705 5.260900 7.402022 2.757635 4.374977 9 N 9.342829 12.683478 13.136325 9.004437 10.161481 10 C 7.211362 5.838235 6.160417 4.060323 2.081009 11 C 6.590737 4.012942 5.245918 3.808215 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842867 15 C 3.712550 3.806259 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519742 4.973230 5.919595 18 C 2.540648 6.346717 8.770316 4.068560 5.337431 19 C 8.183197 11.567642 12.237234 7.970462 9.162634 20 C 3.979691 7.629875 9.467410 4.744953 6.048050 21 C 4.695275 8.721841 10.824954 6.069147 7.046559 22 C 6.069271 9.946348 11.620305 6.955155 7.955153 23 C 6.759253 10.210652 11.199099 6.757362 7.996132 24 C 6.292593 9.301356 9.893369 5.599368 7.131726 25 C 4.977814 7.982401 8.956731 4.461386 6.108618 26 C 5.260834 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684556 3.675214 32 H 7.998600 6.913356 6.802471 4.783937 3.123112 33 H 6.772243 3.405409 5.056435 4.298921 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843335 37 H 4.419135 8.734501 11.356815 6.573354 7.301494 38 H 6.765953 10.809625 12.669874 7.977472 8.806279 39 H 7.118198 9.739984 9.730044 5.786179 7.456095 40 H 4.921980 7.361035 7.945251 3.610293 5.606776 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364059 2.554662 4.507654 5.765366 5.435047 44 H 4.146948 2.310669 6.149662 3.359328 2.072149 45 H 3.494186 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471439 2.622217 5.176638 47 H 3.462235 4.386563 6.570010 3.939971 5.954552 48 H 4.608822 3.468107 4.877589 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175987 11.265173 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952200 0.000000 11 C 2.201448 1.321481 5.662886 11.335456 2.085588 12 C 2.431634 3.599816 3.369514 10.035487 3.470106 13 C 3.293715 4.408996 2.965449 10.001890 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169197 10.357344 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035903 2.305422 7.756031 7.344522 18 C 5.241275 7.365346 1.377538 6.858448 6.547146 19 C 8.243377 10.390224 6.482229 1.162473 9.104472 20 C 5.629713 7.866676 2.461138 5.389761 6.853435 21 C 6.546841 8.798535 3.730686 4.829849 7.727135 22 C 7.270005 9.520751 4.875021 3.508328 8.343022 23 C 7.189868 9.401004 5.085714 2.591209 8.169762 24 C 6.363010 8.532334 4.248311 3.508925 7.344388 25 C 5.530353 7.726350 2.867734 4.831033 6.645060 26 C 4.018420 4.363596 4.421630 11.335523 4.647807 27 C 4.390757 4.473064 5.177743 11.501338 4.770330 28 C 5.474867 5.047112 6.527005 12.814542 5.615800 29 C 6.166529 5.501612 7.202098 13.905512 6.288493 30 C 5.908075 5.408623 6.683597 13.778470 6.195517 31 C 4.902791 4.859095 5.358745 12.559738 5.424619 32 H 2.100200 2.150279 6.356476 9.657217 1.081898 33 H 3.230222 2.148906 6.155652 12.278838 3.145697 34 H 3.253204 5.037130 1.906144 8.155994 4.393936 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898645 8.925605 3.349417 7.712830 8.198732 37 H 6.918985 9.124550 4.072014 5.633688 8.123677 38 H 8.103341 10.334986 5.833622 3.490891 9.145135 39 H 6.619348 8.676097 4.888207 3.492345 7.480075 40 H 5.114929 7.205172 2.520744 5.645390 6.206220 41 H 4.182240 4.544545 4.920420 10.692760 4.576314 42 H 7.113807 6.226983 8.275437 14.906967 7.113149 43 H 6.704941 6.078253 7.445182 14.691913 6.964376 44 H 3.259528 3.955647 4.080146 10.965264 4.116267 45 H 2.520532 4.186045 2.760344 9.209023 3.749200 46 H 5.634722 6.959093 2.985595 9.629335 6.662569 47 H 6.634063 7.914750 3.468626 10.539994 7.738551 48 H 6.076986 6.932216 4.175833 11.318496 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206918 4.782687 4.811652 3.912250 4.669286 18 C 6.669241 4.379708 4.263927 3.667474 4.342976 19 C 10.374114 8.959115 8.918849 8.913629 9.256480 20 C 7.385875 5.359525 5.276053 4.929758 5.473960 21 C 8.379133 6.405330 6.522885 6.142227 6.763215 22 C 9.258555 7.483804 7.588478 7.339787 7.878759 23 C 9.256344 7.670939 7.620077 7.537317 7.927662 24 C 8.367395 6.824726 6.587914 6.593403 6.867910 25 C 7.389793 5.626425 5.332749 5.231840 5.558184 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723696 3.582587 2.532686 3.619728 3.661339 28 C 4.385125 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420317 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860601 5.904205 34 H 4.396463 2.661601 1.921875 2.470296 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125452 5.740523 5.870939 4.948540 5.668878 37 H 8.624950 6.561781 6.816867 6.309134 7.040353 38 H 10.098263 8.346822 8.551339 8.271065 8.857048 39 H 8.614479 7.279915 6.928136 7.069159 7.210632 40 H 6.836639 5.136317 4.614079 4.607219 4.787256 41 H 4.017973 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997296 5.073673 4.697669 5.095515 5.347457 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175699 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281202 6.755865 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538872 30 C 5.869155 8.214591 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606899 11.480078 7.760467 32 H 6.767802 7.946078 7.060192 8.903324 7.156331 33 H 5.721308 7.616523 7.214022 11.287436 8.078926 34 H 2.423585 4.171093 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603770 2.939245 37 H 4.825947 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779752 4.033554 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609268 43 H 6.515006 8.776602 8.662072 13.615028 9.866119 44 H 3.376881 5.133311 5.001519 9.872618 6.121877 45 H 2.554099 3.920879 3.531986 8.118960 4.475599 46 H 2.763860 4.791778 4.182566 8.565568 5.078201 47 H 2.689352 4.480407 4.393030 9.430165 5.579018 48 H 3.434340 5.703706 5.399250 10.233844 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030050 9.070260 9.022086 7.912753 6.702730 27 C 8.693424 9.600044 9.352071 8.129133 7.045212 28 C 10.076185 10.982956 10.710593 9.465832 8.406501 29 C 10.839127 11.845546 11.699427 10.509325 9.368645 30 C 10.323078 11.429515 11.446309 10.350877 9.121091 31 C 8.969713 10.100053 10.178341 9.135324 7.873674 32 H 7.939385 8.388132 8.110534 7.338974 6.830656 33 H 9.098625 10.063141 10.119265 9.214181 8.156411 34 H 5.101221 5.995526 5.840261 4.722346 3.528230 35 H 6.800793 8.069981 8.397440 7.540842 6.166306 36 H 2.928296 4.248915 5.272145 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036264 8.657041 7.382035 6.399439 42 H 11.916420 12.911790 12.736758 11.526081 10.407397 43 H 11.054626 12.213265 12.313019 11.263441 10.001018 44 H 7.088701 8.245791 8.555162 7.777017 6.541166 45 H 5.419245 6.517955 6.812316 6.091319 4.901664 46 H 6.433289 7.420274 7.299581 6.144512 4.914673 47 H 6.774058 7.930392 8.086419 7.124053 5.812613 48 H 7.826016 8.928282 8.927714 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600740 6.418595 7.181784 7.195462 33 H 3.147773 3.670817 4.079414 4.070082 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335483 9.140091 10.509882 11.159202 10.518700 38 H 10.049676 10.625028 12.010150 12.843361 12.381222 39 H 8.134256 8.165534 9.447844 10.583804 10.567416 40 H 5.881481 6.107352 7.446183 8.457395 8.301860 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438113 5.221124 47 H 4.004045 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971951 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751248 8.539594 5.213684 5.205116 37 H 9.141917 8.402566 9.278389 5.631277 6.814868 38 H 11.035699 9.148358 10.905988 7.020163 8.938933 39 H 9.429363 7.385191 9.487183 5.010271 8.078599 40 H 7.113857 6.458723 7.565451 2.740213 5.624269 41 H 3.368889 5.262731 4.234566 3.170632 4.520337 42 H 3.389604 7.961769 4.837059 6.929716 6.060440 43 H 2.135748 7.984896 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677130 3.641733 2.557117 45 H 4.104363 4.598880 3.786524 2.554962 3.024757 46 H 4.246112 7.405608 6.244736 2.639685 3.062175 47 H 4.424436 8.587071 6.821993 3.871227 2.512316 48 H 3.062601 7.870495 5.725137 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707965 2.456687 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801825 10.083015 7.316499 5.416439 42 H 11.087517 12.242333 13.914908 11.559043 9.475990 43 H 9.723340 11.167055 13.133743 11.532200 9.223523 44 H 6.023987 7.103735 9.055144 8.290391 6.096569 45 H 4.826032 5.525834 7.338658 6.660680 4.587103 46 H 5.803185 6.868345 8.444970 6.372326 4.036981 47 H 5.371109 6.958241 8.858579 7.544029 5.157554 48 H 6.700435 8.105761 9.917400 8.081610 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056409 4.762142 4.403924 47 H 4.891524 6.870335 5.982150 4.904016 4.822614 48 H 3.550591 5.129144 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616022714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000010 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 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 -0.000000044 0.000000606 0.000000177 2 9 0.000000286 0.000001069 0.000000645 3 9 -0.000000321 0.000000508 -0.000000033 4 8 -0.000000141 0.000000005 -0.000000089 5 7 0.000000590 -0.000000025 0.000000327 6 7 0.000000761 -0.000000633 0.000000338 7 7 0.000000753 -0.000000459 0.000000550 8 7 -0.000000243 0.000000029 -0.000000154 9 7 -0.000000416 -0.000002045 -0.000001076 10 6 0.000000837 -0.000000648 0.000000339 11 6 0.000000904 0.000000039 0.000000508 12 6 0.000000355 0.000000112 0.000000407 13 6 0.000000067 0.000000283 0.000000145 14 6 -0.000000152 0.000000661 0.000000153 15 6 -0.000000513 0.000000755 -0.000000103 16 6 -0.000000043 0.000000371 -0.000000013 17 6 -0.000000051 0.000000146 0.000000011 18 6 -0.000000161 -0.000000162 -0.000000079 19 6 -0.000000503 -0.000001652 -0.000001049 20 6 -0.000000215 -0.000000534 -0.000000306 21 6 -0.000000093 -0.000000722 -0.000000371 22 6 -0.000000082 -0.000001130 -0.000000575 23 6 -0.000000323 -0.000001318 -0.000000699 24 6 -0.000000456 -0.000001141 -0.000000710 25 6 -0.000000357 -0.000000763 -0.000000552 26 6 0.000000020 0.000000574 0.000000241 27 6 -0.000000145 0.000000442 0.000000050 28 6 -0.000000131 0.000000612 0.000000159 29 6 -0.000000037 0.000000998 0.000000358 30 6 0.000000142 0.000001130 0.000000494 31 6 0.000000198 0.000000886 0.000000485 32 1 0.000000865 -0.000001016 0.000000265 33 1 0.000000827 0.000000205 0.000000738 34 1 -0.000000143 -0.000000101 -0.000000175 35 1 -0.000000016 0.000000849 0.000000324 36 1 -0.000000001 0.000000116 0.000000031 37 1 0.000000045 -0.000000553 -0.000000198 38 1 -0.000000069 -0.000001240 -0.000000544 39 1 -0.000000593 -0.000001287 -0.000000918 40 1 -0.000000487 -0.000000596 -0.000000591 41 1 -0.000000240 0.000000159 -0.000000133 42 1 -0.000000037 0.000001141 0.000000408 43 1 0.000000244 0.000001393 0.000000722 44 1 0.000000571 0.000000430 0.000000561 45 1 0.000000451 0.000000026 0.000000378 46 1 -0.000000678 0.000000531 -0.000000297 47 1 -0.000000668 0.000000971 -0.000000120 48 1 -0.000000555 0.000000978 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 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= -5.68D-11 DEPred=-4.63D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.60878049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 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0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-1.170684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976555 6.695305 2 9 0 -1.994933 10.815058 2.800227 3 9 0 2.386834 9.360416 -0.036201 4 8 0 1.081053 8.426430 4.479428 5 7 0 1.111853 11.203959 5.090588 6 7 0 2.122270 10.931491 5.941104 7 7 0 2.691545 12.622708 4.553003 8 7 0 -0.489684 7.380871 6.490437 9 7 0 3.765473 4.212453 11.970505 10 6 0 3.042655 11.807046 5.579352 11 6 0 1.468282 12.209240 4.271962 12 6 0 -0.110368 10.433907 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352871 8.342774 4.378974 15 6 0 -1.366026 7.118854 3.456108 16 6 0 -1.475978 7.894148 5.808419 17 6 0 -2.183955 7.277351 8.050469 18 6 0 -0.864672 7.031823 7.769171 19 6 0 2.980410 4.692532 11.260193 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115357 6.360420 10.059267 22 6 0 0.815483 5.786790 10.908722 23 6 0 2.015183 5.282237 10.387340 24 6 0 2.268697 5.360235 9.011652 25 6 0 1.328076 5.933228 8.170912 26 6 0 0.068884 9.646685 2.734785 27 6 0 1.185286 9.289563 1.978185 28 6 0 1.299778 9.720097 0.665691 29 6 0 0.335910 10.505880 0.054371 30 6 0 -0.782581 10.869137 0.796871 31 6 0 -0.895170 10.438611 2.108433 32 1 0 3.999936 11.861971 6.080449 33 1 0 0.813869 12.605669 3.508090 34 1 0 0.898241 7.980062 5.329391 35 1 0 -2.211522 8.977188 4.142398 36 1 0 -2.733952 7.069987 8.957258 37 1 0 -1.029235 6.767143 10.479607 38 1 0 0.623778 5.734311 11.974974 39 1 0 3.197088 4.969588 8.608935 40 1 0 1.518935 5.987327 7.104981 41 1 0 1.958267 8.675607 2.423281 42 1 0 0.459452 10.823637 -0.974775 43 1 0 -1.569418 11.481992 0.371146 44 1 0 -0.941499 11.084441 4.839075 45 1 0 -0.251447 10.109593 6.148628 46 1 0 -0.485075 6.498885 3.638102 47 1 0 -2.260432 6.516986 3.635706 48 1 0 -1.365572 7.427187 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916173 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441297 3.879319 5.595373 2.844140 0.000000 6 N 5.930890 5.179771 6.185988 3.081551 1.348539 7 N 7.626715 5.320047 5.638812 4.495314 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374985 9 N 9.342828 12.683481 13.136330 9.004440 10.161502 10 C 7.211355 5.838225 6.160401 4.060330 2.081009 11 C 6.590718 4.012930 5.245933 3.808233 1.344537 12 C 4.083910 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712559 3.806262 5.595067 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333731 9.519743 4.973228 5.919586 18 C 2.540648 6.346713 8.770318 4.068560 5.337432 19 C 8.183196 11.567645 12.237238 7.970466 9.162653 20 C 3.979691 7.629873 9.467412 4.744954 6.048057 21 C 4.695276 8.721828 10.824944 6.069135 7.046537 22 C 6.069272 9.946337 11.620297 6.955146 7.955140 23 C 6.759252 10.210653 11.199102 6.757364 7.996148 24 C 6.292591 9.301368 9.893385 5.599384 7.131770 25 C 4.977812 7.982413 8.956746 4.461405 6.108662 26 C 5.260829 2.372493 3.623977 2.357390 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835307 3.614989 2.350868 4.945754 5.143237 30 C 6.922371 2.342254 3.607692 4.795954 4.704996 31 C 5.602066 1.352690 4.066142 3.684555 3.675207 32 H 7.998597 6.913345 6.802447 4.783941 3.123112 33 H 6.772217 3.405397 5.056470 4.298944 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239779 35 H 2.843509 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244359 10.599567 6.036983 6.843323 37 H 4.419137 8.734476 11.356796 6.573332 7.301446 38 H 6.765954 10.809608 12.669859 7.977457 8.806250 39 H 7.118196 9.740005 9.730070 5.786206 7.456162 40 H 4.921976 7.361058 7.945280 3.610332 5.606848 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112193 43 H 7.364052 2.554662 4.507654 5.765366 5.435039 44 H 4.146925 2.310669 6.149665 3.359328 2.072148 45 H 3.494172 3.840471 6.765641 2.719342 2.043446 46 H 4.204454 4.648770 5.471446 2.622216 5.176641 47 H 3.462249 4.386564 6.570014 3.939970 5.954553 48 H 4.608830 3.468111 4.877591 3.358013 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430453 0.000000 9 N 9.176016 11.265214 7.627344 0.000000 10 C 1.320821 1.357194 5.735722 9.952243 0.000000 11 C 2.201448 1.321481 5.662897 11.335486 2.085588 12 C 2.431634 3.599816 3.369515 10.035493 3.470106 13 C 3.293711 4.409002 2.965451 10.001893 4.286420 14 C 4.606333 5.891131 2.475606 10.044319 5.723873 15 C 5.734074 6.925277 3.169193 10.357336 6.776708 16 C 4.710673 6.426787 1.304369 8.888138 5.981745 17 C 6.028742 8.035895 2.305422 7.756029 7.344522 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243405 10.390262 6.482229 1.162473 9.104512 20 C 5.629728 7.866691 2.461138 5.389760 6.853455 21 C 6.546826 8.798517 3.730682 4.829848 7.727121 22 C 7.269998 9.520744 4.875018 3.508327 8.343018 23 C 7.189892 9.401036 5.085713 2.591209 8.169796 24 C 6.363065 8.532402 4.248313 3.508925 7.344458 25 C 5.530408 7.726413 2.867738 4.831033 6.645126 26 C 4.018407 4.363598 4.421632 11.335526 4.647799 27 C 4.390739 4.473071 5.177745 11.501342 4.770319 28 C 5.474846 5.047114 6.527006 12.814547 5.615785 29 C 6.166510 5.501606 7.202099 13.905516 6.288475 30 C 5.908060 5.408613 6.683598 13.778473 6.195501 31 C 4.902779 4.859087 5.358745 12.559741 5.424607 32 H 2.100200 2.150279 6.356495 9.657269 1.081898 33 H 3.230222 2.148906 6.155660 12.278864 3.145697 34 H 3.253209 5.037150 1.906146 8.155997 4.393949 35 H 5.082951 6.123600 3.320579 10.941043 6.138346 36 H 6.898644 8.925592 3.349417 7.712826 8.198729 37 H 6.918943 9.124498 4.072008 5.633689 8.123632 38 H 8.103317 10.334957 5.833618 3.490891 9.145111 39 H 6.619429 8.676198 4.888211 3.492344 7.480177 40 H 5.115015 7.205269 2.520750 5.645390 6.206319 41 H 4.182222 4.544560 4.920422 10.692765 4.576307 42 H 7.113787 6.226976 8.275439 14.906972 7.113130 43 H 6.704927 6.078237 7.445182 14.691916 6.964359 44 H 3.259530 3.955643 4.080142 10.965268 4.116266 45 H 2.520538 4.186044 2.760346 9.209026 3.749203 46 H 5.634719 6.959107 2.985588 9.629324 6.662575 47 H 6.634062 7.914756 3.468622 10.539985 7.738554 48 H 6.076979 6.932221 4.175829 11.318487 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379725 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519008 1.503240 2.479221 17 C 7.206905 4.782674 4.811648 3.912250 4.669291 18 C 6.669242 4.379702 4.263925 3.667474 4.342976 19 C 10.374141 8.959120 8.918852 8.913628 9.256473 20 C 7.385884 5.359523 5.276053 4.929757 5.473957 21 C 8.379111 6.405307 6.522871 6.142222 6.763217 22 C 9.258542 7.483786 7.588468 7.339784 7.878759 23 C 9.256366 7.670942 7.620079 7.537316 7.927655 24 C 8.367448 6.824750 6.587928 6.593406 6.867898 25 C 7.389844 5.626450 5.332765 5.231843 5.558172 26 C 3.299685 2.514486 1.523586 2.534744 2.994862 27 C 3.723710 3.582587 2.532686 3.619729 3.661342 28 C 4.385136 4.722755 3.806953 4.766763 4.653966 29 C 4.687407 5.081901 4.350867 5.121835 5.093166 30 C 4.351841 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123680 3.613685 32 H 3.130573 4.456892 5.211565 6.628145 7.627442 33 H 1.081163 2.855967 3.585270 4.860604 5.904217 34 H 4.396481 2.661603 1.921875 2.470295 3.062315 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125434 5.740508 5.870934 4.948540 5.668885 37 H 8.624897 6.561736 6.816842 6.309126 7.040359 38 H 10.098231 8.346793 8.551323 8.271060 8.857051 39 H 8.614560 7.279955 6.928161 7.069164 7.210616 40 H 6.836722 5.136365 4.614110 4.607224 4.787236 41 H 4.017993 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172668 6.057269 43 H 4.997288 5.073673 4.697669 5.095515 5.347460 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175699 46 H 6.068405 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281205 6.755866 27 C 4.868285 7.230035 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983913 8.545677 12.898017 9.538873 30 C 5.869154 8.214588 7.958937 12.719735 9.088213 31 C 4.527861 6.852906 6.606897 11.480081 7.760466 32 H 6.767810 7.946083 7.060207 8.903372 7.156356 33 H 5.721306 7.616503 7.214019 11.287459 8.078930 34 H 2.423585 4.171091 3.155875 7.093497 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825942 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033548 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050809 9.622253 13.915463 10.609269 43 H 6.515005 8.776597 8.662069 13.615030 9.866118 44 H 3.376872 5.133291 5.001508 9.872620 6.121871 45 H 2.554098 3.920865 3.531979 8.118962 4.475595 46 H 2.763860 4.791783 4.182565 8.565557 5.078196 47 H 2.689354 4.480417 4.393033 9.430157 5.579017 48 H 3.434340 5.703711 5.399250 10.233836 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030038 9.070250 9.022088 7.912767 6.702746 27 C 8.693414 9.600035 9.352074 8.129149 7.045228 28 C 10.076175 10.982947 10.710596 9.465847 8.406516 29 C 10.839115 11.845537 11.699430 10.509339 9.368659 30 C 10.323066 11.429505 11.446311 10.350890 9.121105 31 C 8.969700 10.100043 10.178342 9.135338 7.873687 32 H 7.939376 8.388134 8.110576 7.339054 6.830729 33 H 9.098599 10.063124 10.119283 9.214230 8.156456 34 H 5.101211 5.995518 5.840263 4.722361 3.528248 35 H 6.800789 8.069978 8.397440 7.540845 6.166310 36 H 2.928302 4.248918 5.272141 5.287032 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244288 9.036256 8.657045 7.382052 6.399456 42 H 11.916409 12.911781 12.736761 11.526095 10.407411 43 H 11.054614 12.213255 12.313021 11.263454 10.001030 44 H 7.088673 8.245770 8.555161 7.777036 6.541185 45 H 5.419218 6.517934 6.812317 6.091341 4.901689 46 H 6.433291 7.420273 7.299572 6.144496 4.914657 47 H 6.774068 7.930398 8.086412 7.124035 5.812595 48 H 7.826016 8.928281 8.927707 7.816108 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617306 5.600724 6.418573 7.181761 7.195442 33 H 3.147791 3.670847 4.079444 4.070103 3.593732 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294821 8.306287 9.593963 10.024510 9.210499 37 H 8.335459 9.140070 10.509860 11.159180 10.518676 38 H 10.049660 10.625013 12.010135 12.843345 12.381206 39 H 8.134281 8.165560 9.447869 10.583829 10.567439 40 H 5.881510 6.107383 7.446211 8.457421 8.301885 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321369 3.651481 4.732561 5.438120 5.221130 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187453 3.923817 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462579 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025317 4.971970 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850806 8.751251 8.539569 5.213682 5.205115 37 H 9.141892 8.402524 9.278332 5.631257 6.814860 38 H 11.035682 9.148338 10.905953 7.020150 8.938928 39 H 9.429386 7.385306 9.487258 5.010295 8.078606 40 H 7.113883 6.458829 7.565527 2.740251 5.624276 41 H 3.368889 5.262718 4.234601 3.170632 4.520337 42 H 3.389604 7.961743 4.837079 6.929716 6.060440 43 H 2.135748 7.984875 4.096722 6.552637 4.572601 44 H 2.806359 5.153964 2.677120 3.641733 2.557114 45 H 4.104364 4.598884 3.786519 2.554962 3.024763 46 H 4.246117 7.405611 6.244755 2.639680 3.062176 47 H 4.424437 8.587074 6.821999 3.871225 2.512315 48 H 3.062605 7.870489 5.725151 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305498 0.000000 38 H 4.707971 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763416 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801805 10.083001 7.316527 5.416473 42 H 11.087515 12.242311 13.914893 11.559067 9.476015 43 H 9.723335 11.167031 13.133727 11.532222 9.223546 44 H 6.023965 7.103686 9.055111 8.290426 6.096609 45 H 4.826017 5.525785 7.338626 6.660717 4.587150 46 H 5.803191 6.868352 8.444973 6.372304 4.036954 47 H 5.371121 6.958261 8.858591 7.544002 5.157521 48 H 6.700442 8.105765 9.917401 8.081595 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529318 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490534 6.393297 6.056414 4.762141 4.403923 47 H 4.891527 6.870338 5.982152 4.904012 4.822616 48 H 3.550591 5.129148 4.542115 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613131444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000017 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3459 3384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3459 3384. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000016 0.000000557 0.000000260 2 9 0.000000344 0.000001035 0.000000624 3 9 -0.000000292 0.000000487 -0.000000049 4 8 -0.000000079 -0.000000016 -0.000000097 5 7 0.000000665 -0.000000267 0.000000527 6 7 0.000000472 -0.000000390 0.000000200 7 7 0.000001136 -0.000000371 0.000000513 8 7 -0.000000111 -0.000000002 -0.000000133 9 7 -0.000000457 -0.000002025 -0.000001120 10 6 0.000000799 -0.000000713 0.000000332 11 6 0.000000644 -0.000000166 0.000000633 12 6 0.000000529 0.000000251 0.000000360 13 6 0.000000015 0.000000369 0.000000177 14 6 -0.000000137 0.000000548 0.000000095 15 6 -0.000000562 0.000000819 -0.000000089 16 6 -0.000000207 0.000000389 0.000000142 17 6 -0.000000097 0.000000157 -0.000000003 18 6 -0.000000138 -0.000000086 -0.000000237 19 6 -0.000000387 -0.000001692 -0.000000929 20 6 -0.000000204 -0.000000535 -0.000000436 21 6 -0.000000119 -0.000000735 -0.000000294 22 6 -0.000000191 -0.000001118 -0.000000532 23 6 -0.000000282 -0.000001342 -0.000000749 24 6 -0.000000436 -0.000001102 -0.000000741 25 6 -0.000000380 -0.000000713 -0.000000596 26 6 0.000000016 0.000000549 0.000000214 27 6 -0.000000128 0.000000406 0.000000073 28 6 -0.000000190 0.000000670 0.000000094 29 6 0.000000002 0.000000968 0.000000362 30 6 0.000000134 0.000001114 0.000000579 31 6 0.000000106 0.000000944 0.000000439 32 1 0.000000887 -0.000001007 0.000000265 33 1 0.000000806 0.000000279 0.000000650 34 1 -0.000000150 -0.000000134 -0.000000115 35 1 -0.000000005 0.000000885 0.000000317 36 1 -0.000000061 0.000000114 0.000000014 37 1 0.000000028 -0.000000609 -0.000000189 38 1 -0.000000093 -0.000001271 -0.000000536 39 1 -0.000000570 -0.000001255 -0.000000924 40 1 -0.000000449 -0.000000581 -0.000000558 41 1 -0.000000256 0.000000153 -0.000000114 42 1 -0.000000041 0.000001143 0.000000407 43 1 0.000000252 0.000001394 0.000000712 44 1 0.000000570 0.000000422 0.000000618 45 1 0.000000458 0.000000010 0.000000303 46 1 -0.000000650 0.000000534 -0.000000285 47 1 -0.000000653 0.000000967 -0.000000127 48 1 -0.000000553 0.000000966 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 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= 4.37D-11 DEPred=-1.17D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.50417033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 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0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.645273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976549 6.695306 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360401 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111863 11.203953 5.090589 6 7 0 2.122267 10.931486 5.941121 7 7 0 2.691580 12.622673 4.552998 8 7 0 -0.489686 7.380881 6.490441 9 7 0 3.765485 4.212475 11.970505 10 6 0 3.042667 11.807023 5.579365 11 6 0 1.468315 12.209215 4.271951 12 6 0 -0.110365 10.433913 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342783 4.378978 15 6 0 -1.366040 7.118864 3.456111 16 6 0 -1.475982 7.894155 5.808422 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031823 7.769172 19 6 0 2.980419 4.692549 11.260193 20 6 0 0.122898 6.437263 8.679396 21 6 0 -0.115380 6.360373 10.059261 22 6 0 0.815463 5.786747 10.908716 23 6 0 2.015189 5.282249 10.387340 24 6 0 2.268724 5.360296 9.011659 25 6 0 1.328100 5.933284 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289557 1.978181 28 6 0 1.299768 9.720087 0.665687 29 6 0 0.335901 10.505873 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999944 11.861944 6.080472 33 1 0 0.813916 12.605640 3.508064 34 1 0 0.898236 7.980067 5.329392 35 1 0 -2.211526 8.977201 4.142405 36 1 0 -2.733959 7.069974 8.957254 37 1 0 -1.029280 6.767051 10.479597 38 1 0 0.623739 5.734229 11.974962 39 1 0 3.197135 4.969692 8.608947 40 1 0 1.518977 5.987419 7.104994 41 1 0 1.958256 8.675599 2.423278 42 1 0 0.459442 10.823628 -0.974780 43 1 0 -1.569422 11.481994 0.371144 44 1 0 -0.941490 11.084454 4.839070 45 1 0 -0.251449 10.109602 6.148625 46 1 0 -0.485089 6.498893 3.638100 47 1 0 -2.260446 6.516997 3.635713 48 1 0 -1.365590 7.427197 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879327 5.595377 2.844134 0.000000 6 N 5.930892 5.179779 6.186013 3.081556 1.348539 7 N 7.626730 5.320062 5.638804 4.495294 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683479 13.136324 9.004436 10.161482 10 C 7.211360 5.838237 6.160418 4.060322 2.081009 11 C 6.590737 4.012944 5.245915 3.808212 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712551 3.806258 5.595064 2.957219 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919595 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567643 12.237233 7.970462 9.162636 20 C 3.979691 7.629876 9.467409 4.744953 6.048052 21 C 4.695275 8.721845 10.824956 6.069150 7.046566 22 C 6.069271 9.946351 11.620306 6.955158 7.955160 23 C 6.759254 10.210653 11.199098 6.757362 7.996133 24 C 6.292594 9.301354 9.893366 5.599365 7.131721 25 C 4.977815 7.982399 8.956727 4.461382 6.108613 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998597 6.913358 6.802475 4.783937 3.123112 33 H 6.772245 3.405412 5.056429 4.298918 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843335 37 H 4.419135 8.734508 11.356820 6.573360 7.301507 38 H 6.765952 10.809631 12.669877 7.977476 8.806290 39 H 7.118199 9.739980 9.730038 5.786173 7.456086 40 H 4.921981 7.361030 7.945245 3.610285 5.606763 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146949 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471438 2.622217 5.176637 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175988 11.265172 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952200 0.000000 11 C 2.201448 1.321481 5.662886 11.335457 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293716 4.408995 2.965450 10.001890 4.286420 14 C 4.606332 5.891127 2.475606 10.044319 5.723871 15 C 5.734077 6.925269 3.169196 10.357343 6.776706 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028740 8.035904 2.305422 7.756031 7.344521 18 C 5.241275 7.365346 1.377538 6.858448 6.547145 19 C 8.243378 10.390224 6.482229 1.162473 9.104472 20 C 5.629713 7.866676 2.461138 5.389761 6.853435 21 C 6.546848 8.798543 3.730686 4.829848 7.727142 22 C 7.270012 9.520759 4.875021 3.508327 8.343029 23 C 7.189869 9.401004 5.085714 2.591209 8.169762 24 C 6.363004 8.532326 4.248310 3.508925 7.344380 25 C 5.530346 7.726342 2.867733 4.831033 6.645051 26 C 4.018422 4.363596 4.421631 11.335523 4.647808 27 C 4.390760 4.473063 5.177743 11.501337 4.770331 28 C 5.474870 5.047111 6.527005 12.814542 5.615802 29 C 6.166532 5.501613 7.202098 13.905511 6.288495 30 C 5.908078 5.408625 6.683597 13.778470 6.195520 31 C 4.902793 4.859097 5.358745 12.559739 5.424621 32 H 2.100200 2.150279 6.356475 9.657217 1.081898 33 H 3.230222 2.148906 6.155652 12.278839 3.145697 34 H 3.253204 5.037128 1.906144 8.155995 4.393935 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898643 8.925605 3.349417 7.712831 8.198731 37 H 6.918998 9.124565 4.072016 5.633688 8.123690 38 H 8.103352 10.334998 5.833623 3.490891 9.145146 39 H 6.619337 8.676083 4.888206 3.492345 7.480061 40 H 5.114915 7.205156 2.520742 5.645390 6.206203 41 H 4.182242 4.544542 4.920420 10.692759 4.576314 42 H 7.113810 6.226984 8.275437 14.906967 7.113152 43 H 6.704943 6.078255 7.445182 14.691913 6.964379 44 H 3.259528 3.955648 4.080147 10.965267 4.116267 45 H 2.520532 4.186045 2.760346 9.209026 3.749200 46 H 5.634722 6.959091 2.985594 9.629333 6.662569 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076988 6.932216 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811652 3.912250 4.669285 18 C 6.669242 4.379710 4.263927 3.667474 4.342975 19 C 10.374115 8.959117 8.918850 8.913629 9.256479 20 C 7.385876 5.359527 5.276054 4.929758 5.473959 21 C 8.379142 6.405338 6.522889 6.142228 6.763213 22 C 9.258562 7.483811 7.588481 7.339788 7.878757 23 C 9.256345 7.670941 7.620078 7.537317 7.927661 24 C 8.367388 6.824723 6.587911 6.593403 6.867910 25 C 7.389786 5.626421 5.332746 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723693 3.582587 2.532686 3.619728 3.661339 28 C 4.385123 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904203 34 H 4.396461 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125453 5.740524 5.870939 4.948539 5.668877 37 H 8.624964 6.561792 6.816873 6.309136 7.040351 38 H 10.098274 8.346831 8.551344 8.271066 8.857046 39 H 8.614468 7.279909 6.928131 7.069157 7.210633 40 H 6.836625 5.136308 4.614072 4.607216 4.787257 41 H 4.017969 3.823910 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230036 6.544863 10.512409 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538872 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767801 7.946076 7.060190 8.903323 7.156330 33 H 5.721309 7.616525 7.214024 11.287437 8.078927 34 H 2.423585 4.171092 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737582 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915459 10.609268 43 H 6.515007 8.776603 8.662072 13.615028 9.866119 44 H 3.376882 5.133313 5.001521 9.872621 6.121880 45 H 2.554099 3.920880 3.531988 8.118963 4.475602 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480406 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030054 9.070263 9.022087 7.912750 6.702727 27 C 8.693427 9.600046 9.352070 8.129130 7.045209 28 C 10.076188 10.982958 10.710592 9.465829 8.406498 29 C 10.839130 11.845548 11.699427 10.509322 9.368642 30 C 10.323082 11.429518 11.446309 10.350874 9.121088 31 C 8.969716 10.100056 10.178341 9.135322 7.873671 32 H 7.939392 8.388139 8.110533 7.338965 6.830646 33 H 9.098634 10.063148 10.119266 9.214176 8.156405 34 H 5.101224 5.995528 5.840261 4.722344 3.528226 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036266 8.657041 7.382032 6.399435 42 H 11.916422 12.911793 12.736758 11.526078 10.407394 43 H 11.054630 12.213268 12.313020 11.263439 10.001015 44 H 7.088709 8.245798 8.555165 7.777015 6.541163 45 H 5.419253 6.517963 6.812319 6.091317 4.901661 46 H 6.433287 7.420272 7.299579 6.144512 4.914674 47 H 6.774054 7.930388 8.086417 7.124054 5.812614 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181788 7.195465 33 H 3.147770 3.670812 4.079409 4.070079 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210504 37 H 8.335489 9.140096 10.509887 11.159208 10.518706 38 H 10.049680 10.625032 12.010154 12.843365 12.381227 39 H 8.134251 8.165528 9.447838 10.583798 10.567411 40 H 5.881475 6.107346 7.446176 8.457389 8.301854 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025304 4.971948 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751246 8.539596 5.213684 5.205116 37 H 9.141923 8.402578 9.278403 5.631282 6.814871 38 H 11.035703 9.148370 10.905999 7.020166 8.938934 39 H 9.429358 7.385176 9.487172 5.010267 8.078598 40 H 7.113852 6.458706 7.565438 2.740205 5.624267 41 H 3.368889 5.262732 4.234560 3.170632 4.520337 42 H 3.389604 7.961773 4.837056 6.929716 6.060441 43 H 2.135748 7.984900 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244733 2.639685 3.062175 47 H 4.424436 8.587071 6.821992 3.871227 2.512316 48 H 3.062601 7.870496 5.725135 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305477 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801830 10.083019 7.316493 5.416432 42 H 11.087517 12.242339 13.914913 11.559037 9.475984 43 H 9.723341 11.167061 13.133748 11.532195 9.223518 44 H 6.023989 7.103747 9.055154 8.290386 6.096562 45 H 4.826033 5.525847 7.338668 6.660675 4.587095 46 H 5.803184 6.868343 8.444967 6.372327 4.036984 47 H 5.371108 6.958236 8.858574 7.544031 5.157558 48 H 6.700435 8.105759 9.917399 8.081610 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393288 6.056408 4.762143 4.403924 47 H 4.891524 6.870335 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616109452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000025 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3460. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1395 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3291 3008. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000106 0.000000623 0.000000144 2 9 0.000000281 0.000001079 0.000000647 3 9 -0.000000327 0.000000510 -0.000000031 4 8 -0.000000176 0.000000018 -0.000000073 5 7 0.000000678 0.000000064 0.000000326 6 7 0.000000747 -0.000000648 0.000000281 7 7 0.000000686 -0.000000375 0.000000457 8 7 -0.000000303 0.000000034 -0.000000078 9 7 -0.000000432 -0.000002032 -0.000001088 10 6 0.000000820 -0.000000760 0.000000459 11 6 0.000000862 -0.000000024 0.000000504 12 6 0.000000369 0.000000112 0.000000430 13 6 0.000000090 0.000000290 0.000000139 14 6 -0.000000152 0.000000687 0.000000142 15 6 -0.000000495 0.000000736 -0.000000107 16 6 0.000000026 0.000000344 -0.000000010 17 6 0.000000003 0.000000120 0.000000025 18 6 -0.000000128 -0.000000161 -0.000000145 19 6 -0.000000417 -0.000001714 -0.000000975 20 6 -0.000000235 -0.000000524 -0.000000288 21 6 -0.000000074 -0.000000728 -0.000000400 22 6 -0.000000108 -0.000001110 -0.000000567 23 6 -0.000000390 -0.000001270 -0.000000745 24 6 -0.000000465 -0.000001136 -0.000000764 25 6 -0.000000363 -0.000000775 -0.000000528 26 6 0.000000022 0.000000573 0.000000250 27 6 -0.000000155 0.000000448 0.000000052 28 6 -0.000000115 0.000000596 0.000000166 29 6 -0.000000048 0.000001007 0.000000356 30 6 0.000000139 0.000001136 0.000000484 31 6 0.000000217 0.000000872 0.000000491 32 1 0.000000895 -0.000001002 0.000000271 33 1 0.000000851 0.000000196 0.000000756 34 1 -0.000000138 -0.000000094 -0.000000194 35 1 -0.000000025 0.000000843 0.000000325 36 1 -0.000000000 0.000000113 0.000000041 37 1 0.000000042 -0.000000554 -0.000000198 38 1 -0.000000061 -0.000001250 -0.000000540 39 1 -0.000000583 -0.000001285 -0.000000907 40 1 -0.000000488 -0.000000591 -0.000000584 41 1 -0.000000239 0.000000158 -0.000000139 42 1 -0.000000036 0.000001140 0.000000407 43 1 0.000000246 0.000001394 0.000000723 44 1 0.000000566 0.000000425 0.000000551 45 1 0.000000446 0.000000031 0.000000374 46 1 -0.000000689 0.000000534 -0.000000299 47 1 -0.000000678 0.000000967 -0.000000117 48 1 -0.000000557 0.000000982 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000036 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= -1.64D-11 DEPred=-1.65D-11 R= 9.95D-01 Trust test= 9.95D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.41614759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.086778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976553 6.695305 2 9 0 -1.994933 10.815061 2.800227 3 9 0 2.386830 9.360413 -0.036203 4 8 0 1.081052 8.426430 4.479428 5 7 0 1.111855 11.203958 5.090588 6 7 0 2.122270 10.931490 5.941105 7 7 0 2.691551 12.622703 4.553001 8 7 0 -0.489684 7.380873 6.490438 9 7 0 3.765475 4.212457 11.970506 10 6 0 3.042658 11.807042 5.579353 11 6 0 1.468288 12.209236 4.271960 12 6 0 -0.110367 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366029 7.118856 3.456108 16 6 0 -1.475978 7.894149 5.808419 17 6 0 -2.183957 7.277349 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980411 4.692535 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115362 6.360411 10.059266 22 6 0 0.815479 5.786781 10.908721 23 6 0 2.015184 5.282240 10.387341 24 6 0 2.268702 5.360247 9.011654 25 6 0 1.328081 5.933239 8.170914 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185284 9.289561 1.978184 28 6 0 1.299775 9.720095 0.665690 29 6 0 0.335908 10.505879 0.054370 30 6 0 -0.782582 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999939 11.861966 6.080451 33 1 0 0.813877 12.605664 3.508086 34 1 0 0.898241 7.980063 5.329391 35 1 0 -2.211522 8.977191 4.142399 36 1 0 -2.733954 7.069983 8.957256 37 1 0 -1.029244 6.767125 10.479604 38 1 0 0.623770 5.734294 11.974972 39 1 0 3.197098 4.969609 8.608938 40 1 0 1.518944 5.987345 7.104984 41 1 0 1.958264 8.675605 2.423280 42 1 0 0.459449 10.823635 -0.974776 43 1 0 -1.569419 11.481993 0.371146 44 1 0 -0.941497 11.084443 4.839075 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485078 6.498886 3.638101 47 1 0 -2.260435 6.516988 3.635707 48 1 0 -1.365576 7.427189 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441301 3.879320 5.595374 2.844139 0.000000 6 N 5.930892 5.179771 6.185992 3.081552 1.348539 7 N 7.626719 5.320049 5.638811 4.495311 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374984 9 N 9.342828 12.683480 13.136330 9.004440 10.161499 10 C 7.211357 5.838226 6.160404 4.060329 2.081009 11 C 6.590722 4.012932 5.245930 3.808230 1.344537 12 C 4.083913 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712557 3.806262 5.595066 2.957217 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919588 18 C 2.540648 6.346714 8.770317 4.068560 5.337432 19 C 8.183196 11.567644 12.237238 7.970466 9.162651 20 C 3.979691 7.629874 9.467412 4.744954 6.048057 21 C 4.695276 8.721831 10.824947 6.069138 7.046544 22 C 6.069271 9.946340 11.620300 6.955149 7.955144 23 C 6.759253 10.210653 11.199102 6.757364 7.996146 24 C 6.292592 9.301365 9.893382 5.599381 7.131761 25 C 4.977813 7.982411 8.956743 4.461401 6.108653 26 C 5.260830 2.372493 3.623977 2.357390 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704997 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998599 6.913347 6.802452 4.783940 3.123112 33 H 6.772223 3.405398 5.056464 4.298940 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239777 35 H 2.843510 2.286067 6.225144 3.355290 4.111252 36 H 2.447741 7.244361 10.599567 6.036983 6.843327 37 H 4.419137 8.734482 11.356801 6.573337 7.301458 38 H 6.765954 10.809613 12.669864 7.977461 8.806259 39 H 7.118197 9.740000 9.730065 5.786200 7.456147 40 H 4.921977 7.361053 7.945274 3.610323 5.606832 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435040 44 H 4.146930 2.310669 6.149665 3.359328 2.072148 45 H 3.494176 3.840470 6.765642 2.719342 2.043445 46 H 4.204452 4.648769 5.471444 2.622216 5.176641 47 H 3.462246 4.386564 6.570012 3.939970 5.954553 48 H 4.608828 3.468111 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441953 6.430450 0.000000 9 N 9.176011 11.265208 7.627344 0.000000 10 C 1.320821 1.357194 5.735719 9.952236 0.000000 11 C 2.201448 1.321481 5.662895 11.335481 2.085588 12 C 2.431634 3.599816 3.369515 10.035493 3.470106 13 C 3.293712 4.409001 2.965451 10.001893 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169194 10.357338 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981745 17 C 6.028743 8.035898 2.305422 7.756029 7.344523 18 C 5.241283 7.365352 1.377538 6.858447 6.547156 19 C 8.243401 10.390256 6.482229 1.162473 9.104506 20 C 5.629726 7.866690 2.461138 5.389760 6.853452 21 C 6.546832 8.798523 3.730683 4.829848 7.727127 22 C 7.270002 9.520748 4.875019 3.508327 8.343022 23 C 7.189889 9.401031 5.085713 2.591209 8.169791 24 C 6.363054 8.532388 4.248312 3.508925 7.344444 25 C 5.530397 7.726400 2.867737 4.831033 6.645112 26 C 4.018409 4.363597 4.421632 11.335526 4.647800 27 C 4.390742 4.473070 5.177745 11.501342 4.770321 28 C 5.474850 5.047114 6.527006 12.814547 5.615788 29 C 6.166513 5.501607 7.202099 13.905516 6.288478 30 C 5.908063 5.408614 6.683597 13.778473 6.195503 31 C 4.902780 4.859088 5.358745 12.559741 5.424609 32 H 2.100201 2.150279 6.356492 9.657262 1.081898 33 H 3.230222 2.148906 6.155658 12.278860 3.145697 34 H 3.253208 5.037146 1.906146 8.155997 4.393947 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898646 8.925596 3.349417 7.712827 8.198731 37 H 6.918956 9.124513 4.072010 5.633689 8.123645 38 H 8.103326 10.334966 5.833619 3.490891 9.145120 39 H 6.619411 8.676177 4.888210 3.492344 7.480155 40 H 5.114996 7.205248 2.520748 5.645390 6.206297 41 H 4.182225 4.544558 4.920422 10.692765 4.576309 42 H 7.113791 6.226977 8.275438 14.906972 7.113133 43 H 6.704929 6.078240 7.445182 14.691916 6.964361 44 H 3.259530 3.955644 4.080143 10.965267 4.116266 45 H 2.520537 4.186044 2.760346 9.209026 3.749202 46 H 5.634719 6.959105 2.985590 9.629326 6.662574 47 H 6.634063 7.914755 3.468623 10.539987 7.738554 48 H 6.076980 6.932220 4.175830 11.318489 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206908 4.782677 4.811649 3.912250 4.669290 18 C 6.669243 4.379704 4.263925 3.667474 4.342976 19 C 10.374137 8.959120 8.918852 8.913628 9.256474 20 C 7.385883 5.359524 5.276054 4.929758 5.473958 21 C 8.379118 6.405313 6.522875 6.142223 6.763217 22 C 9.258546 7.483791 7.588471 7.339785 7.878759 23 C 9.256363 7.670942 7.620079 7.537317 7.927657 24 C 8.367437 6.824745 6.587925 6.593405 6.867901 25 C 7.389833 5.626445 5.332761 5.231843 5.558175 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661341 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396478 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125439 5.740512 5.870935 4.948540 5.668883 37 H 8.624911 6.561747 6.816848 6.309127 7.040358 38 H 10.098241 8.346800 8.551327 8.271061 8.857050 39 H 8.614543 7.279946 6.928155 7.069163 7.210620 40 H 6.836703 5.136354 4.614103 4.607223 4.787241 41 H 4.017990 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983913 8.545678 12.898017 9.538873 30 C 5.869154 8.214588 7.958937 12.719735 9.088214 31 C 4.527861 6.852907 6.606898 11.480081 7.760466 32 H 6.767809 7.946083 7.060205 8.903365 7.156353 33 H 5.721306 7.616507 7.214020 11.287455 8.078930 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776598 8.662070 13.615030 9.866118 44 H 3.376874 5.133296 5.001510 9.872620 6.121872 45 H 2.554098 3.920869 3.531981 8.118962 4.475597 46 H 2.763860 4.791782 4.182565 8.565560 5.078197 47 H 2.689354 4.480414 4.393032 9.430159 5.579017 48 H 3.434340 5.703710 5.399250 10.233838 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070253 9.022088 7.912764 6.702742 27 C 8.693417 9.600038 9.352074 8.129146 7.045225 28 C 10.076178 10.982950 10.710596 9.465845 8.406513 29 C 10.839118 11.845539 11.699430 10.509337 9.368656 30 C 10.323069 11.429508 11.446311 10.350887 9.121102 31 C 8.969703 10.100046 10.178342 9.135335 7.873685 32 H 7.939381 8.388137 8.110570 7.339038 6.830714 33 H 9.098606 10.063129 10.119280 9.214220 8.156447 34 H 5.101214 5.995520 5.840263 4.722358 3.528244 35 H 6.800790 8.069979 8.397440 7.540845 6.166309 36 H 2.928300 4.248917 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657045 7.382049 6.399453 42 H 11.916412 12.911784 12.736761 11.526092 10.407408 43 H 11.054617 12.213258 12.313021 11.263451 10.001028 44 H 7.088680 8.245775 8.555162 7.777032 6.541181 45 H 5.419225 6.517940 6.812317 6.091336 4.901683 46 H 6.433290 7.420273 7.299574 6.144500 4.914661 47 H 6.774066 7.930396 8.086413 7.124040 5.812599 48 H 7.826016 8.928281 8.927709 7.816111 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418577 7.181765 7.195445 33 H 3.147788 3.670842 4.079439 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294822 8.306287 9.593964 10.024510 9.210500 37 H 8.335465 9.140075 10.509866 11.159186 10.518682 38 H 10.049664 10.625017 12.010139 12.843349 12.381210 39 H 8.134275 8.165555 9.447864 10.583823 10.567435 40 H 5.881503 6.107376 7.446205 8.457415 8.301880 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732559 5.438118 5.221129 47 H 4.004046 4.723084 5.635245 5.956359 5.402244 48 H 2.662851 3.187453 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025315 4.971967 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751252 8.539574 5.213683 5.205115 37 H 9.141898 8.402537 9.278346 5.631262 6.814862 38 H 11.035686 9.148347 10.905962 7.020154 8.938929 39 H 9.429381 7.385282 9.487242 5.010290 8.078604 40 H 7.113877 6.458806 7.565510 2.740242 5.624274 41 H 3.368889 5.262721 4.234595 3.170632 4.520337 42 H 3.389604 7.961748 4.837075 6.929716 6.060440 43 H 2.135748 7.984879 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246116 7.405611 6.244752 2.639681 3.062176 47 H 4.424437 8.587074 6.821998 3.871225 2.512315 48 H 3.062605 7.870490 5.725148 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801810 10.083005 7.316521 5.416465 42 H 11.087515 12.242317 13.914897 11.559062 9.476009 43 H 9.723336 11.167036 13.133731 11.532217 9.223541 44 H 6.023970 7.103697 9.055119 8.290418 6.096599 45 H 4.826021 5.525797 7.338634 6.660708 4.587138 46 H 5.803189 6.868350 8.444972 6.372309 4.036961 47 H 5.371118 6.958256 8.858588 7.544009 5.157529 48 H 6.700440 8.105764 9.917401 8.081599 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490532 6.393295 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613289948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3047 2474. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000040 0.000000547 0.000000269 2 9 0.000000333 0.000001040 0.000000630 3 9 -0.000000294 0.000000490 -0.000000048 4 8 -0.000000064 -0.000000030 -0.000000104 5 7 0.000000549 -0.000000331 0.000000516 6 7 0.000000530 -0.000000390 0.000000224 7 7 0.000001171 -0.000000435 0.000000606 8 7 -0.000000122 0.000000018 -0.000000210 9 7 -0.000000475 -0.000002011 -0.000001137 10 6 0.000000816 -0.000000615 0.000000246 11 6 0.000000740 -0.000000110 0.000000643 12 6 0.000000490 0.000000226 0.000000364 13 6 -0.000000002 0.000000362 0.000000173 14 6 -0.000000144 0.000000565 0.000000113 15 6 -0.000000558 0.000000815 -0.000000088 16 6 -0.000000166 0.000000388 0.000000113 17 6 -0.000000142 0.000000162 0.000000015 18 6 -0.000000169 -0.000000088 -0.000000184 19 6 -0.000000350 -0.000001719 -0.000000895 20 6 -0.000000187 -0.000000552 -0.000000401 21 6 -0.000000132 -0.000000727 -0.000000316 22 6 -0.000000213 -0.000001112 -0.000000526 23 6 -0.000000286 -0.000001342 -0.000000743 24 6 -0.000000421 -0.000001105 -0.000000764 25 6 -0.000000396 -0.000000700 -0.000000605 26 6 0.000000013 0.000000554 0.000000216 27 6 -0.000000129 0.000000411 0.000000067 28 6 -0.000000189 0.000000667 0.000000103 29 6 0.000000000 0.000000969 0.000000363 30 6 0.000000140 0.000001113 0.000000565 31 6 0.000000118 0.000000936 0.000000449 32 1 0.000000846 -0.000001016 0.000000248 33 1 0.000000777 0.000000280 0.000000631 34 1 -0.000000149 -0.000000130 -0.000000116 35 1 -0.000000003 0.000000881 0.000000317 36 1 -0.000000045 0.000000117 0.000000004 37 1 0.000000040 -0.000000606 -0.000000188 38 1 -0.000000086 -0.000001269 -0.000000527 39 1 -0.000000563 -0.000001265 -0.000000923 40 1 -0.000000451 -0.000000584 -0.000000563 41 1 -0.000000249 0.000000153 -0.000000114 42 1 -0.000000041 0.000001143 0.000000409 43 1 0.000000250 0.000001394 0.000000714 44 1 0.000000572 0.000000430 0.000000607 45 1 0.000000457 0.000000007 0.000000318 46 1 -0.000000651 0.000000532 -0.000000287 47 1 -0.000000652 0.000000971 -0.000000126 48 1 -0.000000553 0.000000967 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000036 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 3.05D-11 DEPred=-1.09D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.50064877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.152629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695306 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111864 11.203953 5.090589 6 7 0 2.122267 10.931486 5.941120 7 7 0 2.691581 12.622673 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765485 4.212474 11.970505 10 6 0 3.042668 11.807023 5.579365 11 6 0 1.468316 12.209215 4.271950 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342783 4.378978 15 6 0 -1.366040 7.118864 3.456111 16 6 0 -1.475982 7.894155 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031823 7.769172 19 6 0 2.980419 4.692549 11.260193 20 6 0 0.122898 6.437263 8.679396 21 6 0 -0.115381 6.360371 10.059261 22 6 0 0.815462 5.786745 10.908716 23 6 0 2.015189 5.282249 10.387340 24 6 0 2.268725 5.360298 9.011660 25 6 0 1.328101 5.933286 8.170920 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505873 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999944 11.861944 6.080472 33 1 0 0.813917 12.605640 3.508064 34 1 0 0.898236 7.980067 5.329392 35 1 0 -2.211526 8.977201 4.142405 36 1 0 -2.733959 7.069974 8.957255 37 1 0 -1.029281 6.767048 10.479597 38 1 0 0.623738 5.734225 11.974962 39 1 0 3.197137 4.969695 8.608947 40 1 0 1.518978 5.987423 7.104994 41 1 0 1.958256 8.675599 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084454 4.839069 45 1 0 -0.251449 10.109602 6.148625 46 1 0 -0.485090 6.498893 3.638100 47 1 0 -2.260447 6.516998 3.635713 48 1 0 -1.365591 7.427197 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879327 5.595377 2.844134 0.000000 6 N 5.930892 5.179779 6.186013 3.081556 1.348539 7 N 7.626730 5.320063 5.638804 4.495295 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683479 13.136324 9.004437 10.161483 10 C 7.211360 5.838237 6.160419 4.060322 2.081009 11 C 6.590738 4.012944 5.245915 3.808212 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919595 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237233 7.970462 9.162636 20 C 3.979691 7.629876 9.467409 4.744953 6.048052 21 C 4.695275 8.721846 10.824957 6.069151 7.046568 22 C 6.069271 9.946352 11.620307 6.955158 7.955162 23 C 6.759254 10.210653 11.199098 6.757362 7.996134 24 C 6.292594 9.301354 9.893365 5.599364 7.131720 25 C 4.977815 7.982398 8.956727 4.461382 6.108612 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998598 6.913358 6.802475 4.783937 3.123112 33 H 6.772245 3.405412 5.056429 4.298918 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843336 37 H 4.419135 8.734509 11.356821 6.573361 7.301509 38 H 6.765952 10.809632 12.669878 7.977477 8.806292 39 H 7.118199 9.739979 9.730037 5.786172 7.456084 40 H 4.921981 7.361029 7.945244 3.610284 5.606761 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146950 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471438 2.622217 5.176638 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175989 11.265173 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952201 0.000000 11 C 2.201448 1.321481 5.662886 11.335458 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925269 3.169196 10.357343 6.776706 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028740 8.035904 2.305422 7.756031 7.344522 18 C 5.241275 7.365346 1.377538 6.858448 6.547145 19 C 8.243379 10.390224 6.482229 1.162473 9.104473 20 C 5.629714 7.866676 2.461138 5.389761 6.853435 21 C 6.546850 8.798545 3.730687 4.829848 7.727144 22 C 7.270014 9.520761 4.875022 3.508327 8.343031 23 C 7.189869 9.401004 5.085714 2.591209 8.169762 24 C 6.363003 8.532325 4.248310 3.508925 7.344379 25 C 5.530345 7.726341 2.867733 4.831033 6.645050 26 C 4.018422 4.363596 4.421631 11.335523 4.647808 27 C 4.390760 4.473063 5.177743 11.501338 4.770331 28 C 5.474870 5.047112 6.527005 12.814542 5.615803 29 C 6.166532 5.501613 7.202098 13.905512 6.288496 30 C 5.908078 5.408625 6.683597 13.778470 6.195520 31 C 4.902793 4.859097 5.358745 12.559739 5.424621 32 H 2.100200 2.150279 6.356475 9.657218 1.081898 33 H 3.230222 2.148906 6.155652 12.278839 3.145697 34 H 3.253204 5.037128 1.906144 8.155995 4.393935 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898643 8.925605 3.349417 7.712831 8.198731 37 H 6.919001 9.124568 4.072017 5.633688 8.123693 38 H 8.103355 10.335001 5.833623 3.490891 9.145149 39 H 6.619335 8.676081 4.888206 3.492345 7.480059 40 H 5.114912 7.205153 2.520741 5.645390 6.206200 41 H 4.182242 4.544542 4.920420 10.692759 4.576314 42 H 7.113811 6.226984 8.275437 14.906967 7.113152 43 H 6.704943 6.078256 7.445182 14.691913 6.964379 44 H 3.259528 3.955648 4.080148 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209026 3.749200 46 H 5.634723 6.959091 2.985594 9.629333 6.662569 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076988 6.932216 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669242 4.379710 4.263927 3.667474 4.342975 19 C 10.374115 8.959118 8.918850 8.913629 9.256479 20 C 7.385876 5.359527 5.276054 4.929758 5.473959 21 C 8.379143 6.405339 6.522889 6.142228 6.763213 22 C 9.258563 7.483812 7.588482 7.339788 7.878757 23 C 9.256346 7.670942 7.620078 7.537317 7.927661 24 C 8.367388 6.824723 6.587911 6.593402 6.867910 25 C 7.389785 5.626421 5.332745 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385123 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904203 34 H 4.396461 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125453 5.740524 5.870939 4.948540 5.668877 37 H 8.624967 6.561794 6.816874 6.309136 7.040350 38 H 10.098277 8.346833 8.551345 8.271067 8.857045 39 H 8.614466 7.279908 6.928131 7.069157 7.210633 40 H 6.836623 5.136307 4.614071 4.607216 4.787258 41 H 4.017969 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512409 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538873 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767801 7.946077 7.060191 8.903324 7.156331 33 H 5.721309 7.616525 7.214024 11.287438 8.078927 34 H 2.423585 4.171092 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776603 8.662072 13.615028 9.866119 44 H 3.376882 5.133314 5.001522 9.872621 6.121881 45 H 2.554099 3.920880 3.531988 8.118963 4.475602 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480406 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912750 6.702727 27 C 8.693428 9.600046 9.352071 8.129130 7.045208 28 C 10.076189 10.982959 10.710593 9.465829 8.406497 29 C 10.839130 11.845549 11.699427 10.509322 9.368641 30 C 10.323082 11.429519 11.446309 10.350874 9.121088 31 C 8.969717 10.100057 10.178342 9.135322 7.873671 32 H 7.939394 8.388141 8.110534 7.338964 6.830645 33 H 9.098635 10.063150 10.119267 9.214175 8.156404 34 H 5.101225 5.995529 5.840261 4.722343 3.528226 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036266 8.657041 7.382031 6.399435 42 H 11.916423 12.911793 12.736758 11.526077 10.407393 43 H 11.054631 12.213269 12.313020 11.263438 10.001015 44 H 7.088711 8.245799 8.555165 7.777015 6.541163 45 H 5.419255 6.517964 6.812320 6.091317 4.901661 46 H 6.433287 7.420272 7.299579 6.144512 4.914674 47 H 6.774054 7.930388 8.086417 7.124054 5.812615 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181788 7.195465 33 H 3.147771 3.670812 4.079409 4.070079 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335490 9.140097 10.509888 11.159209 10.518707 38 H 10.049681 10.625033 12.010155 12.843366 12.381228 39 H 8.134250 8.165527 9.447837 10.583798 10.567410 40 H 5.881473 6.107344 7.446175 8.457388 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732552 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187452 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025304 4.971948 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751246 8.539596 5.213684 5.205115 37 H 9.141924 8.402582 9.278406 5.631283 6.814872 38 H 11.035705 9.148373 10.906002 7.020167 8.938935 39 H 9.429357 7.385173 9.487171 5.010266 8.078597 40 H 7.113851 6.458703 7.565436 2.740204 5.624266 41 H 3.368889 5.262733 4.234560 3.170632 4.520337 42 H 3.389604 7.961773 4.837056 6.929716 6.060441 43 H 2.135748 7.984900 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244733 2.639685 3.062175 47 H 4.424435 8.587071 6.821992 3.871227 2.512316 48 H 3.062600 7.870496 5.725135 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801831 10.083020 7.316492 5.416431 42 H 11.087517 12.242340 13.914914 11.559036 9.475983 43 H 9.723341 11.167062 13.133749 11.532195 9.223517 44 H 6.023990 7.103750 9.055156 8.290385 6.096561 45 H 4.826033 5.525849 7.338670 6.660674 4.587093 46 H 5.803184 6.868342 8.444967 6.372327 4.036984 47 H 5.371108 6.958235 8.858573 7.544032 5.157559 48 H 6.700435 8.105759 9.917398 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393288 6.056408 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615844773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1614 1396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000089 0.000000621 0.000000158 2 9 0.000000284 0.000001073 0.000000647 3 9 -0.000000326 0.000000509 -0.000000030 4 8 -0.000000150 0.000000014 -0.000000080 5 7 0.000000639 0.000000048 0.000000310 6 7 0.000000785 -0.000000692 0.000000345 7 7 0.000000678 -0.000000452 0.000000539 8 7 -0.000000248 0.000000009 -0.000000057 9 7 -0.000000482 -0.000002002 -0.000001134 10 6 0.000000833 -0.000000668 0.000000362 11 6 0.000000888 0.000000047 0.000000469 12 6 0.000000354 0.000000113 0.000000412 13 6 0.000000078 0.000000275 0.000000142 14 6 -0.000000147 0.000000670 0.000000140 15 6 -0.000000509 0.000000747 -0.000000104 16 6 -0.000000043 0.000000363 -0.000000015 17 6 0.000000014 0.000000128 -0.000000002 18 6 -0.000000131 -0.000000175 -0.000000099 19 6 -0.000000143 -0.000001878 -0.000000726 20 6 -0.000000227 -0.000000526 -0.000000294 21 6 -0.000000094 -0.000000700 -0.000000475 22 6 -0.000000285 -0.000001027 -0.000000501 23 6 -0.000000475 -0.000001223 -0.000000830 24 6 -0.000000440 -0.000001127 -0.000000960 25 6 -0.000000439 -0.000000740 -0.000000537 26 6 0.000000019 0.000000580 0.000000246 27 6 -0.000000137 0.000000440 0.000000042 28 6 -0.000000127 0.000000610 0.000000156 29 6 -0.000000042 0.000001001 0.000000365 30 6 0.000000148 0.000001131 0.000000487 31 6 0.000000195 0.000000889 0.000000479 32 1 0.000000883 -0.000001019 0.000000277 33 1 0.000000837 0.000000198 0.000000760 34 1 -0.000000149 -0.000000097 -0.000000183 35 1 -0.000000023 0.000000850 0.000000323 36 1 0.000000001 0.000000119 0.000000030 37 1 0.000000070 -0.000000550 -0.000000191 38 1 -0.000000035 -0.000001246 -0.000000501 39 1 -0.000000559 -0.000001322 -0.000000898 40 1 -0.000000484 -0.000000615 -0.000000569 41 1 -0.000000242 0.000000157 -0.000000134 42 1 -0.000000036 0.000001141 0.000000409 43 1 0.000000246 0.000001393 0.000000723 44 1 0.000000567 0.000000424 0.000000556 45 1 0.000000451 0.000000027 0.000000385 46 1 -0.000000679 0.000000532 -0.000000297 47 1 -0.000000672 0.000000970 -0.000000119 48 1 -0.000000555 0.000000982 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000057 Search for a local minimum. Step number 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= 5.91D-12 DEPred=-1.15D-11 R=-5.13D-01 Trust test=-5.13D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.93467520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.289062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964476 7.976553 6.695303 2 9 0 -1.994933 10.815057 2.800227 3 9 0 2.386838 9.360423 -0.036200 4 8 0 1.081054 8.426428 4.479427 5 7 0 1.111849 11.203959 5.090589 6 7 0 2.122271 10.931489 5.941099 7 7 0 2.691534 12.622718 4.553008 8 7 0 -0.489683 7.380867 6.490435 9 7 0 3.765472 4.212452 11.970506 10 6 0 3.042651 11.807049 5.579350 11 6 0 1.468272 12.209247 4.271969 12 6 0 -0.110369 10.433904 5.116129 13 6 0 -0.055270 9.193675 4.184159 14 6 0 -1.352869 8.342771 4.378972 15 6 0 -1.366022 7.118851 3.456105 16 6 0 -1.475977 7.894144 5.808416 17 6 0 -2.183955 7.277350 8.050467 18 6 0 -0.864671 7.031821 7.769169 19 6 0 2.980409 4.692530 11.260194 20 6 0 0.122899 6.437259 8.679395 21 6 0 -0.115348 6.360440 10.059269 22 6 0 0.815492 5.786810 10.908725 23 6 0 2.015182 5.282236 10.387340 24 6 0 2.268687 5.360213 9.011650 25 6 0 1.328067 5.933207 8.170909 26 6 0 0.068885 9.646685 2.734786 27 6 0 1.185288 9.289565 1.978186 28 6 0 1.299781 9.720101 0.665693 29 6 0 0.335912 10.505884 0.054373 30 6 0 -0.782579 10.869139 0.796873 31 6 0 -0.895169 10.438611 2.108434 32 1 0 3.999934 11.861975 6.080444 33 1 0 0.813855 12.605678 3.508102 34 1 0 0.898242 7.980060 5.329390 35 1 0 -2.211521 8.977184 4.142395 36 1 0 -2.733951 7.069986 8.957256 37 1 0 -1.029217 6.767181 10.479609 38 1 0 0.623795 5.734348 11.974979 39 1 0 3.197071 4.969550 8.608931 40 1 0 1.518918 5.987290 7.104976 41 1 0 1.958269 8.675609 2.423282 42 1 0 0.459455 10.823643 -0.974772 43 1 0 -1.569417 11.481994 0.371148 44 1 0 -0.941502 11.084436 4.839077 45 1 0 -0.251446 10.109588 6.148629 46 1 0 -0.485071 6.498882 3.638100 47 1 0 -2.260428 6.516982 3.635701 48 1 0 -1.365567 7.427185 2.407761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916171 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441295 3.879317 5.595372 2.844142 0.000000 6 N 5.930891 5.179768 6.185979 3.081549 1.348539 7 N 7.626712 5.320042 5.638815 4.495321 2.190268 8 N 2.553706 5.260900 7.402025 2.757638 4.374986 9 N 9.342828 12.683480 13.136332 9.004441 10.161503 10 C 7.211354 5.838221 6.160395 4.060332 2.081009 11 C 6.590713 4.012926 5.245939 3.808240 1.344537 12 C 4.083906 3.010026 5.825366 2.419677 1.444803 13 C 4.031217 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712561 3.806263 5.595068 2.957216 5.049702 16 C 1.734644 4.224955 7.157572 2.930520 4.262276 17 C 1.713058 6.333729 9.519743 4.973227 5.919583 18 C 2.540648 6.346712 8.770318 4.068560 5.337430 19 C 8.183196 11.567644 12.237240 7.970466 9.162655 20 C 3.979691 7.629872 9.467412 4.744954 6.048056 21 C 4.695277 8.721819 10.824939 6.069128 7.046521 22 C 6.069272 9.946330 11.620293 6.955140 7.955126 23 C 6.759252 10.210652 11.199103 6.757365 7.996148 24 C 6.292590 9.301373 9.893392 5.599391 7.131785 25 C 4.977811 7.982419 8.956754 4.461413 6.108678 26 C 5.260829 2.372493 3.623977 2.357390 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654771 28 C 7.588152 4.075574 1.343024 4.033113 4.670852 29 C 7.835307 3.614989 2.350868 4.945754 5.143234 30 C 6.922370 2.342254 3.607692 4.795954 4.704994 31 C 5.602065 1.352690 4.066142 3.684555 3.675205 32 H 7.998598 6.913341 6.802438 4.783941 3.123112 33 H 6.772211 3.405393 5.056484 4.298953 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239781 35 H 2.843509 2.286067 6.225144 3.355290 4.111251 36 H 2.447742 7.244357 10.599567 6.036982 6.843320 37 H 4.419138 8.734461 11.356785 6.573319 7.301418 38 H 6.765955 10.809598 12.669852 7.977448 8.806229 39 H 7.118195 9.740015 9.730083 5.786219 7.456187 40 H 4.921974 7.361069 7.945294 3.610350 5.606879 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112190 43 H 7.364051 2.554662 4.507654 5.765365 5.435036 44 H 4.146919 2.310669 6.149666 3.359328 2.072147 45 H 3.494170 3.840472 6.765640 2.719341 2.043446 46 H 4.204456 4.648771 5.471449 2.622216 5.176643 47 H 3.462252 4.386565 6.570014 3.939970 5.954554 48 H 4.608832 3.468113 4.877591 3.358012 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441957 6.430456 0.000000 9 N 9.176019 11.265221 7.627345 0.000000 10 C 1.320821 1.357194 5.735725 9.952249 0.000000 11 C 2.201448 1.321481 5.662899 11.335490 2.085588 12 C 2.431635 3.599816 3.369514 10.035492 3.470107 13 C 3.293709 4.409004 2.965450 10.001893 4.286420 14 C 4.606332 5.891132 2.475606 10.044319 5.723874 15 C 5.734072 6.925280 3.169192 10.357337 6.776708 16 C 4.710674 6.426789 1.304369 8.888138 5.981747 17 C 6.028743 8.035893 2.305422 7.756029 7.344522 18 C 5.241285 7.365353 1.377538 6.858447 6.547158 19 C 8.243408 10.390268 6.482229 1.162473 9.104518 20 C 5.629729 7.866693 2.461138 5.389760 6.853457 21 C 6.546811 8.798501 3.730680 4.829849 7.727107 22 C 7.269986 9.520730 4.875017 3.508328 8.343006 23 C 7.189894 9.401040 5.085713 2.591209 8.169801 24 C 6.363083 8.532424 4.248314 3.508925 7.344481 25 C 5.530428 7.726436 2.867740 4.831033 6.645149 26 C 4.018402 4.363599 4.421632 11.335527 4.647796 27 C 4.390732 4.473074 5.177746 11.501343 4.770315 28 C 5.474839 5.047116 6.527007 12.814548 5.615780 29 C 6.166503 5.501605 7.202099 13.905517 6.288469 30 C 5.908054 5.408610 6.683597 13.778474 6.195495 31 C 4.902774 4.859085 5.358745 12.559742 5.424602 32 H 2.100200 2.150279 6.356499 9.657278 1.081898 33 H 3.230222 2.148906 6.155661 12.278867 3.145697 34 H 3.253209 5.037156 1.906147 8.155998 4.393953 35 H 5.082951 6.123599 3.320579 10.941044 6.138347 36 H 6.898644 8.925588 3.349417 7.712825 8.198728 37 H 6.918916 9.124467 4.072004 5.633690 8.123602 38 H 8.103296 10.334933 5.833616 3.490891 9.145088 39 H 6.619458 8.676235 4.888213 3.492344 7.480214 40 H 5.115051 7.205309 2.520754 5.645391 6.206359 41 H 4.182215 4.544566 4.920423 10.692766 4.576305 42 H 7.113780 6.226974 8.275439 14.906973 7.113123 43 H 6.704921 6.078232 7.445182 14.691916 6.964352 44 H 3.259531 3.955641 4.080140 10.965265 4.116266 45 H 2.520540 4.186044 2.760345 9.209023 3.749204 46 H 5.634717 6.959112 2.985588 9.629324 6.662576 47 H 6.634062 7.914758 3.468622 10.539986 7.738555 48 H 6.076976 6.932223 4.175828 11.318488 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379728 1.552343 0.000000 14 C 4.787476 2.541662 1.563891 0.000000 15 C 5.883110 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206900 4.782670 4.811646 3.912250 4.669293 18 C 6.669241 4.379699 4.263923 3.667474 4.342977 19 C 10.374144 8.959119 8.918852 8.913628 9.256473 20 C 7.385884 5.359520 5.276052 4.929757 5.473958 21 C 8.379094 6.405292 6.522863 6.142220 6.763220 22 C 9.258528 7.483774 7.588461 7.339782 7.878761 23 C 9.256368 7.670940 7.620078 7.537316 7.927656 24 C 8.367466 6.824758 6.587934 6.593407 6.867896 25 C 7.389862 5.626460 5.332772 5.231845 5.558169 26 C 3.299688 2.514486 1.523586 2.534744 2.994863 27 C 3.723716 3.582586 2.532686 3.619729 3.661342 28 C 4.385141 4.722755 3.806953 4.766764 4.653967 29 C 4.687409 5.081901 4.350867 5.121836 5.093167 30 C 4.351841 4.392866 3.848359 4.420317 4.634283 31 C 3.660859 3.108402 2.562017 3.123681 3.613686 32 H 3.130573 4.456892 5.211564 6.628145 7.627441 33 H 1.081163 2.855966 3.585275 4.860606 5.904222 34 H 4.396487 2.661603 1.921875 2.470295 3.062314 35 H 4.899377 2.735878 2.167494 1.093495 2.153894 36 H 8.125429 5.740504 5.870932 4.948541 5.668887 37 H 8.624867 6.561711 6.816828 6.309121 7.040364 38 H 10.098208 8.346774 8.551313 8.271057 8.857055 39 H 8.614591 7.279971 6.928172 7.069167 7.210612 40 H 6.836756 5.136386 4.614125 4.607228 4.787230 41 H 4.018001 3.823910 2.724596 3.859941 3.813284 42 H 5.519593 6.129900 5.434732 6.172668 6.057270 43 H 4.997285 5.073673 4.697669 5.095515 5.347461 44 H 2.719158 1.091206 2.188447 2.810276 4.221219 45 H 3.299674 1.091393 2.176355 2.732482 4.175700 46 H 6.068410 4.220114 2.782952 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862937 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594640 2.534340 1.468778 4.227287 0.000000 21 C 4.719461 3.025747 2.501358 3.715892 1.402396 22 C 5.975352 4.403184 3.772242 2.451090 2.423361 23 C 6.322721 5.203288 4.267250 1.428736 2.798551 24 C 5.541120 4.942196 3.762441 2.451183 2.423804 25 C 4.158041 3.762383 2.485246 3.716610 1.401805 26 C 3.860726 6.240633 5.749266 10.281206 6.755865 27 C 4.868285 7.230035 6.544863 10.512415 7.360063 28 C 6.122626 8.522813 7.897536 11.846706 8.739653 29 C 6.573670 8.983912 8.545677 12.898018 9.538873 30 C 5.869153 8.214586 7.958936 12.719735 9.088213 31 C 4.527861 6.852905 6.606896 11.480081 7.760465 32 H 6.767812 7.946084 7.060210 8.903380 7.156360 33 H 5.721305 7.616497 7.214016 11.287462 8.078929 34 H 2.423585 4.171091 3.155874 7.093497 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215223 6.603765 2.939242 37 H 4.825939 2.737594 2.728295 4.581549 2.162635 38 H 6.862962 5.066172 4.646267 2.673935 3.406736 39 H 6.183325 5.881603 4.632052 2.674487 3.407296 40 H 3.779756 4.033544 2.685832 4.591099 2.151775 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638030 10.050809 9.622252 13.915465 10.609269 43 H 6.515005 8.776596 8.662068 13.615030 9.866117 44 H 3.376869 5.133285 5.001503 9.872617 6.121866 45 H 2.554097 3.920861 3.531975 8.118959 4.475591 46 H 2.763860 4.791785 4.182565 8.565558 5.078197 47 H 2.689355 4.480420 4.393035 9.430158 5.579019 48 H 3.434341 5.703713 5.399250 10.233836 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030031 9.070244 9.022088 7.912773 6.702752 27 C 8.693407 9.600030 9.352074 8.129156 7.045236 28 C 10.076169 10.982942 10.710596 9.465854 8.406524 29 C 10.839109 11.845531 11.699430 10.509346 9.368666 30 C 10.323059 11.429499 11.446310 10.350896 9.121111 31 C 8.969692 10.100037 10.178342 9.135343 7.873694 32 H 7.939362 8.388122 8.110583 7.339080 6.830755 33 H 9.098582 10.063110 10.119284 9.214246 8.156473 34 H 5.101205 5.995513 5.840263 4.722367 3.528256 35 H 6.800786 8.069976 8.397440 7.540847 6.166312 36 H 2.928305 4.248919 5.272139 5.287028 4.290757 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244282 9.036252 8.657046 7.382059 6.399464 42 H 11.916402 12.911776 12.736761 11.526101 10.407418 43 H 11.054606 12.213249 12.313020 11.263459 10.001036 44 H 7.088657 8.245756 8.555158 7.777043 6.541193 45 H 5.419201 6.517920 6.812313 6.091348 4.901698 46 H 6.433294 7.420276 7.299572 6.144492 4.914653 47 H 6.774076 7.930404 8.086413 7.124031 5.812590 48 H 7.826018 8.928283 8.927707 7.816106 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617302 5.600718 6.418565 7.181752 7.195435 33 H 3.147799 3.670860 4.079457 4.070112 3.593736 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294820 8.306286 9.593963 10.024509 9.210498 37 H 8.335446 9.140058 10.509849 11.159168 10.518663 38 H 10.049650 10.625004 12.010126 12.843336 12.381196 39 H 8.134292 8.165573 9.447882 10.583840 10.567450 40 H 5.881524 6.107398 7.446225 8.457434 8.301898 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991178 4.929695 4.985971 4.051053 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321371 3.651483 4.732563 5.438122 5.221132 47 H 4.004046 4.723085 5.635247 5.956361 5.402245 48 H 2.662852 3.187453 3.923818 4.232240 3.844722 31 32 33 34 35 31 C 0.000000 32 H 6.462574 0.000000 33 H 3.094514 4.161867 0.000000 34 H 4.431180 5.025320 4.971977 0.000000 35 H 2.829408 7.117599 4.766675 3.474743 0.000000 36 H 7.850804 8.751252 8.539561 5.213682 5.205116 37 H 9.141879 8.402496 9.278301 5.631246 6.814854 38 H 11.035672 9.148315 10.905930 7.020142 8.938924 39 H 9.429396 7.385347 9.487287 5.010306 8.078609 40 H 7.113896 6.458872 7.565559 2.740269 5.624280 41 H 3.368889 5.262713 4.234615 3.170632 4.520337 42 H 3.389604 7.961734 4.837088 6.929716 6.060439 43 H 2.135748 7.984868 4.096722 6.552637 4.572601 44 H 2.806359 5.153964 2.677116 3.641733 2.557113 45 H 4.104365 4.598885 3.786517 2.554961 3.024765 46 H 4.246118 7.405611 6.244763 2.639679 3.062176 47 H 4.424438 8.587075 6.822002 3.871224 2.512314 48 H 3.062607 7.870487 5.725157 3.737167 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305507 0.000000 38 H 4.707975 2.456690 0.000000 39 H 6.301601 4.959075 4.305455 0.000000 40 H 4.763409 4.299927 4.958039 2.472624 0.000000 41 H 8.202913 8.801794 10.082993 7.316540 5.416489 42 H 11.087515 12.242299 13.914884 11.559079 9.476028 43 H 9.723334 11.167017 13.133716 11.532233 9.223558 44 H 6.023959 7.103660 9.055092 8.290441 6.096627 45 H 4.826013 5.525758 7.338605 6.660732 4.587171 46 H 5.803193 6.868357 8.444977 6.372298 4.036946 47 H 5.371125 6.958273 8.858601 7.543994 5.157509 48 H 6.700444 8.105767 9.917404 8.081592 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490535 6.393299 6.056417 4.762140 4.403922 47 H 4.891528 6.870339 5.982152 4.904010 4.822616 48 H 3.550591 5.129149 4.542117 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612533499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000041 0.000011 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2434 618. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 0.000000535 0.000000289 2 9 0.000000363 0.000001023 0.000000617 3 9 -0.000000280 0.000000480 -0.000000056 4 8 -0.000000060 -0.000000033 -0.000000090 5 7 0.000000659 -0.000000336 0.000000566 6 7 0.000000398 -0.000000321 0.000000187 7 7 0.000001245 -0.000000366 0.000000507 8 7 -0.000000065 -0.000000008 -0.000000180 9 7 -0.000000442 -0.000002040 -0.000001109 10 6 0.000000796 -0.000000701 0.000000306 11 6 0.000000597 -0.000000205 0.000000670 12 6 0.000000562 0.000000275 0.000000342 13 6 -0.000000003 0.000000394 0.000000181 14 6 -0.000000141 0.000000495 0.000000086 15 6 -0.000000577 0.000000846 -0.000000086 16 6 -0.000000292 0.000000431 0.000000149 17 6 -0.000000135 0.000000174 0.000000013 18 6 -0.000000151 -0.000000069 -0.000000242 19 6 -0.000000517 -0.000001596 -0.000001041 20 6 -0.000000181 -0.000000546 -0.000000468 21 6 -0.000000096 -0.000000750 -0.000000256 22 6 -0.000000139 -0.000001158 -0.000000546 23 6 -0.000000235 -0.000001374 -0.000000740 24 6 -0.000000425 -0.000001104 -0.000000629 25 6 -0.000000385 -0.000000698 -0.000000586 26 6 0.000000027 0.000000535 0.000000198 27 6 -0.000000140 0.000000403 0.000000092 28 6 -0.000000206 0.000000685 0.000000079 29 6 0.000000021 0.000000955 0.000000356 30 6 0.000000119 0.000001112 0.000000612 31 6 0.000000085 0.000000950 0.000000439 32 1 0.000000883 -0.000001007 0.000000262 33 1 0.000000805 0.000000296 0.000000634 34 1 -0.000000145 -0.000000136 -0.000000110 35 1 0.000000004 0.000000891 0.000000319 36 1 -0.000000085 0.000000112 0.000000007 37 1 0.000000015 -0.000000626 -0.000000181 38 1 -0.000000101 -0.000001279 -0.000000554 39 1 -0.000000578 -0.000001240 -0.000000926 40 1 -0.000000431 -0.000000577 -0.000000562 41 1 -0.000000261 0.000000155 -0.000000107 42 1 -0.000000043 0.000001146 0.000000403 43 1 0.000000252 0.000001396 0.000000705 44 1 0.000000576 0.000000422 0.000000643 45 1 0.000000458 0.000000004 0.000000283 46 1 -0.000000643 0.000000534 -0.000000284 47 1 -0.000000644 0.000000967 -0.000000130 48 1 -0.000000553 0.000000957 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000062 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= 0.00D+00 DEPred=-3.29D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-8.75690362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46682 0.53318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 -0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 -0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 0.00000 2.19676 R16 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 -0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 0.00000 1.56489 A2 1.85605 0.00000 -0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 -0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 -0.00000 0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 0.00000 2.01002 A10 2.12159 0.00000 -0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 -0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 -0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 0.00000 1.92663 A23 1.87224 0.00000 -0.00000 0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 -0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A29 1.88484 0.00000 -0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 -0.00000 0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 -0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 -0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 -0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 -0.00000 0.00000 -0.00000 1.88955 A39 1.98254 0.00000 -0.00000 0.00000 -0.00000 1.98254 A40 2.14394 0.00000 -0.00000 0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 -0.00000 0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 -0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 -0.00000 0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 -0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 0.00000 2.09003 A55 2.09941 -0.00000 -0.00000 0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 -0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A62 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 -0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.039458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976551 6.695305 2 9 0 -1.994934 10.815061 2.800227 3 9 0 2.386829 9.360411 -0.036204 4 8 0 1.081051 8.426430 4.479427 5 7 0 1.111857 11.203956 5.090589 6 7 0 2.122268 10.931488 5.941111 7 7 0 2.691559 12.622694 4.553003 8 7 0 -0.489685 7.380875 6.490438 9 7 0 3.765479 4.212464 11.970505 10 6 0 3.042660 11.807035 5.579359 11 6 0 1.468296 12.209230 4.271959 12 6 0 -0.110367 10.433909 5.116127 13 6 0 -0.055273 9.193679 4.184159 14 6 0 -1.352873 8.342777 4.378975 15 6 0 -1.366032 7.118858 3.456108 16 6 0 -1.475980 7.894150 5.808420 17 6 0 -2.183958 7.277347 8.050468 18 6 0 -0.864673 7.031822 7.769171 19 6 0 2.980414 4.692540 11.260193 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115365 6.360404 10.059265 22 6 0 0.815476 5.786776 10.908720 23 6 0 2.015186 5.282243 10.387340 24 6 0 2.268707 5.360258 9.011655 25 6 0 1.328085 5.933248 8.170915 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665689 29 6 0 0.335906 10.505878 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895172 10.438612 2.108433 32 1 0 3.999939 11.861958 6.080459 33 1 0 0.813888 12.605658 3.508081 34 1 0 0.898239 7.980064 5.329391 35 1 0 -2.211523 8.977193 4.142400 36 1 0 -2.733955 7.069980 8.957256 37 1 0 -1.029251 6.767111 10.479603 38 1 0 0.623765 5.734283 11.974970 39 1 0 3.197106 4.969627 8.608939 40 1 0 1.518950 5.987360 7.104985 41 1 0 1.958263 8.675604 2.423280 42 1 0 0.459448 10.823635 -0.974777 43 1 0 -1.569420 11.481993 0.371146 44 1 0 -0.941495 11.084446 4.839073 45 1 0 -0.251448 10.109596 6.148626 46 1 0 -0.485081 6.498888 3.638100 47 1 0 -2.260438 6.516990 3.635708 48 1 0 -1.365580 7.427191 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879323 5.595375 2.844138 0.000000 6 N 5.930891 5.179774 6.185998 3.081553 1.348539 7 N 7.626721 5.320054 5.638809 4.495306 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374981 9 N 9.342829 12.683480 13.136328 9.004439 10.161492 10 C 7.211357 5.838230 6.160408 4.060326 2.081009 11 C 6.590726 4.012936 5.245926 3.808225 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712556 3.806260 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262275 17 C 1.713058 6.333734 9.519743 4.973228 5.919589 18 C 2.540648 6.346715 8.770317 4.068560 5.337431 19 C 8.183197 11.567644 12.237236 7.970464 9.162645 20 C 3.979691 7.629874 9.467411 4.744953 6.048054 21 C 4.695276 8.721833 10.824948 6.069140 7.046546 22 C 6.069271 9.946342 11.620300 6.955150 7.955145 23 C 6.759253 10.210653 11.199100 6.757363 7.996140 24 C 6.292592 9.301363 9.893378 5.599377 7.131751 25 C 4.977813 7.982408 8.956739 4.461396 6.108643 26 C 5.260831 2.372493 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143240 30 C 6.922373 2.342254 3.607692 4.795954 4.705000 31 C 5.602069 1.352690 4.066142 3.684555 3.675210 32 H 7.998597 6.913351 6.802458 4.783939 3.123112 33 H 6.772229 3.405403 5.056454 4.298934 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239774 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419137 8.734487 11.356804 6.573341 7.301466 38 H 6.765954 10.809616 12.669865 7.977463 8.806262 39 H 7.118197 9.739996 9.730058 5.786194 7.456133 40 H 4.921978 7.361048 7.945267 3.610315 5.606817 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112196 43 H 7.364055 2.554662 4.507654 5.765366 5.435043 44 H 4.146935 2.310669 6.149663 3.359328 2.072148 45 H 3.494178 3.840469 6.765642 2.719343 2.043445 46 H 4.204451 4.648768 5.471443 2.622216 5.176640 47 H 3.462243 4.386563 6.570012 3.939971 5.954553 48 H 4.608826 3.468109 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430446 0.000000 9 N 9.176003 11.265195 7.627345 0.000000 10 C 1.320821 1.357194 5.735714 9.952223 0.000000 11 C 2.201448 1.321481 5.662892 11.335473 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293713 4.408999 2.965450 10.001892 4.286420 14 C 4.606332 5.891129 2.475606 10.044319 5.723872 15 C 5.734075 6.925274 3.169194 10.357340 6.776707 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028741 8.035898 2.305422 7.756030 7.344521 18 C 5.241279 7.365349 1.377538 6.858448 6.547151 19 C 8.243392 10.390244 6.482229 1.162473 9.104493 20 C 5.629721 7.866684 2.461138 5.389761 6.853445 21 C 6.546831 8.798524 3.730684 4.829849 7.727126 22 C 7.270000 9.520746 4.875019 3.508328 8.343019 23 C 7.189881 9.401021 5.085714 2.591209 8.169780 24 C 6.363040 8.532371 4.248312 3.508925 7.344426 25 C 5.530384 7.726385 2.867736 4.831033 6.645096 26 C 4.018413 4.363597 4.421631 11.335525 4.647803 27 C 4.390747 4.473068 5.177744 11.501340 4.770324 28 C 5.474856 5.047114 6.527006 12.814545 5.615792 29 C 6.166519 5.501609 7.202098 13.905514 6.288484 30 C 5.908067 5.408618 6.683597 13.778472 6.195509 31 C 4.902784 4.859092 5.358745 12.559740 5.424613 32 H 2.100200 2.150279 6.356486 9.657245 1.081898 33 H 3.230222 2.148906 6.155656 12.278852 3.145697 34 H 3.253206 5.037141 1.906145 8.155996 4.393943 35 H 5.082950 6.123601 3.320578 10.941044 6.138346 36 H 6.898643 8.925597 3.349417 7.712828 8.198729 37 H 6.918960 9.124520 4.072011 5.633689 8.123650 38 H 8.103326 10.334968 5.833620 3.490891 9.145120 39 H 6.619393 8.676153 4.888209 3.492345 7.480132 40 H 5.114978 7.205226 2.520747 5.645391 6.206275 41 H 4.182230 4.544553 4.920421 10.692763 4.576310 42 H 7.113797 6.226980 8.275438 14.906970 7.113139 43 H 6.704933 6.078245 7.445182 14.691915 6.964367 44 H 3.259529 3.955645 4.080144 10.965267 4.116266 45 H 2.520535 4.186044 2.760346 9.209025 3.749202 46 H 5.634720 6.959101 2.985591 9.629329 6.662572 47 H 6.634062 7.914753 3.468623 10.539989 7.738553 48 H 6.076982 6.932219 4.175831 11.318492 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379721 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503241 2.479220 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669241 4.379705 4.263925 3.667474 4.342976 19 C 10.374129 8.959118 8.918851 8.913629 9.256476 20 C 7.385879 5.359524 5.276053 4.929758 5.473958 21 C 8.379120 6.405317 6.522877 6.142224 6.763216 22 C 9.258546 7.483794 7.588472 7.339785 7.878759 23 C 9.256356 7.670941 7.620078 7.537317 7.927658 24 C 8.367424 6.824740 6.587922 6.593405 6.867903 25 C 7.389821 5.626439 5.332758 5.231842 5.558177 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723704 3.582587 2.532686 3.619729 3.661340 28 C 4.385132 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081901 4.350867 5.121835 5.093164 30 C 4.351844 4.392866 3.848358 4.420317 4.634280 31 C 3.660862 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211565 6.628143 7.627441 33 H 1.081163 2.855967 3.585264 4.860603 5.904212 34 H 4.396472 2.661602 1.921875 2.470295 3.062317 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125442 5.740514 5.870936 4.948540 5.668882 37 H 8.624919 6.561755 6.816852 6.309129 7.040356 38 H 10.098244 8.346806 8.551330 8.271062 8.857050 39 H 8.614525 7.279938 6.928150 7.069162 7.210623 40 H 6.836686 5.136344 4.614096 4.607222 4.787245 41 H 4.017984 3.823910 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997293 5.073673 4.697669 5.095515 5.347458 44 H 2.719163 1.091206 2.188448 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068398 4.220114 2.782950 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715892 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755865 27 C 4.868285 7.230036 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545678 12.898015 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088213 31 C 4.527861 6.852908 6.606898 11.480080 7.760466 32 H 6.767806 7.946079 7.060199 8.903349 7.156344 33 H 5.721307 7.616512 7.214020 11.287449 8.078928 34 H 2.423585 4.171092 3.155875 7.093496 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779753 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893310 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776599 8.662070 13.615029 9.866118 44 H 3.376876 5.133300 5.001513 9.872620 6.121874 45 H 2.554098 3.920871 3.531982 8.118962 4.475597 46 H 2.763860 4.791781 4.182565 8.565562 5.078198 47 H 2.689353 4.480413 4.393032 9.430161 5.579018 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030043 9.070255 9.022087 7.912761 6.702739 27 C 8.693418 9.600039 9.352072 8.129142 7.045221 28 C 10.076179 10.982951 10.710594 9.465841 8.406510 29 C 10.839120 11.845541 11.699428 10.509333 9.368653 30 C 10.323071 11.429509 11.446310 10.350884 9.121099 31 C 8.969705 10.100047 10.178342 9.135332 7.873682 32 H 7.939378 8.388131 8.110556 7.339018 6.830696 33 H 9.098610 10.063131 10.119275 9.214208 8.156436 34 H 5.101215 5.995521 5.840262 4.722354 3.528240 35 H 6.800790 8.069980 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272143 5.287035 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036259 8.657043 7.382044 6.399449 42 H 11.916413 12.911785 12.736759 11.526088 10.407405 43 H 11.054619 12.213259 12.313020 11.263448 10.001025 44 H 7.088686 8.245779 8.555162 7.777028 6.541177 45 H 5.419230 6.517944 6.812317 6.091332 4.901678 46 H 6.433290 7.420274 7.299575 6.144503 4.914664 47 H 6.774064 7.930395 8.086415 7.124043 5.812603 48 H 7.826016 8.928282 8.927710 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617312 5.600731 6.418583 7.181772 7.195452 33 H 3.147784 3.670834 4.079431 4.070094 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335469 9.140079 10.509869 11.159190 10.518686 38 H 10.049667 10.625019 12.010141 12.843352 12.381213 39 H 8.134270 8.165549 9.447858 10.583818 10.567429 40 H 5.881497 6.107370 7.446199 8.457410 8.301874 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438117 5.221127 47 H 4.004045 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187453 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025311 4.971962 0.000000 35 H 2.829408 7.117599 4.766679 3.474743 0.000000 36 H 7.850808 8.751248 8.539579 5.213683 5.205116 37 H 9.141903 8.402540 9.278356 5.631265 6.814864 38 H 11.035689 9.148345 10.905968 7.020155 8.938930 39 H 9.429376 7.385255 9.487225 5.010285 8.078603 40 H 7.113872 6.458782 7.565494 2.740235 5.624273 41 H 3.368889 5.262724 4.234585 3.170632 4.520337 42 H 3.389604 7.961755 4.837070 6.929716 6.060440 43 H 2.135748 7.984885 4.096724 6.552637 4.572601 44 H 2.806358 5.153964 2.677124 3.641733 2.557115 45 H 4.104363 4.598882 3.786521 2.554962 3.024760 46 H 4.246114 7.405609 6.244747 2.639682 3.062176 47 H 4.424437 8.587073 6.821997 3.871226 2.512315 48 H 3.062603 7.870492 5.725146 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801813 10.083007 7.316514 5.416458 42 H 11.087516 12.242321 13.914899 11.559056 9.476004 43 H 9.723337 11.167041 13.133734 11.532213 9.223536 44 H 6.023975 7.103707 9.055126 8.290412 6.096592 45 H 4.826023 5.525806 7.338640 6.660702 4.587130 46 H 5.803188 6.868349 8.444972 6.372313 4.036966 47 H 5.371116 6.958253 8.858586 7.544014 5.157535 48 H 6.700439 8.105763 9.917401 8.081602 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393293 6.056412 4.762142 4.403923 47 H 4.891526 6.870337 5.982151 4.904014 4.822615 48 H 3.550592 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614401481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000022 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3300 3034. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000005 0.000000589 0.000000187 2 9 0.000000318 0.000001054 0.000000633 3 9 -0.000000313 0.000000499 -0.000000038 4 8 -0.000000125 0.000000003 -0.000000086 5 7 0.000000664 -0.000000015 0.000000341 6 7 0.000000676 -0.000000568 0.000000323 7 7 0.000000791 -0.000000384 0.000000431 8 7 -0.000000165 -0.000000014 -0.000000068 9 7 -0.000000413 -0.000002051 -0.000001074 10 6 0.000000811 -0.000000753 0.000000415 11 6 0.000000811 -0.000000047 0.000000554 12 6 0.000000413 0.000000139 0.000000383 13 6 0.000000064 0.000000325 0.000000161 14 6 -0.000000141 0.000000601 0.000000123 15 6 -0.000000531 0.000000783 -0.000000099 16 6 -0.000000205 0.000000415 0.000000022 17 6 -0.000000012 0.000000141 -0.000000007 18 6 -0.000000129 -0.000000144 -0.000000128 19 6 -0.000000475 -0.000001654 -0.000001018 20 6 -0.000000228 -0.000000519 -0.000000386 21 6 -0.000000068 -0.000000734 -0.000000364 22 6 -0.000000137 -0.000001114 -0.000000546 23 6 -0.000000330 -0.000001311 -0.000000751 24 6 -0.000000449 -0.000001129 -0.000000735 25 6 -0.000000385 -0.000000749 -0.000000526 26 6 0.000000029 0.000000557 0.000000229 27 6 -0.000000140 0.000000426 0.000000062 28 6 -0.000000149 0.000000632 0.000000128 29 6 -0.000000018 0.000000984 0.000000357 30 6 0.000000131 0.000001126 0.000000537 31 6 0.000000146 0.000000917 0.000000465 32 1 0.000000897 -0.000001007 0.000000274 33 1 0.000000853 0.000000219 0.000000740 34 1 -0.000000143 -0.000000113 -0.000000155 35 1 -0.000000011 0.000000864 0.000000324 36 1 -0.000000041 0.000000113 0.000000030 37 1 0.000000033 -0.000000577 -0.000000188 38 1 -0.000000072 -0.000001256 -0.000000549 39 1 -0.000000589 -0.000001271 -0.000000911 40 1 -0.000000463 -0.000000592 -0.000000580 41 1 -0.000000252 0.000000158 -0.000000125 42 1 -0.000000039 0.000001143 0.000000406 43 1 0.000000250 0.000001394 0.000000716 44 1 0.000000568 0.000000429 0.000000591 45 1 0.000000454 0.000000019 0.000000349 46 1 -0.000000667 0.000000534 -0.000000292 47 1 -0.000000663 0.000000968 -0.000000122 48 1 -0.000000555 0.000000972 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000592 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 0.000000016 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= 2.27D-12 DEPred=-3.04D-11 R=-7.48D-02 Trust test=-7.48D-02 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.75785684D-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= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.542646D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976553 6.695305 2 9 0 -1.994933 10.815061 2.800227 3 9 0 2.386830 9.360412 -0.036203 4 8 0 1.081052 8.426430 4.479428 5 7 0 1.111856 11.203957 5.090588 6 7 0 2.122269 10.931489 5.941108 7 7 0 2.691553 12.622700 4.553002 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765476 4.212459 11.970506 10 6 0 3.042658 11.807040 5.579355 11 6 0 1.468290 12.209234 4.271960 12 6 0 -0.110367 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366029 7.118857 3.456108 16 6 0 -1.475979 7.894149 5.808419 17 6 0 -2.183957 7.277348 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980412 4.692537 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115363 6.360409 10.059266 22 6 0 0.815478 5.786781 10.908721 23 6 0 2.015185 5.282241 10.387341 24 6 0 2.268703 5.360250 9.011654 25 6 0 1.328082 5.933241 8.170914 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299775 9.720094 0.665690 29 6 0 0.335907 10.505879 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999939 11.861964 6.080454 33 1 0 0.813880 12.605662 3.508085 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211522 8.977192 4.142399 36 1 0 -2.733954 7.069982 8.957256 37 1 0 -1.029246 6.767122 10.479604 38 1 0 0.623769 5.734292 11.974971 39 1 0 3.197099 4.969613 8.608938 40 1 0 1.518945 5.987348 7.104984 41 1 0 1.958264 8.675605 2.423280 42 1 0 0.459449 10.823635 -0.974776 43 1 0 -1.569419 11.481993 0.371146 44 1 0 -0.941496 11.084444 4.839074 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485079 6.498887 3.638101 47 1 0 -2.260435 6.516989 3.635707 48 1 0 -1.365577 7.427190 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441301 3.879321 5.595374 2.844139 0.000000 6 N 5.930891 5.179772 6.185994 3.081552 1.348539 7 N 7.626719 5.320050 5.638810 4.495310 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683480 13.136329 9.004440 10.161497 10 C 7.211357 5.838227 6.160405 4.060328 2.081009 11 C 6.590723 4.012933 5.245929 3.808228 1.344537 12 C 4.083914 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712557 3.806261 5.595066 2.957217 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919589 18 C 2.540648 6.346714 8.770317 4.068560 5.337432 19 C 8.183196 11.567644 12.237238 7.970465 9.162649 20 C 3.979691 7.629873 9.467411 4.744954 6.048056 21 C 4.695276 8.721831 10.824947 6.069138 7.046544 22 C 6.069271 9.946340 11.620300 6.955149 7.955144 23 C 6.759253 10.210653 11.199101 6.757364 7.996144 24 C 6.292592 9.301364 9.893381 5.599380 7.131758 25 C 4.977813 7.982410 8.956742 4.461399 6.108650 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675209 32 H 7.998598 6.913348 6.802454 4.783940 3.123112 33 H 6.772224 3.405400 5.056461 4.298938 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239776 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447741 7.244361 10.599567 6.036983 6.843327 37 H 4.419137 8.734483 11.356801 6.573338 7.301460 38 H 6.765954 10.809613 12.669864 7.977461 8.806259 39 H 7.118197 9.739999 9.730063 5.786199 7.456144 40 H 4.921977 7.361051 7.945272 3.610321 5.606828 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146931 2.310669 6.149665 3.359328 2.072148 45 H 3.494177 3.840470 6.765642 2.719342 2.043445 46 H 4.204452 4.648769 5.471444 2.622216 5.176640 47 H 3.462245 4.386564 6.570012 3.939970 5.954553 48 H 4.608827 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176009 11.265204 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952232 0.000000 11 C 2.201448 1.321481 5.662894 11.335479 2.085588 12 C 2.431634 3.599816 3.369515 10.035492 3.470106 13 C 3.293712 4.409000 2.965450 10.001892 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925275 3.169194 10.357338 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028742 8.035898 2.305422 7.756030 7.344523 18 C 5.241282 7.365351 1.377538 6.858447 6.547154 19 C 8.243398 10.390252 6.482229 1.162473 9.104502 20 C 5.629725 7.866688 2.461138 5.389760 6.853450 21 C 6.546831 8.798523 3.730683 4.829849 7.727126 22 C 7.270001 9.520747 4.875019 3.508328 8.343021 23 C 7.189886 9.401028 5.085713 2.591209 8.169788 24 C 6.363050 8.532383 4.248312 3.508925 7.344439 25 C 5.530394 7.726396 2.867737 4.831033 6.645108 26 C 4.018411 4.363597 4.421631 11.335526 4.647801 27 C 4.390744 4.473069 5.177745 11.501341 4.770322 28 C 5.474852 5.047114 6.527006 12.814546 5.615789 29 C 6.166515 5.501607 7.202098 13.905515 6.288480 30 C 5.908064 5.408615 6.683597 13.778473 6.195505 31 C 4.902782 4.859089 5.358745 12.559741 5.424610 32 H 2.100201 2.150279 6.356490 9.657257 1.081898 33 H 3.230222 2.148906 6.155658 12.278857 3.145697 34 H 3.253208 5.037145 1.906146 8.155997 4.393946 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898645 8.925596 3.349417 7.712827 8.198731 37 H 6.918956 9.124514 4.072010 5.633689 8.123645 38 H 8.103325 10.334966 5.833619 3.490891 9.145119 39 H 6.619407 8.676170 4.888210 3.492345 7.480149 40 H 5.114992 7.205242 2.520748 5.645390 6.206292 41 H 4.182227 4.544556 4.920422 10.692764 4.576309 42 H 7.113793 6.226977 8.275438 14.906971 7.113135 43 H 6.704930 6.078241 7.445182 14.691915 6.964363 44 H 3.259530 3.955644 4.080143 10.965267 4.116266 45 H 2.520536 4.186044 2.760346 9.209025 3.749202 46 H 5.634720 6.959103 2.985590 9.629327 6.662573 47 H 6.634063 7.914754 3.468623 10.539987 7.738553 48 H 6.076981 6.932220 4.175830 11.318490 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503240 2.479221 17 C 7.206908 4.782677 4.811649 3.912250 4.669290 18 C 6.669242 4.379704 4.263925 3.667474 4.342976 19 C 10.374134 8.959119 8.918852 8.913628 9.256475 20 C 7.385882 5.359523 5.276053 4.929757 5.473958 21 C 8.379118 6.405313 6.522875 6.142223 6.763216 22 C 9.258546 7.483791 7.588471 7.339785 7.878759 23 C 9.256360 7.670941 7.620078 7.537317 7.927657 24 C 8.367434 6.824743 6.587924 6.593405 6.867901 25 C 7.389830 5.626443 5.332760 5.231842 5.558175 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619729 3.661341 28 C 4.385133 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848358 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456891 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585266 4.860603 5.904213 34 H 4.396476 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740512 5.870935 4.948540 5.668883 37 H 8.624912 6.561749 6.816849 6.309128 7.040357 38 H 10.098241 8.346801 8.551327 8.271061 8.857050 39 H 8.614538 7.279944 6.928154 7.069162 7.210620 40 H 6.836699 5.136352 4.614101 4.607223 4.787242 41 H 4.017988 3.823910 2.724596 3.859940 3.813282 42 H 5.519590 6.129900 5.434732 6.172667 6.057268 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401804 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983914 8.545677 12.898016 9.538873 30 C 5.869154 8.214589 7.958937 12.719734 9.088213 31 C 4.527861 6.852907 6.606898 11.480080 7.760466 32 H 6.767808 7.946082 7.060204 8.903360 7.156350 33 H 5.721306 7.616509 7.214020 11.287453 8.078929 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746828 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776598 8.662070 13.615030 9.866118 44 H 3.376874 5.133297 5.001511 9.872619 6.121872 45 H 2.554098 3.920869 3.531981 8.118961 4.475596 46 H 2.763860 4.791782 4.182565 8.565560 5.078197 47 H 2.689353 4.480414 4.393032 9.430159 5.579017 48 H 3.434340 5.703709 5.399250 10.233838 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070253 9.022088 7.912763 6.702741 27 C 8.693417 9.600038 9.352073 8.129145 7.045224 28 C 10.076178 10.982950 10.710595 9.465843 8.406512 29 C 10.839118 11.845539 11.699429 10.509335 9.368655 30 C 10.323069 11.429508 11.446310 10.350886 9.121101 31 C 8.969703 10.100046 10.178342 9.135334 7.873684 32 H 7.939380 8.388135 8.110566 7.339033 6.830710 33 H 9.098607 10.063129 10.119278 9.214217 8.156444 34 H 5.101214 5.995520 5.840262 4.722357 3.528243 35 H 6.800790 8.069979 8.397440 7.540844 6.166309 36 H 2.928300 4.248917 5.272142 5.287034 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657044 7.382047 6.399452 42 H 11.916412 12.911784 12.736760 11.526091 10.407407 43 H 11.054617 12.213258 12.313020 11.263450 10.001027 44 H 7.088681 8.245775 8.555161 7.777030 6.541179 45 H 5.419225 6.517940 6.812316 6.091334 4.901681 46 H 6.433290 7.420274 7.299574 6.144500 4.914662 47 H 6.774065 7.930396 8.086414 7.124040 5.812600 48 H 7.826016 8.928281 8.927709 7.816111 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600729 6.418579 7.181767 7.195447 33 H 3.147786 3.670839 4.079436 4.070097 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024510 9.210500 37 H 8.335466 9.140076 10.509866 11.159186 10.518683 38 H 10.049664 10.625017 12.010139 12.843349 12.381211 39 H 8.134274 8.165553 9.447862 10.583822 10.567433 40 H 5.881502 6.107374 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051051 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221128 47 H 4.004046 4.723084 5.635245 5.956359 5.402244 48 H 2.662851 3.187453 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025314 4.971965 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751251 8.539576 5.213683 5.205116 37 H 9.141899 8.402537 9.278348 5.631263 6.814862 38 H 11.035687 9.148345 10.905963 7.020154 8.938929 39 H 9.429379 7.385275 9.487238 5.010289 8.078604 40 H 7.113876 6.458801 7.565506 2.740241 5.624274 41 H 3.368889 5.262722 4.234592 3.170632 4.520337 42 H 3.389604 7.961750 4.837073 6.929716 6.060440 43 H 2.135748 7.984881 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677123 3.641733 2.557114 45 H 4.104364 4.598883 3.786521 2.554962 3.024762 46 H 4.246115 7.405610 6.244750 2.639681 3.062176 47 H 4.424437 8.587074 6.821997 3.871225 2.512315 48 H 3.062604 7.870491 5.725147 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707970 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083005 7.316519 5.416463 42 H 11.087515 12.242317 13.914897 11.559061 9.476008 43 H 9.723336 11.167037 13.133731 11.532216 9.223540 44 H 6.023971 7.103699 9.055120 8.290416 6.096598 45 H 4.826022 5.525799 7.338635 6.660706 4.587136 46 H 5.803189 6.868350 8.444972 6.372310 4.036962 47 H 5.371117 6.958255 8.858587 7.544010 5.157530 48 H 6.700440 8.105763 9.917401 8.081600 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904013 4.822615 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613770719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2413 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000580 0.000000190 2 9 0.000000325 0.000001052 0.000000630 3 9 -0.000000312 0.000000497 -0.000000040 4 8 -0.000000108 -0.000000008 -0.000000089 5 7 0.000000605 0.000000006 0.000000276 6 7 0.000000697 -0.000000536 0.000000419 7 7 0.000000777 -0.000000422 0.000000387 8 7 -0.000000128 -0.000000022 -0.000000034 9 7 -0.000000471 -0.000002003 -0.000001133 10 6 0.000000822 -0.000000755 0.000000416 11 6 0.000000872 -0.000000035 0.000000567 12 6 0.000000380 0.000000116 0.000000377 13 6 0.000000063 0.000000334 0.000000157 14 6 -0.000000135 0.000000602 0.000000124 15 6 -0.000000538 0.000000786 -0.000000097 16 6 -0.000000254 0.000000434 -0.000000006 17 6 0.000000009 0.000000126 -0.000000010 18 6 -0.000000101 -0.000000172 -0.000000072 19 6 -0.000000115 -0.000001880 -0.000000686 20 6 -0.000000240 -0.000000516 -0.000000400 21 6 -0.000000110 -0.000000729 -0.000000483 22 6 -0.000000396 -0.000001035 -0.000000470 23 6 -0.000000424 -0.000001252 -0.000000846 24 6 -0.000000403 -0.000001074 -0.000000993 25 6 -0.000000486 -0.000000667 -0.000000531 26 6 0.000000035 0.000000559 0.000000216 27 6 -0.000000145 0.000000425 0.000000066 28 6 -0.000000153 0.000000633 0.000000130 29 6 -0.000000013 0.000000980 0.000000355 30 6 0.000000131 0.000001124 0.000000544 31 6 0.000000136 0.000000921 0.000000472 32 1 0.000000886 -0.000001008 0.000000270 33 1 0.000000860 0.000000209 0.000000739 34 1 -0.000000147 -0.000000111 -0.000000149 35 1 -0.000000010 0.000000867 0.000000324 36 1 -0.000000042 0.000000117 0.000000017 37 1 0.000000049 -0.000000615 -0.000000183 38 1 -0.000000063 -0.000001293 -0.000000497 39 1 -0.000000528 -0.000001274 -0.000000897 40 1 -0.000000440 -0.000000582 -0.000000554 41 1 -0.000000252 0.000000158 -0.000000124 42 1 -0.000000040 0.000001143 0.000000405 43 1 0.000000249 0.000001395 0.000000715 44 1 0.000000574 0.000000435 0.000000593 45 1 0.000000456 0.000000014 0.000000357 46 1 -0.000000663 0.000000533 -0.000000291 47 1 -0.000000661 0.000000969 -0.000000122 48 1 -0.000000555 0.000000972 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000052 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 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.78631005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.090929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976548 6.695307 2 9 0 -1.994934 10.815069 2.800229 3 9 0 2.386815 9.360396 -0.036211 4 8 0 1.081047 8.426432 4.479427 5 7 0 1.111867 11.203953 5.090587 6 7 0 2.122268 10.931488 5.941124 7 7 0 2.691590 12.622663 4.552991 8 7 0 -0.489686 7.380885 6.490443 9 7 0 3.765487 4.212478 11.970506 10 6 0 3.042672 11.807019 5.579365 11 6 0 1.468325 12.209208 4.271943 12 6 0 -0.110363 10.433916 5.116124 13 6 0 -0.055275 9.193683 4.184159 14 6 0 -1.352878 8.342786 4.378980 15 6 0 -1.366043 7.118867 3.456113 16 6 0 -1.475982 7.894158 5.808424 17 6 0 -2.183962 7.277341 8.050468 18 6 0 -0.864676 7.031824 7.769173 19 6 0 2.980421 4.692552 11.260195 20 6 0 0.122897 6.437263 8.679397 21 6 0 -0.115390 6.360354 10.059259 22 6 0 0.815454 5.786729 10.908714 23 6 0 2.015190 5.282251 10.387341 24 6 0 2.268733 5.360317 9.011663 25 6 0 1.328108 5.933303 8.170923 26 6 0 0.068877 9.646685 2.734784 27 6 0 1.185274 9.289555 1.978180 28 6 0 1.299764 9.720084 0.665685 29 6 0 0.335898 10.505871 0.054366 30 6 0 -0.782589 10.869136 0.796869 31 6 0 -0.895175 10.438615 2.108432 32 1 0 3.999948 11.861940 6.080474 33 1 0 0.813930 12.605630 3.508053 34 1 0 0.898236 7.980069 5.329393 35 1 0 -2.211526 8.977205 4.142408 36 1 0 -2.733962 7.069970 8.957253 37 1 0 -1.029297 6.767017 10.479594 38 1 0 0.623723 5.734196 11.974958 39 1 0 3.197152 4.969728 8.608952 40 1 0 1.518992 5.987453 7.104999 41 1 0 1.958253 8.675596 2.423276 42 1 0 0.459438 10.823625 -0.974781 43 1 0 -1.569424 11.481994 0.371145 44 1 0 -0.941486 11.084458 4.839069 45 1 0 -0.251447 10.109605 6.148625 46 1 0 -0.485093 6.498895 3.638101 47 1 0 -2.260450 6.517001 3.635716 48 1 0 -1.365595 7.427200 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441315 3.879328 5.595378 2.844132 0.000000 6 N 5.930894 5.179780 6.186020 3.081559 1.348539 7 N 7.626735 5.320064 5.638799 4.495289 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374976 9 N 9.342830 12.683479 13.136326 9.004437 10.161481 10 C 7.211364 5.838239 6.160423 4.060321 2.081009 11 C 6.590743 4.012945 5.245908 3.808206 1.344537 12 C 4.083930 3.010026 5.825367 2.419676 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712547 3.806257 5.595062 2.957220 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333740 9.519742 4.973231 5.919600 18 C 2.540648 6.346718 8.770317 4.068562 5.337434 19 C 8.183198 11.567644 12.237235 7.970463 9.162635 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695274 8.721851 10.824962 6.069157 7.046581 22 C 6.069270 9.946357 11.620312 6.955164 7.955172 23 C 6.759254 10.210653 11.199099 6.757362 7.996133 24 C 6.292594 9.301349 9.893361 5.599359 7.131708 25 C 4.977816 7.982393 8.956722 4.461375 6.108598 26 C 5.260835 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648034 3.654776 28 C 7.588154 4.075574 1.343024 4.033114 4.670860 29 C 7.835311 3.614989 2.350868 4.945754 5.143245 30 C 6.922377 2.342254 3.607692 4.795954 4.705006 31 C 5.602074 1.352690 4.066142 3.684556 3.675216 32 H 7.998600 6.913361 6.802482 4.783937 3.123112 33 H 6.772252 3.405413 5.056414 4.298909 2.134920 34 H 4.097114 4.775387 5.736800 0.977293 3.239767 35 H 2.843511 2.286066 6.225145 3.355290 4.111252 36 H 2.447739 7.244369 10.599566 6.036987 6.843341 37 H 4.419134 8.734520 11.356830 6.573371 7.301533 38 H 6.765952 10.809639 12.669886 7.977485 8.806310 39 H 7.118200 9.739971 9.730029 5.786163 7.456062 40 H 4.921983 7.361019 7.945234 3.610269 5.606735 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112202 43 H 7.364060 2.554662 4.507654 5.765366 5.435050 44 H 4.146956 2.310669 6.149661 3.359328 2.072149 45 H 3.494190 3.840466 6.765644 2.719344 2.043445 46 H 4.204444 4.648764 5.471436 2.622217 5.176637 47 H 3.462230 4.386562 6.570009 3.939971 5.954552 48 H 4.608819 3.468104 4.877588 3.358019 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441940 6.430434 0.000000 9 N 9.175985 11.265167 7.627346 0.000000 10 C 1.320821 1.357195 5.735702 9.952196 0.000000 11 C 2.201448 1.321481 5.662884 11.335454 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293719 4.408992 2.965450 10.001891 4.286420 14 C 4.606333 5.891125 2.475607 10.044321 5.723870 15 C 5.734080 6.925266 3.169198 10.357345 6.776706 16 C 4.710667 6.426783 1.304369 8.888140 5.981738 17 C 6.028742 8.035908 2.305422 7.756032 7.344524 18 C 5.241276 7.365347 1.377538 6.858449 6.547145 19 C 8.243377 10.390219 6.482230 1.162473 9.104468 20 C 5.629714 7.866675 2.461138 5.389762 6.853434 21 C 6.546862 8.798559 3.730688 4.829849 7.727157 22 C 7.270024 9.520772 4.875022 3.508329 8.343042 23 C 7.189867 9.401000 5.085714 2.591210 8.169758 24 C 6.362987 8.532305 4.248308 3.508926 7.344360 25 C 5.530329 7.726322 2.867732 4.831034 6.645031 26 C 4.018426 4.363594 4.421631 11.335524 4.647810 27 C 4.390766 4.473058 5.177744 11.501339 4.770334 28 C 5.474876 5.047108 6.527005 12.814543 5.615806 29 C 6.166538 5.501611 7.202098 13.905513 6.288500 30 C 5.908082 5.408626 6.683597 13.778471 6.195523 31 C 4.902796 4.859097 5.358745 12.559739 5.424624 32 H 2.100200 2.150279 6.356473 9.657211 1.081898 33 H 3.230222 2.148906 6.155650 12.278836 3.145697 34 H 3.253204 5.037122 1.906145 8.155996 4.393932 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898646 8.925611 3.349417 7.712833 8.198735 37 H 6.919024 9.124594 4.072019 5.633688 8.123718 38 H 8.103372 10.335021 5.833625 3.490892 9.145169 39 H 6.619310 8.676049 4.888204 3.492346 7.480028 40 H 5.114883 7.205120 2.520739 5.645390 6.206167 41 H 4.182248 4.544536 4.920420 10.692761 4.576316 42 H 7.113817 6.226983 8.275438 14.906968 7.113157 43 H 6.704947 6.078257 7.445182 14.691914 6.964383 44 H 3.259527 3.955649 4.080148 10.965268 4.116267 45 H 2.520530 4.186045 2.760346 9.209027 3.749199 46 H 5.634725 6.959086 2.985596 9.629336 6.662568 47 H 6.634064 7.914746 3.468626 10.539994 7.738550 48 H 6.076991 6.932213 4.175834 11.318498 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379712 1.552343 0.000000 14 C 4.787469 2.541662 1.563891 0.000000 15 C 5.883094 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965563 2.519010 1.503241 2.479220 17 C 7.206925 4.782693 4.811654 3.912249 4.669283 18 C 6.669244 4.379713 4.263929 3.667475 4.342975 19 C 10.374112 8.959118 8.918851 8.913630 9.256481 20 C 7.385877 5.359529 5.276055 4.929758 5.473959 21 C 8.379157 6.405350 6.522896 6.142230 6.763211 22 C 9.258574 7.483821 7.588487 7.339790 7.878755 23 C 9.256343 7.670942 7.620078 7.537318 7.927662 24 C 8.367372 6.824714 6.587906 6.593401 6.867913 25 C 7.389769 5.626412 5.332740 5.231838 5.558188 26 C 3.299672 2.514486 1.523586 2.534743 2.994858 27 C 3.723687 3.582587 2.532686 3.619728 3.661338 28 C 4.385117 4.722756 3.806953 4.766762 4.653961 29 C 4.687399 5.081902 4.350867 5.121834 5.093160 30 C 4.351844 4.392866 3.848358 4.420316 4.634276 31 C 3.660862 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211568 6.628142 7.627442 33 H 1.081163 2.855968 3.585250 4.860597 5.904197 34 H 4.396455 2.661600 1.921874 2.470295 3.062320 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125461 5.740529 5.870941 4.948539 5.668874 37 H 8.624992 6.561813 6.816885 6.309140 7.040347 38 H 10.098296 8.346847 8.551353 8.271069 8.857043 39 H 8.614439 7.279894 6.928122 7.069155 7.210638 40 H 6.836594 5.136288 4.614059 4.607213 4.787264 41 H 4.017961 3.823911 2.724596 3.859939 3.813280 42 H 5.519585 6.129900 5.434732 6.172667 6.057263 43 H 4.997298 5.073673 4.697669 5.095514 5.347455 44 H 2.719170 1.091206 2.188448 2.810282 4.221223 45 H 3.299679 1.091393 2.176355 2.732479 4.175698 46 H 6.068383 4.220114 2.782949 2.168384 1.092501 47 H 6.834455 4.707091 3.511155 2.170166 1.092915 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227522 1.371103 0.000000 19 C 7.735089 6.607143 5.695980 0.000000 20 C 3.594641 2.534341 1.468778 4.227289 0.000000 21 C 4.719467 3.025740 2.501359 3.715892 1.402396 22 C 5.975357 4.403180 3.772242 2.451091 2.423362 23 C 6.322723 5.203291 4.267251 1.428737 2.798553 24 C 5.541118 4.942204 3.762442 2.451184 2.423804 25 C 4.158038 3.762391 2.485247 3.716611 1.401804 26 C 3.860727 6.240639 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544864 10.512411 7.360063 28 C 6.122626 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983916 8.545679 12.898014 9.538873 30 C 5.869154 8.214593 7.958940 12.719733 9.088215 31 C 4.527862 6.852912 6.606901 11.480080 7.760468 32 H 6.767800 7.946079 7.060190 8.903318 7.156329 33 H 5.721309 7.616532 7.214026 11.287435 8.078928 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603773 2.939245 37 H 4.825951 2.737579 2.728297 4.581547 2.162637 38 H 6.862969 5.066165 4.646267 2.673936 3.406737 39 H 6.183319 5.881613 4.632052 2.674488 3.407296 40 H 3.779749 4.033558 2.685835 4.591099 2.151776 41 H 4.885064 7.125893 6.264945 9.746825 6.893310 42 H 7.638030 10.050812 9.622254 13.915461 10.609269 43 H 6.515007 8.776604 8.662073 13.615029 9.866120 44 H 3.376884 5.133319 5.001525 9.872622 6.121883 45 H 2.554100 3.920885 3.531992 8.118964 4.475605 46 H 2.763860 4.791776 4.182565 8.565569 5.078200 47 H 2.689351 4.480401 4.393028 9.430165 5.579016 48 H 3.434340 5.703703 5.399249 10.233845 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030060 9.070269 9.022087 7.912745 6.702722 27 C 8.693433 9.600052 9.352071 8.129125 7.045203 28 C 10.076194 10.982964 10.710593 9.465824 8.406493 29 C 10.839136 11.845554 11.699428 10.509317 9.368637 30 C 10.323088 11.429524 11.446310 10.350869 9.121083 31 C 8.969723 10.100062 10.178342 9.135317 7.873666 32 H 7.939407 8.388152 8.110529 7.338943 6.830625 33 H 9.098649 10.063160 10.119265 9.214160 8.156389 34 H 5.101230 5.995533 5.840261 4.722338 3.528220 35 H 6.800796 8.069984 8.397441 7.540839 6.166303 36 H 2.928291 4.248912 5.272147 5.287044 4.290774 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084233 41 H 8.244306 9.036272 8.657042 7.382027 6.399430 42 H 11.916428 12.911798 12.736759 11.526073 10.407389 43 H 11.054636 12.213274 12.313020 11.263434 10.001010 44 H 7.088722 8.245809 8.555166 7.777007 6.541155 45 H 5.419267 6.517974 6.812321 6.091308 4.901651 46 H 6.433284 7.420271 7.299581 6.144517 4.914679 47 H 6.774048 7.930383 8.086417 7.124059 5.812620 48 H 7.826013 8.928280 8.927715 7.816122 6.534655 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617323 5.600747 6.418605 7.181794 7.195470 33 H 3.147761 3.670798 4.079395 4.070068 3.593716 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210504 37 H 8.335500 9.140107 10.509898 11.159219 10.518717 38 H 10.049689 10.625041 12.010163 12.843374 12.381236 39 H 8.134242 8.165519 9.447829 10.583790 10.567402 40 H 5.881462 6.107333 7.446165 8.457378 8.301844 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651472 4.732551 5.438110 5.221122 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187452 3.923814 4.232234 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462600 0.000000 33 H 3.094500 4.161867 0.000000 34 H 4.431180 5.025302 4.971941 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850812 8.751250 8.539605 5.213685 5.205115 37 H 9.141935 8.402607 9.278431 5.631292 6.814876 38 H 11.035712 9.148393 10.906020 7.020174 8.938937 39 H 9.429349 7.385139 9.487145 5.010258 8.078595 40 H 7.113841 6.458668 7.565409 2.740189 5.624263 41 H 3.368889 5.262737 4.234546 3.170633 4.520337 42 H 3.389604 7.961780 4.837045 6.929716 6.060440 43 H 2.135748 7.984904 4.096721 6.552637 4.572602 44 H 2.806356 5.153963 2.677135 3.641733 2.557118 45 H 4.104362 4.598878 3.786527 2.554963 3.024756 46 H 4.246109 7.405608 6.244725 2.639686 3.062175 47 H 4.424435 8.587071 6.821987 3.871228 2.512316 48 H 3.062600 7.870498 5.725128 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305468 0.000000 38 H 4.707960 2.456687 0.000000 39 H 6.301622 4.959074 4.305455 0.000000 40 H 4.763434 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801840 10.083028 7.316483 5.416420 42 H 11.087517 12.242349 13.914922 11.559029 9.475974 43 H 9.723342 11.167072 13.133757 11.532187 9.223508 44 H 6.023996 7.103769 9.055170 8.290372 6.096545 45 H 4.826039 5.525870 7.338685 6.660660 4.587074 46 H 5.803182 6.868338 8.444965 6.372334 4.036993 47 H 5.371103 6.958226 8.858566 7.544040 5.157570 48 H 6.700432 8.105757 9.917397 8.081615 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490526 6.393287 6.056406 4.762143 4.403924 47 H 4.891524 6.870334 5.982149 4.904017 4.822614 48 H 3.550592 5.129142 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615929331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000031 -0.000009 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2713 2647. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000145 0.000000596 0.000000237 2 9 0.000000252 0.000001086 0.000000656 3 9 -0.000000327 0.000000510 -0.000000026 4 8 -0.000000174 0.000000021 -0.000000088 5 7 0.000000494 -0.000000404 0.000000665 6 7 0.000000574 -0.000000460 -0.000000052 7 7 0.000001204 -0.000000357 0.000000767 8 7 -0.000000383 0.000000138 -0.000000366 9 7 -0.000000483 -0.000002003 -0.000001130 10 6 0.000000782 -0.000000579 0.000000251 11 6 0.000000843 -0.000000148 0.000000647 12 6 0.000000506 0.000000229 0.000000464 13 6 0.000000034 0.000000325 0.000000169 14 6 -0.000000160 0.000000713 0.000000152 15 6 -0.000000489 0.000000723 -0.000000108 16 6 0.000000339 0.000000184 0.000000203 17 6 -0.000000228 0.000000147 0.000000096 18 6 -0.000000269 -0.000000004 -0.000000435 19 6 -0.000000680 -0.000001557 -0.000001216 20 6 -0.000000156 -0.000000577 -0.000000204 21 6 -0.000000093 -0.000000751 -0.000000145 22 6 0.000000220 -0.000001245 -0.000000650 23 6 -0.000000317 -0.000001315 -0.000000640 24 6 -0.000000489 -0.000001188 -0.000000428 25 6 -0.000000162 -0.000000863 -0.000000631 26 6 -0.000000024 0.000000571 0.000000286 27 6 -0.000000131 0.000000439 0.000000031 28 6 -0.000000125 0.000000621 0.000000128 29 6 -0.000000065 0.000001008 0.000000381 30 6 0.000000172 0.000001125 0.000000458 31 6 0.000000246 0.000000876 0.000000457 32 1 0.000000836 -0.000001002 0.000000238 33 1 0.000000691 0.000000289 0.000000573 34 1 -0.000000136 -0.000000118 -0.000000176 35 1 -0.000000030 0.000000840 0.000000313 36 1 0.000000022 0.000000116 0.000000030 37 1 0.000000015 -0.000000527 -0.000000216 38 1 -0.000000079 -0.000001228 -0.000000590 39 1 -0.000000632 -0.000001266 -0.000000920 40 1 -0.000000526 -0.000000576 -0.000000601 41 1 -0.000000218 0.000000142 -0.000000130 42 1 -0.000000033 0.000001134 0.000000418 43 1 0.000000249 0.000001389 0.000000731 44 1 0.000000557 0.000000419 0.000000538 45 1 0.000000446 0.000000043 0.000000319 46 1 -0.000000694 0.000000534 -0.000000299 47 1 -0.000000682 0.000000964 -0.000000119 48 1 -0.000000557 0.000000985 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000076 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.32D-11 DEPred=-2.09D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.74065954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00001 0.00001 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.323296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976549 6.695304 2 9 0 -1.994933 10.815062 2.800227 3 9 0 2.386830 9.360412 -0.036203 4 8 0 1.081050 8.426429 4.479427 5 7 0 1.111856 11.203955 5.090590 6 7 0 2.122268 10.931485 5.941110 7 7 0 2.691556 12.622697 4.553007 8 7 0 -0.489685 7.380873 6.490437 9 7 0 3.765479 4.212464 11.970506 10 6 0 3.042658 11.807035 5.579360 11 6 0 1.468292 12.209232 4.271963 12 6 0 -0.110368 10.433908 5.116127 13 6 0 -0.055273 9.193678 4.184159 14 6 0 -1.352873 8.342776 4.378974 15 6 0 -1.366031 7.118857 3.456107 16 6 0 -1.475980 7.894148 5.808418 17 6 0 -2.183958 7.277346 8.050467 18 6 0 -0.864673 7.031822 7.769169 19 6 0 2.980414 4.692541 11.260193 20 6 0 0.122899 6.437261 8.679395 21 6 0 -0.115361 6.360412 10.059265 22 6 0 0.815481 5.786785 10.908721 23 6 0 2.015186 5.282244 10.387340 24 6 0 2.268704 5.360250 9.011654 25 6 0 1.328082 5.933241 8.170913 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299775 9.720095 0.665690 29 6 0 0.335908 10.505879 0.054370 30 6 0 -0.782582 10.869138 0.796871 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999938 11.861958 6.080460 33 1 0 0.813884 12.605662 3.508088 34 1 0 0.898239 7.980063 5.329390 35 1 0 -2.211524 8.977191 4.142399 36 1 0 -2.733954 7.069979 8.957255 37 1 0 -1.029243 6.767126 10.479604 38 1 0 0.623772 5.734298 11.974971 39 1 0 3.197099 4.969613 8.608937 40 1 0 1.518944 5.987346 7.104983 41 1 0 1.958263 8.675604 2.423280 42 1 0 0.459450 10.823636 -0.974776 43 1 0 -1.569419 11.481994 0.371146 44 1 0 -0.941496 11.084445 4.839073 45 1 0 -0.251450 10.109594 6.148627 46 1 0 -0.485081 6.498887 3.638099 47 1 0 -2.260438 6.516989 3.635705 48 1 0 -1.365578 7.427191 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792525 0.000000 5 N 5.441302 3.879322 5.595375 2.844138 0.000000 6 N 5.930890 5.179773 6.185995 3.081551 1.348539 7 N 7.626720 5.320053 5.638813 4.495309 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374981 9 N 9.342828 12.683479 13.136327 9.004439 10.161491 10 C 7.211356 5.838229 6.160408 4.060327 2.081009 11 C 6.590725 4.012936 5.245930 3.808228 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930519 4.262275 17 C 1.713058 6.333734 9.519742 4.973228 5.919588 18 C 2.540648 6.346715 8.770316 4.068559 5.337429 19 C 8.183196 11.567644 12.237236 7.970464 9.162643 20 C 3.979691 7.629874 9.467410 4.744953 6.048052 21 C 4.695276 8.721831 10.824945 6.069137 7.046538 22 C 6.069271 9.946340 11.620298 6.955147 7.955138 23 C 6.759253 10.210652 11.199100 6.757363 7.996139 24 C 6.292592 9.301365 9.893380 5.599380 7.131755 25 C 4.977813 7.982411 8.956741 4.461399 6.108648 26 C 5.260831 2.372493 3.623977 2.357389 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945753 5.143240 30 C 6.922374 2.342254 3.607692 4.795954 4.705000 31 C 5.602069 1.352690 4.066142 3.684555 3.675210 32 H 7.998597 6.913350 6.802457 4.783939 3.123112 33 H 6.772227 3.405403 5.056462 4.298938 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239775 35 H 2.843510 2.286068 6.225145 3.355290 4.111252 36 H 2.447741 7.244363 10.599566 6.036983 6.843326 37 H 4.419137 8.734481 11.356799 6.573336 7.301453 38 H 6.765954 10.809612 12.669861 7.977459 8.806252 39 H 7.118197 9.740000 9.730063 5.786199 7.456141 40 H 4.921977 7.361053 7.945272 3.610322 5.606827 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869009 4.502745 2.595522 5.990102 6.112196 43 H 7.364056 2.554662 4.507654 5.765365 5.435043 44 H 4.146935 2.310669 6.149663 3.359328 2.072148 45 H 3.494177 3.840469 6.765642 2.719343 2.043445 46 H 4.204451 4.648769 5.471444 2.622217 5.176641 47 H 3.462244 4.386564 6.570012 3.939971 5.954553 48 H 4.608827 3.468110 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430446 0.000000 9 N 9.176001 11.265194 7.627345 0.000000 10 C 1.320821 1.357194 5.735714 9.952222 0.000000 11 C 2.201448 1.321481 5.662892 11.335472 2.085588 12 C 2.431634 3.599816 3.369514 10.035490 3.470106 13 C 3.293712 4.409001 2.965450 10.001891 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723872 15 C 5.734074 6.925276 3.169195 10.357340 6.776707 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028740 8.035896 2.305422 7.756029 7.344520 18 C 5.241278 7.365348 1.377538 6.858447 6.547150 19 C 8.243390 10.390243 6.482229 1.162473 9.104492 20 C 5.629719 7.866682 2.461138 5.389760 6.853444 21 C 6.546823 8.798515 3.730683 4.829848 7.727117 22 C 7.269993 9.520738 4.875019 3.508327 8.343011 23 C 7.189879 9.401020 5.085713 2.591209 8.169778 24 C 6.363045 8.532377 4.248313 3.508925 7.344432 25 C 5.530389 7.726392 2.867737 4.831033 6.645102 26 C 4.018411 4.363599 4.421631 11.335525 4.647802 27 C 4.390745 4.473072 5.177744 11.501340 4.770324 28 C 5.474853 5.047117 6.527005 12.814544 5.615792 29 C 6.166517 5.501612 7.202098 13.905514 6.288483 30 C 5.908066 5.408620 6.683597 13.778471 6.195508 31 C 4.902783 4.859092 5.358745 12.559740 5.424612 32 H 2.100200 2.150279 6.356486 9.657244 1.081898 33 H 3.230222 2.148906 6.155657 12.278852 3.145697 34 H 3.253205 5.037143 1.906145 8.155996 4.393943 35 H 5.082950 6.123602 3.320578 10.941043 6.138347 36 H 6.898642 8.925594 3.349417 7.712827 8.198727 37 H 6.918947 9.124505 4.072009 5.633689 8.123635 38 H 8.103316 10.334956 5.833619 3.490891 9.145107 39 H 6.619402 8.676165 4.888210 3.492344 7.480143 40 H 5.114989 7.205240 2.520749 5.645390 6.206288 41 H 4.182227 4.544557 4.920421 10.692762 4.576310 42 H 7.113795 6.226982 8.275438 14.906969 7.113138 43 H 6.704932 6.078246 7.445182 14.691914 6.964366 44 H 3.259530 3.955644 4.080144 10.965266 4.116266 45 H 2.520537 4.186044 2.760346 9.209024 3.749202 46 H 5.634719 6.959104 2.985591 9.629329 6.662573 47 H 6.634062 7.914755 3.468624 10.539990 7.738553 48 H 6.076980 6.932221 4.175830 11.318492 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206908 4.782678 4.811649 3.912250 4.669290 18 C 6.669240 4.379703 4.263925 3.667474 4.342977 19 C 10.374127 8.959117 8.918851 8.913628 9.256477 20 C 7.385878 5.359522 5.276053 4.929758 5.473959 21 C 8.379112 6.405311 6.522874 6.142223 6.763218 22 C 9.258539 7.483789 7.588469 7.339785 7.878760 23 C 9.256355 7.670940 7.620077 7.537317 7.927659 24 C 8.367430 6.824743 6.587924 6.593406 6.867903 25 C 7.389827 5.626443 5.332760 5.231843 5.558177 26 C 3.299684 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661341 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687409 5.081902 4.350867 5.121835 5.093164 30 C 4.351845 4.392866 3.848359 4.420317 4.634280 31 C 3.660863 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456891 5.211565 6.628143 7.627441 33 H 1.081163 2.855967 3.585267 4.860605 5.904215 34 H 4.396475 2.661602 1.921875 2.470295 3.062317 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125439 5.740513 5.870935 4.948540 5.668883 37 H 8.624906 6.561745 6.816847 6.309127 7.040359 38 H 10.098233 8.346798 8.551326 8.271061 8.857052 39 H 8.614535 7.279944 6.928154 7.069163 7.210623 40 H 6.836698 5.136353 4.614102 4.607224 4.787243 41 H 4.017988 3.823910 2.724596 3.859940 3.813283 42 H 5.519594 6.129900 5.434732 6.172668 6.057267 43 H 4.997293 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772243 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485247 3.716610 1.401805 26 C 3.860726 6.240635 5.749266 10.281204 6.755865 27 C 4.868284 7.230036 6.544862 10.512411 7.360062 28 C 6.122626 8.522813 7.897536 11.846702 8.739651 29 C 6.573671 8.983914 8.545677 12.898015 9.538872 30 C 5.869154 8.214589 7.958937 12.719733 9.088213 31 C 4.527862 6.852908 6.606898 11.480079 7.760466 32 H 6.767806 7.946078 7.060198 8.903348 7.156342 33 H 5.721307 7.616509 7.214019 11.287448 8.078926 34 H 2.423585 4.171091 3.155874 7.093495 3.768809 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066170 4.646268 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746826 6.893310 42 H 7.638031 10.050810 9.622252 13.915461 10.609268 43 H 6.515006 8.776600 8.662070 13.615029 9.866118 44 H 3.376877 5.133299 5.001512 9.872619 6.121873 45 H 2.554098 3.920869 3.531980 8.118961 4.475596 46 H 2.763860 4.791782 4.182566 8.565563 5.078199 47 H 2.689354 4.480414 4.393033 9.430162 5.579020 48 H 3.434340 5.703710 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030040 9.070252 9.022087 7.912763 6.702741 27 C 8.693415 9.600036 9.352072 8.129144 7.045224 28 C 10.076176 10.982948 10.710594 9.465843 8.406512 29 C 10.839117 11.845538 11.699428 10.509335 9.368655 30 C 10.323068 11.429507 11.446309 10.350886 9.121101 31 C 8.969702 10.100045 10.178341 9.135334 7.873684 32 H 7.939369 8.388123 8.110555 7.339024 6.830703 33 H 9.098602 10.063124 10.119274 9.214214 8.156442 34 H 5.101212 5.995519 5.840261 4.722357 3.528243 35 H 6.800789 8.069979 8.397440 7.540845 6.166309 36 H 2.928300 4.248917 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244289 9.036257 8.657043 7.382047 6.399451 42 H 11.916410 12.911782 12.736759 11.526090 10.407407 43 H 11.054616 12.213257 12.313019 11.263450 10.001027 44 H 7.088680 8.245774 8.555161 7.777031 6.541181 45 H 5.419223 6.517938 6.812316 6.091335 4.901683 46 H 6.433292 7.420276 7.299576 6.144503 4.914664 47 H 6.774068 7.930399 8.086416 7.124043 5.812602 48 H 7.826017 8.928283 8.927711 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600730 6.418582 7.181770 7.195450 33 H 3.147788 3.670840 4.079438 4.070100 3.593733 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335464 9.140073 10.509864 11.159185 10.518681 38 H 10.049662 10.625015 12.010137 12.843348 12.381209 39 H 8.134274 8.165553 9.447862 10.583822 10.567433 40 H 5.881503 6.107375 7.446203 8.457414 8.301879 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438117 5.221128 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187453 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094512 4.161867 0.000000 34 H 4.431180 5.025311 4.971964 0.000000 35 H 2.829409 7.117599 4.766680 3.474743 0.000000 36 H 7.850808 8.751247 8.539576 5.213682 5.205116 37 H 9.141897 8.402526 9.278343 5.631261 6.814861 38 H 11.035685 9.148332 10.905957 7.020152 8.938928 39 H 9.429380 7.385267 9.487235 5.010289 8.078605 40 H 7.113877 6.458796 7.565506 2.740241 5.624275 41 H 3.368889 5.262723 4.234592 3.170632 4.520337 42 H 3.389604 7.961754 4.837076 6.929716 6.060441 43 H 2.135748 7.984884 4.096726 6.552637 4.572602 44 H 2.806357 5.153964 2.677122 3.641734 2.557116 45 H 4.104363 4.598883 3.786520 2.554963 3.024760 46 H 4.246115 7.405610 6.244751 2.639682 3.062176 47 H 4.424437 8.587073 6.821999 3.871226 2.512315 48 H 3.062604 7.870491 5.725149 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305494 0.000000 38 H 4.707970 2.456689 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801808 10.083003 7.316519 5.416464 42 H 11.087516 12.242316 13.914895 11.559061 9.476008 43 H 9.723338 11.167036 13.133730 11.532217 9.223541 44 H 6.023974 7.103698 9.055119 8.290418 6.096600 45 H 4.826021 5.525795 7.338632 6.660708 4.587139 46 H 5.803189 6.868352 8.444974 6.372313 4.036964 47 H 5.371118 6.958258 8.858591 7.544012 5.157532 48 H 6.700440 8.105764 9.917403 8.081602 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056413 4.762142 4.403924 47 H 4.891526 6.870337 5.982151 4.904013 4.822615 48 H 3.550591 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614152931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000035 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000000589 0.000000161 2 9 0.000000410 0.000001017 0.000000587 3 9 -0.000000237 0.000000475 -0.000000102 4 8 -0.000000088 -0.000000038 -0.000000063 5 7 0.000000955 0.000000075 0.000000327 6 7 0.000000473 -0.000000440 0.000000296 7 7 0.000000905 -0.000000323 0.000000301 8 7 -0.000000107 -0.000000070 0.000000088 9 7 -0.000000325 -0.000002107 -0.000001003 10 6 0.000000882 -0.000000927 0.000000598 11 6 0.000000322 -0.000000230 0.000000535 12 6 0.000000491 0.000000281 0.000000360 13 6 0.000000038 0.000000338 0.000000075 14 6 -0.000000155 0.000000536 0.000000087 15 6 -0.000000566 0.000000843 -0.000000090 16 6 -0.000000381 0.000000542 -0.000000091 17 6 0.000000095 0.000000135 -0.000000051 18 6 0.000000071 -0.000000287 0.000000127 19 6 -0.000000441 -0.000001655 -0.000000972 20 6 -0.000000216 -0.000000542 -0.000000412 21 6 -0.000000142 -0.000000659 -0.000000714 22 6 -0.000000497 -0.000001000 -0.000000461 23 6 -0.000000115 -0.000001444 -0.000000651 24 6 -0.000000404 -0.000001056 -0.000001039 25 6 -0.000000714 -0.000000560 -0.000000499 26 6 0.000000075 0.000000577 0.000000074 27 6 -0.000000266 0.000000450 0.000000184 28 6 -0.000000174 0.000000606 0.000000238 29 6 0.000000021 0.000000993 0.000000272 30 6 0.000000039 0.000001139 0.000000663 31 6 0.000000156 0.000000847 0.000000582 32 1 0.000000937 -0.000000995 0.000000279 33 1 0.000000942 0.000000225 0.000000774 34 1 -0.000000144 -0.000000096 -0.000000150 35 1 0.000000011 0.000000874 0.000000330 36 1 -0.000000068 0.000000109 0.000000014 37 1 0.000000082 -0.000000655 -0.000000168 38 1 -0.000000087 -0.000001294 -0.000000472 39 1 -0.000000517 -0.000001272 -0.000000919 40 1 -0.000000403 -0.000000599 -0.000000518 41 1 -0.000000278 0.000000181 -0.000000149 42 1 -0.000000037 0.000001156 0.000000367 43 1 0.000000239 0.000001410 0.000000689 44 1 0.000000589 0.000000394 0.000000635 45 1 0.000000452 0.000000006 0.000000328 46 1 -0.000000648 0.000000532 -0.000000289 47 1 -0.000000648 0.000000968 -0.000000126 48 1 -0.000000552 0.000000953 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000081 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= -7.28D-12 DEPred=-2.32D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.05826079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Quartic linear search produced a step of -0.37920. Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 -0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 -0.00000 0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 -0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 -0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 -0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 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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=-1.761041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976542 6.695302 2 9 0 -1.994932 10.815066 2.800230 3 9 0 2.386822 9.360405 -0.036208 4 8 0 1.081050 8.426430 4.479427 5 7 0 1.111862 11.203954 5.090588 6 7 0 2.122273 10.931484 5.941110 7 7 0 2.691569 12.622686 4.552999 8 7 0 -0.489685 7.380880 6.490440 9 7 0 3.765481 4.212473 11.970509 10 6 0 3.042667 11.807028 5.579356 11 6 0 1.468304 12.209225 4.271956 12 6 0 -0.110364 10.433911 5.116127 13 6 0 -0.055273 9.193680 4.184159 14 6 0 -1.352874 8.342781 4.378977 15 6 0 -1.366035 7.118862 3.456109 16 6 0 -1.475980 7.894152 5.808421 17 6 0 -2.183961 7.277337 8.050465 18 6 0 -0.864674 7.031820 7.769170 19 6 0 2.980415 4.692547 11.260196 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115373 6.360390 10.059263 22 6 0 0.815469 5.786764 10.908719 23 6 0 2.015187 5.282248 10.387343 24 6 0 2.268715 5.360277 9.011659 25 6 0 1.328092 5.933264 8.170918 26 6 0 0.068881 9.646686 2.734785 27 6 0 1.185279 9.289559 1.978182 28 6 0 1.299769 9.720091 0.665687 29 6 0 0.335903 10.505877 0.054369 30 6 0 -0.782585 10.869139 0.796872 31 6 0 -0.895172 10.438615 2.108434 32 1 0 3.999947 11.861949 6.080456 33 1 0 0.813898 12.605654 3.508078 34 1 0 0.898239 7.980065 5.329392 35 1 0 -2.211524 8.977198 4.142403 36 1 0 -2.733960 7.069964 8.957250 37 1 0 -1.029266 6.767084 10.479599 38 1 0 0.623751 5.734260 11.974967 39 1 0 3.197120 4.969658 8.608946 40 1 0 1.518963 5.987386 7.104991 41 1 0 1.958259 8.675600 2.423277 42 1 0 0.459443 10.823633 -0.974778 43 1 0 -1.569421 11.481997 0.371148 44 1 0 -0.941491 11.084450 4.839073 45 1 0 -0.251445 10.109598 6.148627 46 1 0 -0.485086 6.498890 3.638100 47 1 0 -2.260442 6.516995 3.635709 48 1 0 -1.365584 7.427196 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441313 3.879323 5.595376 2.844136 0.000000 6 N 5.930900 5.179774 6.186001 3.081552 1.348539 7 N 7.626732 5.320054 5.638808 4.495303 2.190268 8 N 2.553705 5.260899 7.402023 2.757636 4.374979 9 N 9.342829 12.683478 13.136330 9.004439 10.161487 10 C 7.211367 5.838230 6.160410 4.060324 2.081009 11 C 6.590737 4.012937 5.245925 3.808222 1.344537 12 C 4.083926 3.010026 5.825367 2.419677 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842868 15 C 3.712550 3.806260 5.595063 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262277 17 C 1.713058 6.333737 9.519743 4.973231 5.919599 18 C 2.540648 6.346716 8.770317 4.068561 5.337434 19 C 8.183196 11.567643 12.237238 7.970464 9.162640 20 C 3.979691 7.629874 9.467411 4.744954 6.048054 21 C 4.695275 8.721837 10.824953 6.069145 7.046556 22 C 6.069271 9.946345 11.620305 6.955154 7.955152 23 C 6.759253 10.210652 11.199102 6.757363 7.996137 24 C 6.292592 9.301358 9.893375 5.599372 7.131737 25 C 4.977814 7.982404 8.956736 4.461391 6.108630 26 C 5.260834 2.372492 3.623977 2.357390 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670857 29 C 7.835310 3.614989 2.350868 4.945754 5.143241 30 C 6.922375 2.342254 3.607692 4.795954 4.705001 31 C 5.602072 1.352690 4.066142 3.684555 3.675211 32 H 7.998607 6.913351 6.802461 4.783937 3.123112 33 H 6.772240 3.405404 5.056451 4.298931 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239772 35 H 2.843511 2.286067 6.225144 3.355290 4.111252 36 H 2.447740 7.244367 10.599567 6.036986 6.843340 37 H 4.419135 8.734494 11.356811 6.573350 7.301485 38 H 6.765953 10.809621 12.669872 7.977470 8.806275 39 H 7.118198 9.739989 9.730052 5.786186 7.456111 40 H 4.921979 7.361041 7.945259 3.610303 5.606793 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112197 43 H 7.364057 2.554662 4.507654 5.765366 5.435044 44 H 4.146948 2.310668 6.149663 3.359328 2.072148 45 H 3.494189 3.840468 6.765643 2.719344 2.043445 46 H 4.204445 4.648768 5.471440 2.622216 5.176639 47 H 3.462234 4.386563 6.570009 3.939971 5.954553 48 H 4.608821 3.468109 4.877587 3.358015 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430442 0.000000 9 N 9.175996 11.265187 7.627345 0.000000 10 C 1.320821 1.357195 5.735710 9.952214 0.000000 11 C 2.201448 1.321481 5.662889 11.335466 2.085588 12 C 2.431634 3.599816 3.369513 10.035488 3.470106 13 C 3.293713 4.408998 2.965449 10.001891 4.286419 14 C 4.606332 5.891128 2.475606 10.044320 5.723871 15 C 5.734075 6.925272 3.169197 10.357343 6.776705 16 C 4.710671 6.426786 1.304369 8.888139 5.981743 17 C 6.028750 8.035908 2.305422 7.756030 7.344530 18 C 5.241282 7.365352 1.377538 6.858448 6.547153 19 C 8.243386 10.390237 6.482230 1.162473 9.104486 20 C 5.629720 7.866683 2.461138 5.389761 6.853444 21 C 6.546842 8.798535 3.730684 4.829849 7.727137 22 C 7.270008 9.520754 4.875020 3.508328 8.343027 23 C 7.189876 9.401015 5.085714 2.591209 8.169774 24 C 6.363024 8.532353 4.248311 3.508925 7.344407 25 C 5.530368 7.726368 2.867736 4.831033 6.645078 26 C 4.018414 4.363596 4.421631 11.335525 4.647803 27 C 4.390749 4.473067 5.177744 11.501341 4.770325 28 C 5.474858 5.047113 6.527005 12.814546 5.615794 29 C 6.166521 5.501610 7.202098 13.905515 6.288485 30 C 5.908069 5.408619 6.683597 13.778472 6.195510 31 C 4.902785 4.859092 5.358744 12.559739 5.424614 32 H 2.100201 2.150279 6.356482 9.657235 1.081898 33 H 3.230222 2.148906 6.155654 12.278847 3.145697 34 H 3.253203 5.037137 1.906145 8.155996 4.393939 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898655 8.925610 3.349417 7.712828 8.198742 37 H 6.918981 9.124542 4.072012 5.633689 8.123672 38 H 8.103341 10.334984 5.833621 3.490891 9.145136 39 H 6.619366 8.676123 4.888209 3.492345 7.480100 40 H 5.114949 7.205197 2.520746 5.645390 6.206244 41 H 4.182232 4.544551 4.920421 10.692764 4.576310 42 H 7.113799 6.226981 8.275438 14.906971 7.113141 43 H 6.704935 6.078247 7.445182 14.691914 6.964369 44 H 3.259529 3.955645 4.080143 10.965264 4.116267 45 H 2.520535 4.186045 2.760344 9.209023 3.749201 46 H 5.634719 6.959098 2.985594 9.629333 6.662570 47 H 6.634062 7.914752 3.468627 10.539994 7.738552 48 H 6.076982 6.932217 4.175833 11.318495 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379720 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883102 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965562 2.519010 1.503241 2.479220 17 C 7.206920 4.782688 4.811653 3.912250 4.669284 18 C 6.669244 4.379708 4.263927 3.667474 4.342975 19 C 10.374123 8.959116 8.918851 8.913629 9.256480 20 C 7.385880 5.359525 5.276054 4.929758 5.473959 21 C 8.379130 6.405325 6.522882 6.142225 6.763215 22 C 9.258554 7.483800 7.588476 7.339786 7.878759 23 C 9.256352 7.670940 7.620078 7.537317 7.927661 24 C 8.367409 6.824731 6.587917 6.593404 6.867908 25 C 7.389807 5.626431 5.332753 5.231842 5.558182 26 C 3.299680 2.514486 1.523586 2.534743 2.994860 27 C 3.723702 3.582587 2.532686 3.619728 3.661338 28 C 4.385131 4.722756 3.806953 4.766762 4.653961 29 C 4.687406 5.081902 4.350867 5.121834 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211565 6.628143 7.627440 33 H 1.081163 2.855967 3.585263 4.860602 5.904210 34 H 4.396469 2.661601 1.921875 2.470296 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125455 5.740525 5.870940 4.948540 5.668877 37 H 8.624940 6.561771 6.816861 6.309131 7.040353 38 H 10.098258 8.346816 8.551336 8.271064 8.857049 39 H 8.614500 7.279924 6.928142 7.069161 7.210630 40 H 6.836661 5.136328 4.614086 4.607221 4.787253 41 H 4.017982 3.823911 2.724596 3.859939 3.813280 42 H 5.519591 6.129901 5.434732 6.172666 6.057265 43 H 4.997293 5.073673 4.697669 5.095514 5.347457 44 H 2.719164 1.091206 2.188448 2.810280 4.221222 45 H 3.299676 1.091393 2.176355 2.732481 4.175700 46 H 6.068396 4.220115 2.782950 2.168384 1.092501 47 H 6.834460 4.707091 3.511156 2.170166 1.092915 48 H 5.862929 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485246 3.716610 1.401804 26 C 3.860726 6.240638 5.749268 10.281204 6.755866 27 C 4.868284 7.230037 6.544863 10.512413 7.360063 28 C 6.122626 8.522814 7.897537 11.846703 8.739652 29 C 6.573670 8.983915 8.545678 12.898016 9.538873 30 C 5.869154 8.214591 7.958938 12.719733 9.088214 31 C 4.527862 6.852911 6.606899 11.480079 7.760466 32 H 6.767806 7.946089 7.060201 8.903340 7.156342 33 H 5.721308 7.616522 7.214023 11.287444 8.078928 34 H 2.423585 4.171094 3.155876 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825945 2.737585 2.728296 4.581548 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779753 4.033552 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638030 10.050811 9.622253 13.915463 10.609269 43 H 6.515006 8.776601 8.662071 13.615029 9.866118 44 H 3.376879 5.133310 5.001517 9.872618 6.121876 45 H 2.554101 3.920882 3.531987 8.118960 4.475599 46 H 2.763860 4.791776 4.182564 8.565566 5.078199 47 H 2.689353 4.480406 4.393031 9.430165 5.579019 48 H 3.434340 5.703705 5.399249 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030048 9.070258 9.022087 7.912757 6.702735 27 C 8.693422 9.600043 9.352073 8.129138 7.045217 28 C 10.076184 10.982955 10.710595 9.465837 8.406506 29 C 10.839124 11.845544 11.699429 10.509330 9.368649 30 C 10.323075 11.429513 11.446310 10.350880 9.121095 31 C 8.969709 10.100051 10.178341 9.135328 7.873677 32 H 7.939390 8.388140 8.110549 7.338996 6.830676 33 H 9.098620 10.063138 10.119271 9.214195 8.156424 34 H 5.101219 5.995525 5.840262 4.722350 3.528235 35 H 6.800791 8.069980 8.397440 7.540843 6.166307 36 H 2.928297 4.248915 5.272143 5.287036 4.290766 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244296 9.036264 8.657044 7.382041 6.399445 42 H 11.916417 12.911789 12.736760 11.526085 10.407401 43 H 11.054623 12.213262 12.313020 11.263444 10.001021 44 H 7.088694 8.245785 8.555161 7.777020 6.541170 45 H 5.419239 6.517950 6.812316 6.091323 4.901669 46 H 6.433289 7.420274 7.299579 6.144509 4.914670 47 H 6.774060 7.930394 8.086418 7.124051 5.812611 48 H 7.826015 8.928282 8.927713 7.816117 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617312 5.600732 6.418586 7.181774 7.195454 33 H 3.147781 3.670830 4.079428 4.070092 3.593728 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294826 8.306289 9.593965 10.024512 9.210503 37 H 8.335477 9.140086 10.509877 11.159197 10.518693 38 H 10.049673 10.625026 12.010148 12.843358 12.381219 39 H 8.134263 8.165542 9.447852 10.583811 10.567423 40 H 5.881489 6.107361 7.446190 8.457402 8.301867 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321366 3.651476 4.732555 5.438115 5.221126 47 H 4.004044 4.723082 5.635242 5.956356 5.402241 48 H 2.662849 3.187450 3.923813 4.232234 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431180 5.025307 4.971958 0.000000 35 H 2.829408 7.117599 4.766680 3.474743 0.000000 36 H 7.850811 8.751261 8.539592 5.213685 5.205116 37 H 9.141910 8.402564 9.278376 5.631273 6.814865 38 H 11.035695 9.148362 10.905981 7.020161 8.938931 39 H 9.429369 7.385219 9.487204 5.010278 8.078602 40 H 7.113864 6.458749 7.565472 2.740223 5.624271 41 H 3.368889 5.262724 4.234581 3.170633 4.520336 42 H 3.389604 7.961758 4.837069 6.929716 6.060439 43 H 2.135748 7.984887 4.096724 6.552637 4.572601 44 H 2.806357 5.153964 2.677125 3.641733 2.557116 45 H 4.104363 4.598882 3.786522 2.554962 3.024760 46 H 4.246113 7.405607 6.244744 2.639684 3.062175 47 H 4.424436 8.587071 6.821995 3.871227 2.512315 48 H 3.062602 7.870490 5.725143 3.737172 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305486 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301612 4.959075 4.305455 0.000000 40 H 4.763423 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801821 10.083014 7.316507 5.416448 42 H 11.087517 12.242328 13.914906 11.559050 9.475997 43 H 9.723340 11.167048 13.133739 11.532206 9.223529 44 H 6.023987 7.103723 9.055136 8.290398 6.096578 45 H 4.826036 5.525823 7.338651 6.660687 4.587113 46 H 5.803182 6.868345 8.444971 6.372323 4.036976 47 H 5.371107 6.958245 8.858582 7.544026 5.157549 48 H 6.700434 8.105761 9.917400 8.081608 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490529 6.393291 6.056411 4.762142 4.403924 47 H 4.891524 6.870334 5.982149 4.904014 4.822616 48 H 3.550589 5.129143 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614071619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000011 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000046 0.000000564 0.000000231 2 9 0.000000269 0.000001068 0.000000663 3 9 -0.000000339 0.000000510 -0.000000012 4 8 -0.000000093 -0.000000019 -0.000000113 5 7 0.000000557 -0.000000165 0.000000464 6 7 0.000000655 -0.000000546 0.000000307 7 7 0.000000922 -0.000000456 0.000000600 8 7 -0.000000252 0.000000024 -0.000000239 9 7 -0.000000515 -0.000001985 -0.000001165 10 6 0.000000799 -0.000000590 0.000000243 11 6 0.000000931 -0.000000004 0.000000541 12 6 0.000000401 0.000000111 0.000000371 13 6 -0.000000003 0.000000325 0.000000175 14 6 -0.000000116 0.000000648 0.000000127 15 6 -0.000000532 0.000000756 -0.000000095 16 6 0.000000037 0.000000293 0.000000130 17 6 -0.000000116 0.000000184 0.000000051 18 6 -0.000000237 -0.000000056 -0.000000292 19 6 -0.000000335 -0.000001746 -0.000000889 20 6 -0.000000229 -0.000000513 -0.000000393 21 6 -0.000000099 -0.000000808 -0.000000141 22 6 -0.000000026 -0.000001150 -0.000000593 23 6 -0.000000424 -0.000001256 -0.000000811 24 6 -0.000000473 -0.000001146 -0.000000620 25 6 -0.000000191 -0.000000773 -0.000000593 26 6 -0.000000007 0.000000550 0.000000320 27 6 -0.000000067 0.000000407 0.000000001 28 6 -0.000000166 0.000000661 0.000000075 29 6 -0.000000025 0.000000978 0.000000399 30 6 0.000000192 0.000001113 0.000000469 31 6 0.000000135 0.000000949 0.000000410 32 1 0.000000858 -0.000001014 0.000000262 33 1 0.000000789 0.000000246 0.000000686 34 1 -0.000000147 -0.000000111 -0.000000139 35 1 -0.000000023 0.000000885 0.000000320 36 1 -0.000000024 0.000000129 0.000000031 37 1 0.000000009 -0.000000550 -0.000000194 38 1 -0.000000074 -0.000001236 -0.000000569 39 1 -0.000000608 -0.000001275 -0.000000923 40 1 -0.000000492 -0.000000595 -0.000000610 41 1 -0.000000228 0.000000146 -0.000000114 42 1 -0.000000041 0.000001135 0.000000433 43 1 0.000000256 0.000001384 0.000000730 44 1 0.000000562 0.000000458 0.000000577 45 1 0.000000453 -0.000000017 0.000000351 46 1 -0.000000670 0.000000538 -0.000000296 47 1 -0.000000666 0.000000970 -0.000000116 48 1 -0.000000557 0.000000982 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000036 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= -3.18D-11 DEPred=-1.76D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.38367674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 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0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.093653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976551 6.695305 2 9 0 -1.994933 10.815062 2.800227 3 9 0 2.386828 9.360410 -0.036204 4 8 0 1.081050 8.426430 4.479427 5 7 0 1.111857 11.203956 5.090589 6 7 0 2.122269 10.931487 5.941111 7 7 0 2.691559 12.622694 4.553004 8 7 0 -0.489685 7.380875 6.490438 9 7 0 3.765479 4.212463 11.970505 10 6 0 3.042660 11.807035 5.579359 11 6 0 1.468296 12.209230 4.271960 12 6 0 -0.110367 10.433909 5.116126 13 6 0 -0.055273 9.193679 4.184159 14 6 0 -1.352874 8.342778 4.378976 15 6 0 -1.366033 7.118859 3.456108 16 6 0 -1.475980 7.894150 5.808420 17 6 0 -2.183958 7.277347 8.050468 18 6 0 -0.864673 7.031822 7.769171 19 6 0 2.980414 4.692540 11.260193 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115366 6.360403 10.059265 22 6 0 0.815476 5.786775 10.908720 23 6 0 2.015186 5.282243 10.387340 24 6 0 2.268708 5.360259 9.011655 25 6 0 1.328086 5.933250 8.170915 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289560 1.978183 28 6 0 1.299774 9.720093 0.665689 29 6 0 0.335907 10.505877 0.054369 30 6 0 -0.782583 10.869137 0.796870 31 6 0 -0.895171 10.438612 2.108432 32 1 0 3.999939 11.861958 6.080460 33 1 0 0.813888 12.605658 3.508082 34 1 0 0.898239 7.980064 5.329391 35 1 0 -2.211524 8.977194 4.142401 36 1 0 -2.733955 7.069980 8.957256 37 1 0 -1.029252 6.767109 10.479603 38 1 0 0.623764 5.734281 11.974969 39 1 0 3.197107 4.969629 8.608940 40 1 0 1.518951 5.987362 7.104986 41 1 0 1.958262 8.675603 2.423280 42 1 0 0.459448 10.823633 -0.974777 43 1 0 -1.569419 11.481993 0.371145 44 1 0 -0.941495 11.084446 4.839072 45 1 0 -0.251449 10.109596 6.148626 46 1 0 -0.485082 6.498888 3.638100 47 1 0 -2.260439 6.516991 3.635707 48 1 0 -1.365580 7.427192 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879323 5.595375 2.844138 0.000000 6 N 5.930891 5.179774 6.185998 3.081553 1.348539 7 N 7.626722 5.320054 5.638811 4.495307 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374981 9 N 9.342828 12.683480 13.136327 9.004439 10.161492 10 C 7.211357 5.838230 6.160409 4.060327 2.081009 11 C 6.590727 4.012936 5.245927 3.808226 1.344537 12 C 4.083917 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712555 3.806260 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973228 5.919589 18 C 2.540648 6.346715 8.770317 4.068560 5.337431 19 C 8.183196 11.567644 12.237236 7.970464 9.162645 20 C 3.979691 7.629874 9.467410 4.744953 6.048054 21 C 4.695276 8.721834 10.824948 6.069140 7.046547 22 C 6.069271 9.946343 11.620300 6.955150 7.955146 23 C 6.759253 10.210653 11.199100 6.757363 7.996140 24 C 6.292592 9.301363 9.893377 5.599377 7.131750 25 C 4.977813 7.982408 8.956738 4.461396 6.108642 26 C 5.260832 2.372493 3.623977 2.357389 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945753 5.143240 30 C 6.922374 2.342254 3.607692 4.795954 4.705000 31 C 5.602069 1.352690 4.066142 3.684555 3.675210 32 H 7.998598 6.913351 6.802459 4.783939 3.123112 33 H 6.772229 3.405404 5.056456 4.298935 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239774 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244363 10.599567 6.036984 6.843328 37 H 4.419137 8.734488 11.356804 6.573342 7.301467 38 H 6.765954 10.809617 12.669866 7.977464 8.806263 39 H 7.118197 9.739995 9.730057 5.786194 7.456131 40 H 4.921978 7.361047 7.945266 3.610314 5.606814 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595522 5.990102 6.112196 43 H 7.364056 2.554662 4.507654 5.765365 5.435043 44 H 4.146937 2.310669 6.149663 3.359328 2.072148 45 H 3.494178 3.840469 6.765642 2.719343 2.043445 46 H 4.204450 4.648768 5.471443 2.622217 5.176641 47 H 3.462243 4.386563 6.570012 3.939971 5.954553 48 H 4.608826 3.468108 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430446 0.000000 9 N 9.176002 11.265195 7.627345 0.000000 10 C 1.320821 1.357194 5.735714 9.952223 0.000000 11 C 2.201448 1.321481 5.662892 11.335472 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293713 4.409000 2.965450 10.001892 4.286421 14 C 4.606332 5.891130 2.475606 10.044319 5.723872 15 C 5.734075 6.925275 3.169195 10.357340 6.776707 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028741 8.035898 2.305422 7.756030 7.344521 18 C 5.241279 7.365349 1.377538 6.858448 6.547151 19 C 8.243392 10.390244 6.482229 1.162473 9.104493 20 C 5.629720 7.866684 2.461138 5.389760 6.853445 21 C 6.546832 8.798524 3.730684 4.829849 7.727127 22 C 7.270001 9.520746 4.875019 3.508328 8.343019 23 C 7.189881 9.401021 5.085714 2.591209 8.169780 24 C 6.363039 8.532370 4.248312 3.508925 7.344425 25 C 5.530382 7.726384 2.867736 4.831033 6.645094 26 C 4.018413 4.363598 4.421631 11.335525 4.647803 27 C 4.390747 4.473070 5.177744 11.501340 4.770325 28 C 5.474856 5.047115 6.527005 12.814544 5.615793 29 C 6.166519 5.501611 7.202098 13.905514 6.288484 30 C 5.908067 5.408619 6.683597 13.778472 6.195509 31 C 4.902784 4.859092 5.358745 12.559740 5.424613 32 H 2.100201 2.150279 6.356486 9.657245 1.081898 33 H 3.230222 2.148906 6.155657 12.278852 3.145697 34 H 3.253206 5.037141 1.906145 8.155996 4.393943 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898643 8.925597 3.349417 7.712828 8.198729 37 H 6.918962 9.124521 4.072011 5.633689 8.123651 38 H 8.103328 10.334969 5.833620 3.490891 9.145121 39 H 6.619391 8.676151 4.888209 3.492345 7.480129 40 H 5.114975 7.205224 2.520747 5.645390 6.206272 41 H 4.182230 4.544554 4.920421 10.692762 4.576311 42 H 7.113797 6.226981 8.275438 14.906969 7.113140 43 H 6.704933 6.078246 7.445182 14.691915 6.964368 44 H 3.259529 3.955644 4.080145 10.965267 4.116266 45 H 2.520536 4.186044 2.760346 9.209026 3.749202 46 H 5.634721 6.959103 2.985591 9.629329 6.662573 47 H 6.634063 7.914754 3.468624 10.539990 7.738553 48 H 6.076982 6.932220 4.175831 11.318492 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206910 4.782680 4.811650 3.912250 4.669289 18 C 6.669241 4.379705 4.263925 3.667474 4.342976 19 C 10.374128 8.959119 8.918851 8.913629 9.256477 20 C 7.385879 5.359524 5.276053 4.929758 5.473959 21 C 8.379121 6.405318 6.522878 6.142224 6.763217 22 C 9.258547 7.483795 7.588473 7.339786 7.878759 23 C 9.256356 7.670941 7.620078 7.537317 7.927659 24 C 8.367423 6.824739 6.587922 6.593405 6.867904 25 C 7.389820 5.626439 5.332757 5.231842 5.558178 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582587 2.532686 3.619729 3.661340 28 C 4.385133 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081901 4.350867 5.121835 5.093164 30 C 4.351845 4.392866 3.848358 4.420317 4.634279 31 C 3.660863 3.108402 2.562017 3.123680 3.613683 32 H 3.130573 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585265 4.860603 5.904213 34 H 4.396473 2.661602 1.921875 2.470295 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125442 5.740515 5.870936 4.948540 5.668882 37 H 8.624921 6.561757 6.816853 6.309129 7.040357 38 H 10.098245 8.346807 8.551330 8.271062 8.857050 39 H 8.614523 7.279937 6.928149 7.069162 7.210624 40 H 6.836684 5.136343 4.614095 4.607222 4.787246 41 H 4.017985 3.823910 2.724596 3.859941 3.813283 42 H 5.519592 6.129900 5.434732 6.172667 6.057267 43 H 4.997293 5.073673 4.697669 5.095515 5.347458 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068400 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755865 27 C 4.868284 7.230036 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573670 8.983914 8.545677 12.898015 9.538872 30 C 5.869154 8.214590 7.958938 12.719733 9.088214 31 C 4.527862 6.852908 6.606898 11.480080 7.760466 32 H 6.767806 7.946080 7.060199 8.903349 7.156343 33 H 5.721307 7.616512 7.214020 11.287449 8.078928 34 H 2.423585 4.171092 3.155874 7.093496 3.768809 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646268 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779753 4.033551 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050810 9.622253 13.915461 10.609269 43 H 6.515006 8.776600 8.662071 13.615029 9.866118 44 H 3.376877 5.133301 5.001514 9.872620 6.121875 45 H 2.554098 3.920871 3.531982 8.118962 4.475598 46 H 2.763860 4.791781 4.182565 8.565563 5.078199 47 H 2.689353 4.480413 4.393032 9.430162 5.579019 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070255 9.022087 7.912760 6.702738 27 C 8.693418 9.600039 9.352072 8.129141 7.045221 28 C 10.076180 10.982951 10.710594 9.465840 8.406509 29 C 10.839120 11.845541 11.699428 10.509332 9.368652 30 C 10.323072 11.429510 11.446310 10.350884 9.121098 31 C 8.969706 10.100048 10.178342 9.135332 7.873681 32 H 7.939379 8.388132 8.110556 7.339016 6.830695 33 H 9.098611 10.063131 10.119275 9.214208 8.156436 34 H 5.101216 5.995521 5.840262 4.722354 3.528239 35 H 6.800790 8.069980 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272143 5.287035 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036259 8.657043 7.382044 6.399448 42 H 11.916414 12.911785 12.736759 11.526088 10.407404 43 H 11.054620 12.213260 12.313020 11.263448 10.001025 44 H 7.088687 8.245780 8.555162 7.777028 6.541177 45 H 5.419231 6.517945 6.812317 6.091332 4.901678 46 H 6.433290 7.420274 7.299576 6.144504 4.914665 47 H 6.774064 7.930396 8.086416 7.124045 5.812605 48 H 7.826016 8.928282 8.927711 7.816114 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617312 5.600732 6.418584 7.181773 7.195452 33 H 3.147785 3.670835 4.079433 4.070096 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335470 9.140079 10.509870 11.159190 10.518687 38 H 10.049667 10.625020 12.010142 12.843352 12.381214 39 H 8.134269 8.165548 9.447857 10.583817 10.567429 40 H 5.881496 6.107368 7.446197 8.457409 8.301873 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438117 5.221127 47 H 4.004045 4.723084 5.635245 5.956358 5.402243 48 H 2.662850 3.187453 3.923816 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025311 4.971962 0.000000 35 H 2.829409 7.117599 4.766680 3.474743 0.000000 36 H 7.850808 8.751248 8.539580 5.213683 5.205115 37 H 9.141904 8.402542 9.278358 5.631266 6.814864 38 H 11.035690 9.148346 10.905969 7.020156 8.938930 39 H 9.429375 7.385252 9.487224 5.010284 8.078603 40 H 7.113871 6.458780 7.565492 2.740233 5.624273 41 H 3.368889 5.262725 4.234586 3.170632 4.520337 42 H 3.389604 7.961756 4.837072 6.929716 6.060440 43 H 2.135748 7.984886 4.096725 6.552637 4.572602 44 H 2.806357 5.153963 2.677123 3.641734 2.557115 45 H 4.104363 4.598882 3.786521 2.554963 3.024760 46 H 4.246114 7.405611 6.244748 2.639683 3.062176 47 H 4.424436 8.587073 6.821997 3.871226 2.512315 48 H 3.062603 7.870492 5.725146 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763421 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801814 10.083007 7.316513 5.416457 42 H 11.087516 12.242321 13.914900 11.559055 9.476003 43 H 9.723338 11.167042 13.133735 11.532212 9.223536 44 H 6.023976 7.103709 9.055128 8.290411 6.096591 45 H 4.826024 5.525808 7.338641 6.660701 4.587129 46 H 5.803188 6.868349 8.444972 6.372315 4.036967 47 H 5.371116 6.958253 8.858586 7.544016 5.157537 48 H 6.700439 8.105763 9.917401 8.081603 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393293 6.056412 4.762142 4.403924 47 H 4.891526 6.870336 5.982150 4.904013 4.822615 48 H 3.550592 5.129145 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613986777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000004 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000027 0.000000565 0.000000212 2 9 0.000000333 0.000001045 0.000000633 3 9 -0.000000303 0.000000490 -0.000000043 4 8 -0.000000100 -0.000000003 -0.000000086 5 7 0.000000621 -0.000000111 0.000000405 6 7 0.000000664 -0.000000540 0.000000361 7 7 0.000000880 -0.000000472 0.000000528 8 7 -0.000000102 -0.000000002 -0.000000088 9 7 -0.000000400 -0.000002059 -0.000001065 10 6 0.000000812 -0.000000663 0.000000306 11 6 0.000000795 -0.000000009 0.000000517 12 6 0.000000423 0.000000172 0.000000355 13 6 0.000000062 0.000000325 0.000000175 14 6 -0.000000151 0.000000549 0.000000117 15 6 -0.000000551 0.000000814 -0.000000097 16 6 -0.000000262 0.000000472 0.000000032 17 6 -0.000000043 0.000000159 -0.000000031 18 6 -0.000000149 -0.000000165 -0.000000080 19 6 -0.000000531 -0.000001612 -0.000001067 20 6 -0.000000208 -0.000000529 -0.000000396 21 6 -0.000000099 -0.000000726 -0.000000345 22 6 -0.000000129 -0.000001139 -0.000000562 23 6 -0.000000266 -0.000001351 -0.000000710 24 6 -0.000000441 -0.000001111 -0.000000690 25 6 -0.000000390 -0.000000731 -0.000000563 26 6 0.000000020 0.000000563 0.000000212 27 6 -0.000000127 0.000000417 0.000000059 28 6 -0.000000171 0.000000655 0.000000113 29 6 -0.000000006 0.000000972 0.000000364 30 6 0.000000134 0.000001124 0.000000560 31 6 0.000000132 0.000000927 0.000000443 32 1 0.000000874 -0.000001026 0.000000271 33 1 0.000000829 0.000000231 0.000000713 34 1 -0.000000156 -0.000000116 -0.000000140 35 1 0.000000001 0.000000874 0.000000321 36 1 -0.000000040 0.000000104 0.000000014 37 1 0.000000033 -0.000000604 -0.000000202 38 1 -0.000000096 -0.000001263 -0.000000543 39 1 -0.000000578 -0.000001257 -0.000000928 40 1 -0.000000459 -0.000000581 -0.000000568 41 1 -0.000000263 0.000000158 -0.000000119 42 1 -0.000000041 0.000001144 0.000000402 43 1 0.000000247 0.000001397 0.000000715 44 1 0.000000567 0.000000423 0.000000611 45 1 0.000000466 0.000000024 0.000000342 46 1 -0.000000651 0.000000531 -0.000000289 47 1 -0.000000653 0.000000968 -0.000000125 48 1 -0.000000554 0.000000967 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000592 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 0.000000029 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= -6.37D-12 DEPred=-2.09D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.74169428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 -0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 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0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-6.829541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976545 6.695305 2 9 0 -1.994932 10.815068 2.800230 3 9 0 2.386818 9.360399 -0.036210 4 8 0 1.081048 8.426430 4.479426 5 7 0 1.111865 11.203953 5.090588 6 7 0 2.122272 10.931485 5.941115 7 7 0 2.691579 12.622675 4.552995 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765484 4.212477 11.970508 10 6 0 3.042670 11.807023 5.579359 11 6 0 1.468313 12.209218 4.271951 12 6 0 -0.110363 10.433912 5.116126 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352876 8.342783 4.378979 15 6 0 -1.366040 7.118865 3.456111 16 6 0 -1.475982 7.894155 5.808422 17 6 0 -2.183962 7.277339 8.050466 18 6 0 -0.864675 7.031822 7.769172 19 6 0 2.980418 4.692551 11.260196 20 6 0 0.122897 6.437262 8.679397 21 6 0 -0.115382 6.360371 10.059261 22 6 0 0.815461 5.786746 10.908717 23 6 0 2.015188 5.282250 10.387342 24 6 0 2.268725 5.360298 9.011662 25 6 0 1.328101 5.933285 8.170921 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505874 0.054368 30 6 0 -0.782586 10.869138 0.796871 31 6 0 -0.895173 10.438615 2.108433 32 1 0 3.999948 11.861944 6.080462 33 1 0 0.813911 12.605644 3.508068 34 1 0 0.898237 7.980066 5.329392 35 1 0 -2.211525 8.977202 4.142405 36 1 0 -2.733961 7.069968 8.957252 37 1 0 -1.029283 6.767048 10.479596 38 1 0 0.623736 5.734226 11.974963 39 1 0 3.197137 4.969696 8.608950 40 1 0 1.518979 5.987422 7.104996 41 1 0 1.958256 8.675597 2.423276 42 1 0 0.459441 10.823629 -0.974779 43 1 0 -1.569421 11.481997 0.371147 44 1 0 -0.941488 11.084453 4.839072 45 1 0 -0.251445 10.109600 6.148626 46 1 0 -0.485090 6.498892 3.638100 47 1 0 -2.260447 6.516998 3.635712 48 1 0 -1.365591 7.427198 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441314 3.879325 5.595377 2.844135 0.000000 6 N 5.930898 5.179776 6.186009 3.081555 1.348539 7 N 7.626733 5.320058 5.638805 4.495298 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374977 9 N 9.342829 12.683478 13.136327 9.004438 10.161483 10 C 7.211366 5.838234 6.160415 4.060323 2.081009 11 C 6.590740 4.012940 5.245919 3.808216 1.344537 12 C 4.083928 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842867 15 C 3.712548 3.806259 5.595063 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333739 9.519743 4.973231 5.919599 18 C 2.540648 6.346717 8.770317 4.068561 5.337434 19 C 8.183197 11.567643 12.237236 7.970463 9.162637 20 C 3.979691 7.629875 9.467411 4.744954 6.048053 21 C 4.695275 8.721845 10.824958 6.069151 7.046569 22 C 6.069271 9.946351 11.620309 6.955159 7.955163 23 C 6.759254 10.210653 11.199100 6.757363 7.996135 24 C 6.292594 9.301353 9.893368 5.599365 7.131721 25 C 4.977815 7.982398 8.956729 4.461383 6.108613 26 C 5.260835 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033114 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602073 1.352690 4.066142 3.684556 3.675213 32 H 7.998604 6.913355 6.802469 4.783937 3.123112 33 H 6.772245 3.405407 5.056436 4.298922 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244368 10.599567 6.036986 6.843340 37 H 4.419135 8.734508 11.356822 6.573362 7.301511 38 H 6.765952 10.809630 12.669880 7.977478 8.806293 39 H 7.118199 9.739979 9.730040 5.786173 7.456084 40 H 4.921981 7.361029 7.945246 3.610284 5.606762 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112199 43 H 7.364059 2.554662 4.507654 5.765366 5.435046 44 H 4.146950 2.310669 6.149663 3.359328 2.072149 45 H 3.494190 3.840468 6.765643 2.719343 2.043445 46 H 4.204445 4.648766 5.471438 2.622217 5.176638 47 H 3.462232 4.386563 6.570009 3.939971 5.954552 48 H 4.608820 3.468107 4.877588 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430438 0.000000 9 N 9.175990 11.265177 7.627345 0.000000 10 C 1.320821 1.357194 5.735707 9.952205 0.000000 11 C 2.201448 1.321481 5.662887 11.335460 2.085588 12 C 2.431634 3.599816 3.369514 10.035487 3.470106 13 C 3.293715 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169197 10.357345 6.776706 16 C 4.710669 6.426785 1.304369 8.888139 5.981741 17 C 6.028747 8.035908 2.305422 7.756031 7.344528 18 C 5.241279 7.365350 1.377538 6.858448 6.547150 19 C 8.243381 10.390228 6.482230 1.162473 9.104477 20 C 5.629717 7.866680 2.461138 5.389761 6.853440 21 C 6.546854 8.798548 3.730686 4.829848 7.727150 22 C 7.270018 9.520764 4.875021 3.508327 8.343036 23 C 7.189871 9.401008 5.085714 2.591209 8.169767 24 C 6.363004 8.532329 4.248310 3.508925 7.344382 25 C 5.530347 7.726344 2.867734 4.831033 6.645053 26 C 4.018419 4.363595 4.421631 11.335524 4.647806 27 C 4.390756 4.473064 5.177744 11.501339 4.770328 28 C 5.474866 5.047111 6.527005 12.814544 5.615799 29 C 6.166528 5.501610 7.202098 13.905513 6.288491 30 C 5.908074 5.408621 6.683597 13.778471 6.195515 31 C 4.902789 4.859094 5.358745 12.559739 5.424617 32 H 2.100200 2.150279 6.356478 9.657223 1.081898 33 H 3.230222 2.148906 6.155652 12.278841 3.145697 34 H 3.253204 5.037131 1.906145 8.155995 4.393936 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898651 8.925610 3.349417 7.712830 8.198739 37 H 6.919006 9.124571 4.072016 5.633688 8.123699 38 H 8.103358 10.335004 5.833623 3.490891 9.145155 39 H 6.619335 8.676085 4.888206 3.492345 7.480062 40 H 5.114913 7.205157 2.520742 5.645390 6.206203 41 H 4.182239 4.544545 4.920420 10.692762 4.576313 42 H 7.113806 6.226981 8.275438 14.906969 7.113147 43 H 6.704939 6.078250 7.445182 14.691913 6.964374 44 H 3.259528 3.955647 4.080145 10.965264 4.116267 45 H 2.520533 4.186045 2.760344 9.209022 3.749200 46 H 5.634722 6.959093 2.985595 9.629336 6.662569 47 H 6.634063 7.914749 3.468626 10.539994 7.738551 48 H 6.076986 6.932216 4.175833 11.318497 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206922 4.782690 4.811653 3.912250 4.669284 18 C 6.669244 4.379710 4.263928 3.667475 4.342976 19 C 10.374117 8.959116 8.918850 8.913629 9.256481 20 C 7.385878 5.359526 5.276054 4.929758 5.473960 21 C 8.379144 6.405338 6.522889 6.142228 6.763213 22 C 9.258565 7.483810 7.588482 7.339788 7.878758 23 C 9.256347 7.670940 7.620078 7.537318 7.927662 24 C 8.367390 6.824721 6.587911 6.593403 6.867912 25 C 7.389787 5.626419 5.332746 5.231840 5.558186 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723696 3.582587 2.532686 3.619728 3.661338 28 C 4.385125 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351844 4.392866 3.848359 4.420316 4.634277 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585258 4.860600 5.904205 34 H 4.396463 2.661600 1.921874 2.470296 3.062320 35 H 4.899379 2.735876 2.167493 1.093495 2.153895 36 H 8.125457 5.740526 5.870940 4.948539 5.668876 37 H 8.624967 6.561793 6.816874 6.309136 7.040350 38 H 10.098278 8.346831 8.551345 8.271066 8.857046 39 H 8.614468 7.279906 6.928131 7.069158 7.210635 40 H 6.836626 5.136305 4.614071 4.607217 4.787260 41 H 4.017974 3.823911 2.724596 3.859939 3.813280 42 H 5.519588 6.129901 5.434732 6.172667 6.057264 43 H 4.997295 5.073673 4.697669 5.095515 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541119 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749269 10.281203 6.755866 27 C 4.868284 7.230037 6.544864 10.512411 7.360063 28 C 6.122626 8.522814 7.897537 11.846702 8.739652 29 C 6.573670 8.983916 8.545678 12.898015 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088214 31 C 4.527862 6.852912 6.606900 11.480079 7.760467 32 H 6.767803 7.946085 7.060197 8.903329 7.156337 33 H 5.721308 7.616525 7.214024 11.287439 8.078928 34 H 2.423585 4.171094 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737582 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685835 4.591098 2.151776 41 H 4.885064 7.125894 6.264945 9.746826 6.893310 42 H 7.638030 10.050811 9.622254 13.915461 10.609269 43 H 6.515006 8.776603 8.662072 13.615028 9.866119 44 H 3.376881 5.133313 5.001520 9.872618 6.121878 45 H 2.554100 3.920883 3.531988 8.118960 4.475600 46 H 2.763860 4.791777 4.182565 8.565568 5.078201 47 H 2.689352 4.480404 4.393029 9.430165 5.579018 48 H 3.434340 5.703704 5.399250 10.233845 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912751 6.702728 27 C 8.693429 9.600048 9.352072 8.129131 7.045210 28 C 10.076190 10.982960 10.710594 9.465831 8.406499 29 C 10.839130 11.845549 11.699428 10.509323 9.368643 30 C 10.323082 11.429519 11.446310 10.350875 9.121089 31 C 8.969716 10.100057 10.178342 9.135322 7.873671 32 H 7.939401 8.388148 8.110540 7.338968 6.830650 33 H 9.098635 10.063149 10.119268 9.214177 8.156406 34 H 5.101226 5.995529 5.840262 4.722344 3.528227 35 H 6.800794 8.069982 8.397441 7.540841 6.166305 36 H 2.928294 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084234 41 H 8.244302 9.036268 8.657043 7.382034 6.399437 42 H 11.916423 12.911794 12.736759 11.526079 10.407395 43 H 11.054630 12.213268 12.313020 11.263439 10.001016 44 H 7.088707 8.245796 8.555162 7.777012 6.541160 45 H 5.419253 6.517961 6.812316 6.091313 4.901658 46 H 6.433287 7.420273 7.299581 6.144515 4.914676 47 H 6.774054 7.930389 8.086419 7.124057 5.812617 48 H 7.826015 8.928282 8.927715 7.816121 6.534653 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617316 5.600738 6.418593 7.181782 7.195460 33 H 3.147773 3.670818 4.079415 4.070083 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100475 36 H 7.294826 8.306289 9.593965 10.024513 9.210504 37 H 8.335490 9.140098 10.509888 11.159209 10.518706 38 H 10.049681 10.625034 12.010156 12.843366 12.381228 39 H 8.134251 8.165529 9.447839 10.583800 10.567412 40 H 5.881475 6.107346 7.446177 8.457389 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651474 4.732552 5.438112 5.221124 47 H 4.004044 4.723082 5.635242 5.956356 5.402242 48 H 2.662849 3.187451 3.923814 4.232234 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025305 4.971951 0.000000 35 H 2.829409 7.117598 4.766680 3.474742 0.000000 36 H 7.850812 8.751256 8.539597 5.213685 5.205116 37 H 9.141923 8.402590 9.278404 5.631283 6.814871 38 H 11.035704 9.148380 10.906001 7.020168 8.938934 39 H 9.429358 7.385177 9.487174 5.010267 8.078598 40 H 7.113852 6.458706 7.565439 2.740204 5.624267 41 H 3.368889 5.262730 4.234568 3.170632 4.520336 42 H 3.389604 7.961767 4.837059 6.929716 6.060440 43 H 2.135748 7.984894 4.096722 6.552637 4.572602 44 H 2.806357 5.153963 2.677130 3.641733 2.557116 45 H 4.104363 4.598880 3.786524 2.554961 3.024758 46 H 4.246111 7.405608 6.244736 2.639685 3.062175 47 H 4.424436 8.587071 6.821992 3.871228 2.512316 48 H 3.062601 7.870494 5.725137 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801832 10.083021 7.316494 5.416433 42 H 11.087517 12.242339 13.914914 11.559039 9.475984 43 H 9.723341 11.167061 13.133748 11.532196 9.223518 44 H 6.023990 7.103746 9.055152 8.290383 6.096559 45 H 4.826037 5.525848 7.338667 6.660670 4.587090 46 H 5.803183 6.868343 8.444968 6.372330 4.036987 47 H 5.371105 6.958235 8.858574 7.544035 5.157561 48 H 6.700433 8.105759 9.917399 8.081613 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393289 6.056408 4.762142 4.403924 47 H 4.891523 6.870334 5.982150 4.904015 4.822615 48 H 3.550591 5.129143 4.542110 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615060907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000017 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2969 2757. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000080 0.000000615 0.000000185 2 9 0.000000290 0.000001068 0.000000641 3 9 -0.000000315 0.000000511 -0.000000035 4 8 -0.000000132 -0.000000004 -0.000000085 5 7 0.000000578 -0.000000107 0.000000402 6 7 0.000000669 -0.000000568 0.000000217 7 7 0.000000894 -0.000000401 0.000000576 8 7 -0.000000274 0.000000031 -0.000000156 9 7 -0.000000495 -0.000001993 -0.000001149 10 6 0.000000833 -0.000000648 0.000000337 11 6 0.000000860 -0.000000059 0.000000576 12 6 0.000000412 0.000000153 0.000000426 13 6 0.000000030 0.000000318 0.000000136 14 6 -0.000000152 0.000000679 0.000000140 15 6 -0.000000513 0.000000747 -0.000000097 16 6 0.000000035 0.000000290 0.000000043 17 6 -0.000000058 0.000000130 0.000000039 18 6 -0.000000133 -0.000000128 -0.000000171 19 6 -0.000000157 -0.000001868 -0.000000731 20 6 -0.000000206 -0.000000545 -0.000000288 21 6 -0.000000122 -0.000000697 -0.000000441 22 6 -0.000000285 -0.000001036 -0.000000503 23 6 -0.000000420 -0.000001257 -0.000000800 24 6 -0.000000439 -0.000001124 -0.000000940 25 6 -0.000000432 -0.000000727 -0.000000573 26 6 0.000000017 0.000000569 0.000000243 27 6 -0.000000150 0.000000441 0.000000058 28 6 -0.000000131 0.000000607 0.000000160 29 6 -0.000000042 0.000001002 0.000000359 30 6 0.000000143 0.000001125 0.000000497 31 6 0.000000196 0.000000886 0.000000492 32 1 0.000000868 -0.000001005 0.000000265 33 1 0.000000799 0.000000232 0.000000698 34 1 -0.000000136 -0.000000109 -0.000000172 35 1 -0.000000024 0.000000852 0.000000321 36 1 -0.000000001 0.000000126 0.000000028 37 1 0.000000071 -0.000000555 -0.000000193 38 1 -0.000000043 -0.000001245 -0.000000496 39 1 -0.000000557 -0.000001318 -0.000000906 40 1 -0.000000486 -0.000000609 -0.000000564 41 1 -0.000000233 0.000000157 -0.000000132 42 1 -0.000000036 0.000001142 0.000000408 43 1 0.000000246 0.000001392 0.000000722 44 1 0.000000575 0.000000433 0.000000552 45 1 0.000000444 0.000000012 0.000000358 46 1 -0.000000682 0.000000533 -0.000000296 47 1 -0.000000670 0.000000969 -0.000000120 48 1 -0.000000556 0.000000982 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000049 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 4.32D-11 DEPred=-6.83D-12 R=-6.33D+00 Trust test=-6.33D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.24377648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.237903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976552 6.695303 2 9 0 -1.994933 10.815058 2.800226 3 9 0 2.386835 9.360419 -0.036201 4 8 0 1.081053 8.426429 4.479427 5 7 0 1.111852 11.203958 5.090589 6 7 0 2.122269 10.931488 5.941104 7 7 0 2.691543 12.622710 4.553008 8 7 0 -0.489684 7.380870 6.490436 9 7 0 3.765475 4.212456 11.970506 10 6 0 3.042653 11.807044 5.579356 11 6 0 1.468281 12.209241 4.271967 12 6 0 -0.110369 10.433906 5.116128 13 6 0 -0.055271 9.193677 4.184159 14 6 0 -1.352871 8.342773 4.378973 15 6 0 -1.366026 7.118854 3.456106 16 6 0 -1.475978 7.894146 5.808417 17 6 0 -2.183955 7.277349 8.050467 18 6 0 -0.864671 7.031821 7.769169 19 6 0 2.980411 4.692534 11.260193 20 6 0 0.122899 6.437260 8.679395 21 6 0 -0.115353 6.360429 10.059267 22 6 0 0.815488 5.786800 10.908723 23 6 0 2.015184 5.282239 10.387340 24 6 0 2.268693 5.360227 9.011651 25 6 0 1.328073 5.933220 8.170910 26 6 0 0.068884 9.646685 2.734785 27 6 0 1.185286 9.289564 1.978185 28 6 0 1.299779 9.720098 0.665692 29 6 0 0.335911 10.505881 0.054372 30 6 0 -0.782581 10.869137 0.796871 31 6 0 -0.895170 10.438611 2.108433 32 1 0 3.999935 11.861969 6.080453 33 1 0 0.813868 12.605671 3.508095 34 1 0 0.898241 7.980061 5.329390 35 1 0 -2.211522 8.977187 4.142397 36 1 0 -2.733952 7.069984 8.957256 37 1 0 -1.029227 6.767160 10.479607 38 1 0 0.623786 5.734328 11.974976 39 1 0 3.197082 4.969574 8.608933 40 1 0 1.518928 5.987312 7.104978 41 1 0 1.958267 8.675608 2.423282 42 1 0 0.459453 10.823639 -0.974774 43 1 0 -1.569418 11.481993 0.371146 44 1 0 -0.941499 11.084440 4.839074 45 1 0 -0.251449 10.109591 6.148627 46 1 0 -0.485076 6.498884 3.638099 47 1 0 -2.260433 6.516985 3.635703 48 1 0 -1.365572 7.427187 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916173 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441297 3.879320 5.595373 2.844140 0.000000 6 N 5.930890 5.179771 6.185986 3.081550 1.348539 7 N 7.626715 5.320048 5.638814 4.495316 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374984 9 N 9.342828 12.683480 13.136330 9.004440 10.161499 10 C 7.211354 5.838225 6.160401 4.060330 2.081009 11 C 6.590718 4.012931 5.245935 3.808235 1.344537 12 C 4.083910 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712559 3.806261 5.595068 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930519 4.262276 17 C 1.713058 6.333731 9.519743 4.973227 5.919584 18 C 2.540648 6.346713 8.770317 4.068559 5.337430 19 C 8.183196 11.567644 12.237238 7.970466 9.162651 20 C 3.979691 7.629873 9.467411 4.744953 6.048054 21 C 4.695276 8.721824 10.824941 6.069131 7.046528 22 C 6.069272 9.946334 11.620294 6.955143 7.955131 23 C 6.759252 10.210652 11.199102 6.757364 7.996145 24 C 6.292591 9.301370 9.893387 5.599387 7.131773 25 C 4.977812 7.982415 8.956748 4.461407 6.108666 26 C 5.260830 2.372493 3.623977 2.357389 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835308 3.614989 2.350868 4.945753 5.143237 30 C 6.922371 2.342254 3.607692 4.795954 4.704997 31 C 5.602067 1.352690 4.066142 3.684555 3.675207 32 H 7.998597 6.913346 6.802447 4.783941 3.123112 33 H 6.772218 3.405398 5.056473 4.298946 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239778 35 H 2.843509 2.286067 6.225145 3.355290 4.111252 36 H 2.447742 7.244360 10.599567 6.036982 6.843322 37 H 4.419138 8.734469 11.356790 6.573326 7.301432 38 H 6.765955 10.809604 12.669855 7.977452 8.806238 39 H 7.118195 9.740009 9.730074 5.786211 7.456169 40 H 4.921975 7.361063 7.945285 3.610339 5.606859 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112193 43 H 7.364053 2.554662 4.507654 5.765365 5.435040 44 H 4.146926 2.310669 6.149664 3.359328 2.072148 45 H 3.494172 3.840470 6.765641 2.719343 2.043446 46 H 4.204454 4.648770 5.471447 2.622216 5.176642 47 H 3.462249 4.386563 6.570014 3.939971 5.954553 48 H 4.608830 3.468110 4.877592 3.358013 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441953 6.430452 0.000000 9 N 9.176012 11.265210 7.627345 0.000000 10 C 1.320821 1.357194 5.735721 9.952238 0.000000 11 C 2.201448 1.321481 5.662896 11.335483 2.085588 12 C 2.431634 3.599816 3.369515 10.035492 3.470106 13 C 3.293710 4.409003 2.965450 10.001893 4.286421 14 C 4.606332 5.891131 2.475606 10.044319 5.723873 15 C 5.734073 6.925279 3.169193 10.357338 6.776708 16 C 4.710672 6.426788 1.304369 8.888138 5.981745 17 C 6.028740 8.035894 2.305422 7.756029 7.344520 18 C 5.241281 7.365350 1.377538 6.858447 6.547154 19 C 8.243401 10.390258 6.482229 1.162473 9.104507 20 C 5.629725 7.866688 2.461138 5.389760 6.853451 21 C 6.546815 8.798506 3.730681 4.829849 7.727110 22 C 7.269988 9.520733 4.875018 3.508328 8.343007 23 C 7.189888 9.401032 5.085713 2.591209 8.169792 24 C 6.363068 8.532405 4.248313 3.508925 7.344461 25 C 5.530412 7.726418 2.867738 4.831033 6.645130 26 C 4.018406 4.363599 4.421631 11.335526 4.647799 27 C 4.390738 4.473073 5.177745 11.501342 4.770320 28 C 5.474845 5.047117 6.527006 12.814546 5.615785 29 C 6.166509 5.501609 7.202099 13.905516 6.288476 30 C 5.908060 5.408615 6.683597 13.778473 6.195501 31 C 4.902778 4.859089 5.358745 12.559741 5.424607 32 H 2.100201 2.150279 6.356493 9.657264 1.081898 33 H 3.230222 2.148906 6.155660 12.278861 3.145697 34 H 3.253207 5.037150 1.906146 8.155997 4.393949 35 H 5.082950 6.123600 3.320578 10.941044 6.138347 36 H 6.898642 8.925590 3.349417 7.712826 8.198727 37 H 6.918928 9.124482 4.072006 5.633689 8.123614 38 H 8.103303 10.334942 5.833617 3.490891 9.145095 39 H 6.619437 8.676207 4.888212 3.492345 7.480186 40 H 5.115027 7.205281 2.520752 5.645391 6.206331 41 H 4.182221 4.544562 4.920422 10.692764 4.576307 42 H 7.113787 6.226978 8.275438 14.906971 7.113130 43 H 6.704927 6.078239 7.445182 14.691916 6.964359 44 H 3.259531 3.955642 4.080142 10.965267 4.116266 45 H 2.520538 4.186044 2.760346 9.209025 3.749203 46 H 5.634719 6.959109 2.985589 9.629326 6.662575 47 H 6.634062 7.914757 3.468623 10.539988 7.738554 48 H 6.076978 6.932223 4.175829 11.318489 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379726 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883108 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519008 1.503240 2.479221 17 C 7.206903 4.782673 4.811647 3.912250 4.669292 18 C 6.669240 4.379701 4.263924 3.667474 4.342977 19 C 10.374138 8.959119 8.918852 8.913628 9.256475 20 C 7.385881 5.359521 5.276052 4.929757 5.473958 21 C 8.379101 6.405300 6.522868 6.142221 6.763219 22 C 9.258532 7.483780 7.588465 7.339783 7.878761 23 C 9.256363 7.670941 7.620078 7.537316 7.927657 24 C 8.367452 6.824753 6.587930 6.593406 6.867899 25 C 7.389848 5.626454 5.332767 5.231844 5.558172 26 C 3.299686 2.514486 1.523586 2.534744 2.994862 27 C 3.723712 3.582586 2.532686 3.619729 3.661342 28 C 4.385138 4.722755 3.806953 4.766764 4.653966 29 C 4.687409 5.081901 4.350867 5.121836 5.093166 30 C 4.351843 4.392866 3.848358 4.420317 4.634281 31 C 3.660862 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211565 6.628145 7.627442 33 H 1.081163 2.855967 3.585271 4.860605 5.904219 34 H 4.396481 2.661603 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167494 1.093495 2.153894 36 H 8.125433 5.740508 5.870933 4.948540 5.668886 37 H 8.624882 6.561725 6.816835 6.309123 7.040362 38 H 10.098218 8.346785 8.551318 8.271059 8.857054 39 H 8.614569 7.279961 6.928165 7.069165 7.210616 40 H 6.836733 5.136374 4.614116 4.607226 4.787235 41 H 4.017995 3.823910 2.724596 3.859941 3.813284 42 H 5.519593 6.129900 5.434732 6.172668 6.057269 43 H 4.997289 5.073673 4.697669 5.095515 5.347460 44 H 2.719160 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068407 4.220115 2.782952 2.168384 1.092501 47 H 6.834464 4.707090 3.511156 2.170166 1.092915 48 H 5.862936 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695979 0.000000 20 C 3.594640 2.534340 1.468779 4.227288 0.000000 21 C 4.719461 3.025746 2.501359 3.715892 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544863 10.512413 7.360062 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983913 8.545677 12.898017 9.538872 30 C 5.869154 8.214588 7.958937 12.719734 9.088213 31 C 4.527861 6.852906 6.606897 11.480081 7.760465 32 H 6.767809 7.946081 7.060204 8.903367 7.156352 33 H 5.721306 7.616502 7.214017 11.287456 8.078928 34 H 2.423585 4.171091 3.155874 7.093497 3.768809 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825940 2.737592 2.728296 4.581549 2.162636 38 H 6.862963 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881604 4.632052 2.674487 3.407296 40 H 3.779755 4.033546 2.685833 4.591099 2.151775 41 H 4.885066 7.125894 6.264945 9.746828 6.893311 42 H 7.638031 10.050809 9.622252 13.915463 10.609269 43 H 6.515005 8.776597 8.662069 13.615030 9.866117 44 H 3.376873 5.133292 5.001507 9.872619 6.121870 45 H 2.554097 3.920864 3.531978 8.118961 4.475594 46 H 2.763860 4.791784 4.182566 8.565560 5.078198 47 H 2.689354 4.480418 4.393034 9.430160 5.579019 48 H 3.434340 5.703712 5.399250 10.233838 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030035 9.070247 9.022088 7.912769 6.702748 27 C 8.693410 9.600032 9.352073 8.129151 7.045231 28 C 10.076172 10.982944 10.710595 9.465849 8.406519 29 C 10.839112 11.845534 11.699429 10.509341 9.368661 30 C 10.323063 11.429502 11.446310 10.350892 9.121107 31 C 8.969696 10.100040 10.178342 9.135339 7.873690 32 H 7.939364 8.388121 8.110571 7.339057 6.830734 33 H 9.098591 10.063116 10.119280 9.214233 8.156461 34 H 5.101208 5.995515 5.840262 4.722363 3.528250 35 H 6.800787 8.069977 8.397440 7.540846 6.166311 36 H 2.928303 4.248918 5.272140 5.287030 4.290759 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244285 9.036253 8.657045 7.382054 6.399459 42 H 11.916406 12.911778 12.736760 11.526097 10.407413 43 H 11.054610 12.213252 12.313020 11.263455 10.001032 44 H 7.088668 8.245764 8.555160 7.777039 6.541189 45 H 5.419210 6.517928 6.812315 6.091344 4.901693 46 H 6.433293 7.420276 7.299573 6.144496 4.914657 47 H 6.774072 7.930402 8.086414 7.124036 5.812595 48 H 7.826018 8.928283 8.927709 7.816109 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617307 5.600724 6.418574 7.181761 7.195443 33 H 3.147794 3.670851 4.079448 4.070107 3.593735 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294821 8.306287 9.593963 10.024510 9.210499 37 H 8.335453 9.140064 10.509855 11.159175 10.518670 38 H 10.049655 10.625008 12.010130 12.843340 12.381201 39 H 8.134285 8.165564 9.447874 10.583833 10.567443 40 H 5.881515 6.107388 7.446216 8.457426 8.301890 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321370 3.651482 4.732561 5.438120 5.221130 47 H 4.004046 4.723085 5.635247 5.956360 5.402244 48 H 2.662851 3.187454 3.923818 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462580 0.000000 33 H 3.094514 4.161867 0.000000 34 H 4.431180 5.025316 4.971971 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850806 8.751248 8.539567 5.213682 5.205115 37 H 9.141886 8.402506 9.278318 5.631252 6.814857 38 H 11.035677 9.148320 10.905941 7.020146 8.938926 39 H 9.429389 7.385316 9.487266 5.010299 8.078607 40 H 7.113888 6.458842 7.565537 2.740258 5.624278 41 H 3.368889 5.262718 4.234604 3.170632 4.520338 42 H 3.389604 7.961744 4.837082 6.929716 6.060440 43 H 2.135748 7.984876 4.096725 6.552637 4.572601 44 H 2.806358 5.153964 2.677118 3.641733 2.557114 45 H 4.104364 4.598884 3.786519 2.554963 3.024762 46 H 4.246116 7.405612 6.244758 2.639681 3.062176 47 H 4.424437 8.587074 6.822001 3.871225 2.512314 48 H 3.062605 7.870490 5.725154 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305502 0.000000 38 H 4.707973 2.456689 0.000000 39 H 6.301604 4.959075 4.305455 0.000000 40 H 4.763413 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801800 10.082997 7.316531 5.416478 42 H 11.087515 12.242306 13.914888 11.559071 9.476020 43 H 9.723335 11.167025 13.133722 11.532226 9.223551 44 H 6.023966 7.103676 9.055104 8.290432 6.096617 45 H 4.826016 5.525773 7.338617 6.660724 4.587159 46 H 5.803191 6.868355 8.444976 6.372304 4.036953 47 H 5.371122 6.958267 8.858597 7.544001 5.157518 48 H 6.700443 8.105766 9.917404 8.081596 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490535 6.393297 6.056414 4.762141 4.403923 47 H 4.891528 6.870338 5.982151 4.904011 4.822616 48 H 3.550592 5.129148 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613071129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000033 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000098 0.000000541 0.000000273 2 9 0.000000360 0.000001026 0.000000616 3 9 -0.000000288 0.000000481 -0.000000052 4 8 -0.000000069 -0.000000010 -0.000000084 5 7 0.000000672 -0.000000220 0.000000482 6 7 0.000000527 -0.000000430 0.000000313 7 7 0.000001053 -0.000000431 0.000000501 8 7 -0.000000024 -0.000000034 -0.000000126 9 7 -0.000000419 -0.000002053 -0.000001085 10 6 0.000000799 -0.000000695 0.000000309 11 6 0.000000657 -0.000000093 0.000000570 12 6 0.000000514 0.000000243 0.000000332 13 6 0.000000043 0.000000339 0.000000185 14 6 -0.000000148 0.000000480 0.000000096 15 6 -0.000000574 0.000000851 -0.000000090 16 6 -0.000000380 0.000000503 0.000000086 17 6 -0.000000101 0.000000179 -0.000000030 18 6 -0.000000159 -0.000000113 -0.000000145 19 6 -0.000000558 -0.000001575 -0.000001084 20 6 -0.000000195 -0.000000534 -0.000000461 21 6 -0.000000094 -0.000000744 -0.000000288 22 6 -0.000000115 -0.000001160 -0.000000551 23 6 -0.000000234 -0.000001375 -0.000000723 24 6 -0.000000427 -0.000001112 -0.000000622 25 6 -0.000000384 -0.000000709 -0.000000574 26 6 0.000000030 0.000000551 0.000000184 27 6 -0.000000123 0.000000402 0.000000072 28 6 -0.000000201 0.000000686 0.000000085 29 6 0.000000018 0.000000957 0.000000361 30 6 0.000000123 0.000001116 0.000000605 31 6 0.000000074 0.000000962 0.000000428 32 1 0.000000881 -0.000001023 0.000000267 33 1 0.000000828 0.000000265 0.000000682 34 1 -0.000000158 -0.000000131 -0.000000117 35 1 0.000000010 0.000000888 0.000000322 36 1 -0.000000073 0.000000107 0.000000006 37 1 0.000000020 -0.000000617 -0.000000183 38 1 -0.000000098 -0.000001272 -0.000000556 39 1 -0.000000586 -0.000001246 -0.000000925 40 1 -0.000000436 -0.000000584 -0.000000569 41 1 -0.000000268 0.000000155 -0.000000108 42 1 -0.000000042 0.000001144 0.000000403 43 1 0.000000253 0.000001395 0.000000707 44 1 0.000000563 0.000000414 0.000000643 45 1 0.000000464 0.000000017 0.000000316 46 1 -0.000000638 0.000000531 -0.000000285 47 1 -0.000000643 0.000000968 -0.000000130 48 1 -0.000000552 0.000000956 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000048 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= -1.73D-11 DEPred=-2.24D-11 R= 7.72D-01 Trust test= 7.72D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.19562338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.390222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695306 2 9 0 -1.994934 10.815066 2.800228 3 9 0 2.386820 9.360400 -0.036209 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111864 11.203953 5.090588 6 7 0 2.122268 10.931486 5.941120 7 7 0 2.691581 12.622672 4.552996 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765485 4.212474 11.970506 10 6 0 3.042668 11.807023 5.579363 11 6 0 1.468316 12.209215 4.271950 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366040 7.118864 3.456112 16 6 0 -1.475982 7.894156 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980419 4.692549 11.260194 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115382 6.360369 10.059261 22 6 0 0.815461 5.786743 10.908716 23 6 0 2.015189 5.282249 10.387341 24 6 0 2.268725 5.360299 9.011660 25 6 0 1.328102 5.933287 8.170920 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505873 0.054367 30 6 0 -0.782587 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999945 11.861944 6.080470 33 1 0 0.813916 12.605640 3.508063 34 1 0 0.898236 7.980068 5.329392 35 1 0 -2.211526 8.977202 4.142405 36 1 0 -2.733960 7.069974 8.957254 37 1 0 -1.029283 6.767045 10.479597 38 1 0 0.623736 5.734222 11.974962 39 1 0 3.197138 4.969698 8.608948 40 1 0 1.518980 5.987425 7.104995 41 1 0 1.958256 8.675598 2.423277 42 1 0 0.459441 10.823627 -0.974780 43 1 0 -1.569422 11.481994 0.371144 44 1 0 -0.941489 11.084454 4.839070 45 1 0 -0.251448 10.109602 6.148625 46 1 0 -0.485090 6.498893 3.638101 47 1 0 -2.260447 6.516998 3.635714 48 1 0 -1.365591 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441311 3.879327 5.595377 2.844134 0.000000 6 N 5.930892 5.179779 6.186013 3.081556 1.348539 7 N 7.626730 5.320062 5.638803 4.495295 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683479 13.136325 9.004437 10.161483 10 C 7.211361 5.838237 6.160418 4.060322 2.081009 11 C 6.590738 4.012944 5.245915 3.808212 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519743 4.973230 5.919596 18 C 2.540648 6.346717 8.770317 4.068561 5.337432 19 C 8.183197 11.567644 12.237234 7.970463 9.162637 20 C 3.979691 7.629876 9.467410 4.744954 6.048052 21 C 4.695275 8.721846 10.824958 6.069152 7.046570 22 C 6.069271 9.946353 11.620308 6.955159 7.955163 23 C 6.759254 10.210653 11.199099 6.757362 7.996135 24 C 6.292594 9.301353 9.893366 5.599364 7.131720 25 C 4.977815 7.982398 8.956727 4.461381 6.108611 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033114 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998598 6.913358 6.802474 4.783936 3.123112 33 H 6.772245 3.405411 5.056429 4.298918 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599567 6.036986 6.843336 37 H 4.419135 8.734510 11.356822 6.573362 7.301512 38 H 6.765952 10.809632 12.669879 7.977478 8.806295 39 H 7.118199 9.739978 9.730037 5.786172 7.456082 40 H 4.921981 7.361028 7.945244 3.610283 5.606759 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146950 2.310669 6.149662 3.359328 2.072149 45 H 3.494186 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648765 5.471438 2.622217 5.176637 47 H 3.462234 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468105 4.877590 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175989 11.265174 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952202 0.000000 11 C 2.201448 1.321481 5.662886 11.335458 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891126 2.475606 10.044320 5.723871 15 C 5.734077 6.925269 3.169196 10.357343 6.776705 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028741 8.035905 2.305422 7.756031 7.344522 18 C 5.241276 7.365347 1.377538 6.858448 6.547146 19 C 8.243380 10.390225 6.482230 1.162473 9.104474 20 C 5.629715 7.866677 2.461138 5.389761 6.853436 21 C 6.546852 8.798547 3.730687 4.829849 7.727147 22 C 7.270016 9.520763 4.875022 3.508328 8.343034 23 C 7.189870 9.401005 5.085714 2.591209 8.169763 24 C 6.363002 8.532324 4.248310 3.508925 7.344378 25 C 5.530344 7.726340 2.867733 4.831033 6.645049 26 C 4.018422 4.363596 4.421631 11.335524 4.647808 27 C 4.390759 4.473062 5.177744 11.501338 4.770330 28 C 5.474869 5.047111 6.527005 12.814543 5.615802 29 C 6.166532 5.501612 7.202098 13.905512 6.288495 30 C 5.908078 5.408625 6.683597 13.778471 6.195519 31 C 4.902792 4.859097 5.358745 12.559739 5.424621 32 H 2.100200 2.150279 6.356475 9.657219 1.081898 33 H 3.230222 2.148906 6.155652 12.278840 3.145697 34 H 3.253204 5.037128 1.906144 8.155995 4.393934 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898644 8.925606 3.349417 7.712831 8.198732 37 H 6.919004 9.124571 4.072017 5.633688 8.123697 38 H 8.103357 10.335004 5.833623 3.490891 9.145153 39 H 6.619334 8.676079 4.888206 3.492345 7.480057 40 H 5.114910 7.205151 2.520741 5.645390 6.206198 41 H 4.182241 4.544542 4.920420 10.692760 4.576314 42 H 7.113810 6.226983 8.275438 14.906968 7.113152 43 H 6.704943 6.078255 7.445182 14.691914 6.964379 44 H 3.259528 3.955648 4.080147 10.965267 4.116267 45 H 2.520532 4.186045 2.760346 9.209026 3.749200 46 H 5.634722 6.959091 2.985594 9.629333 6.662569 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076988 6.932216 4.175833 11.318495 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669242 4.379710 4.263928 3.667474 4.342975 19 C 10.374116 8.959118 8.918851 8.913629 9.256479 20 C 7.385877 5.359528 5.276055 4.929758 5.473959 21 C 8.379145 6.405340 6.522890 6.142228 6.763212 22 C 9.258565 7.483813 7.588483 7.339789 7.878756 23 C 9.256346 7.670942 7.620078 7.537318 7.927661 24 C 8.367387 6.824722 6.587911 6.593402 6.867911 25 C 7.389784 5.626420 5.332745 5.231839 5.558185 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723693 3.582587 2.532686 3.619728 3.661339 28 C 4.385123 4.722756 3.806953 4.766763 4.653962 29 C 4.687402 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904203 34 H 4.396461 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624970 6.561796 6.816876 6.309137 7.040350 38 H 10.098279 8.346835 8.551346 8.271067 8.857045 39 H 8.614464 7.279907 6.928130 7.069157 7.210634 40 H 6.836621 5.136305 4.614070 4.607216 4.787259 41 H 4.017969 3.823910 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057265 43 H 4.997298 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782949 2.168384 1.092501 47 H 6.834457 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573671 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767801 7.946078 7.060192 8.903325 7.156332 33 H 5.721308 7.616525 7.214024 11.287438 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638031 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776603 8.662072 13.615029 9.866119 44 H 3.376882 5.133314 5.001521 9.872621 6.121880 45 H 2.554099 3.920880 3.531988 8.118963 4.475602 46 H 2.763860 4.791777 4.182565 8.565566 5.078200 47 H 2.689352 4.480405 4.393029 9.430163 5.579016 48 H 3.434340 5.703705 5.399250 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912750 6.702727 27 C 8.693429 9.600047 9.352071 8.129130 7.045208 28 C 10.076190 10.982960 10.710593 9.465829 8.406497 29 C 10.839131 11.845550 11.699428 10.509322 9.368641 30 C 10.323083 11.429519 11.446310 10.350874 9.121088 31 C 8.969718 10.100058 10.178342 9.135322 7.873671 32 H 7.939397 8.388144 8.110535 7.338963 6.830644 33 H 9.098637 10.063151 10.119267 9.214174 8.156403 34 H 5.101226 5.995529 5.840261 4.722343 3.528226 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084233 41 H 8.244302 9.036267 8.657042 7.382032 6.399435 42 H 11.916424 12.911794 12.736759 11.526077 10.407393 43 H 11.054631 12.213270 12.313020 11.263438 10.001015 44 H 7.088711 8.245800 8.555165 7.777014 6.541162 45 H 5.419256 6.517965 6.812319 6.091316 4.901659 46 H 6.433286 7.420272 7.299579 6.144513 4.914675 47 H 6.774053 7.930387 8.086417 7.124055 5.812615 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600741 6.418597 7.181787 7.195465 33 H 3.147770 3.670812 4.079409 4.070079 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593965 10.024512 9.210504 37 H 8.335491 9.140099 10.509889 11.159210 10.518708 38 H 10.049682 10.625034 12.010156 12.843367 12.381229 39 H 8.134250 8.165527 9.447837 10.583798 10.567410 40 H 5.881473 6.107344 7.446175 8.457387 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929691 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025304 4.971948 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751248 8.539596 5.213684 5.205115 37 H 9.141926 8.402586 9.278408 5.631284 6.814872 38 H 11.035705 9.148377 10.906004 7.020168 8.938935 39 H 9.429357 7.385171 9.487169 5.010266 8.078597 40 H 7.113850 6.458700 7.565435 2.740203 5.624266 41 H 3.368889 5.262732 4.234560 3.170632 4.520337 42 H 3.389604 7.961772 4.837056 6.929716 6.060441 43 H 2.135748 7.984899 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677131 3.641733 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246111 7.405607 6.244733 2.639685 3.062175 47 H 4.424436 8.587071 6.821991 3.871227 2.512316 48 H 3.062601 7.870495 5.725135 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801832 10.083021 7.316492 5.416431 42 H 11.087517 12.242341 13.914915 11.559036 9.475982 43 H 9.723341 11.167063 13.133750 11.532194 9.223516 44 H 6.023990 7.103751 9.055157 8.290384 6.096559 45 H 4.826034 5.525851 7.338671 6.660672 4.587091 46 H 5.803184 6.868342 8.444967 6.372328 4.036985 47 H 5.371107 6.958234 8.858572 7.544033 5.157560 48 H 6.700434 8.105759 9.917398 8.081611 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056408 4.762142 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615757427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000036 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1329 708. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000007 0.000000606 0.000000128 2 9 0.000000260 0.000001085 0.000000658 3 9 -0.000000349 0.000000520 -0.000000012 4 8 -0.000000146 0.000000019 -0.000000104 5 7 0.000000390 0.000000121 0.000000146 6 7 0.000001002 -0.000000799 0.000000547 7 7 0.000000493 -0.000000591 0.000000597 8 7 -0.000000184 0.000000021 -0.000000126 9 7 -0.000000372 -0.000002068 -0.000001033 10 6 0.000000851 -0.000000514 0.000000221 11 6 0.000001229 0.000000225 0.000000451 12 6 0.000000246 -0.000000021 0.000000410 13 6 0.000000079 0.000000269 0.000000145 14 6 -0.000000136 0.000000695 0.000000190 15 6 -0.000000498 0.000000731 -0.000000098 16 6 -0.000000197 0.000000399 -0.000000116 17 6 -0.000000005 0.000000140 -0.000000028 18 6 -0.000000203 -0.000000215 0.000000066 19 6 -0.000000563 -0.000001629 -0.000001109 20 6 -0.000000225 -0.000000514 -0.000000297 21 6 -0.000000061 -0.000000728 -0.000000382 22 6 -0.000000062 -0.000001113 -0.000000581 23 6 -0.000000350 -0.000001297 -0.000000691 24 6 -0.000000469 -0.000001161 -0.000000726 25 6 -0.000000338 -0.000000801 -0.000000513 26 6 0.000000028 0.000000576 0.000000279 27 6 -0.000000117 0.000000440 0.000000016 28 6 -0.000000118 0.000000603 0.000000143 29 6 -0.000000044 0.000000996 0.000000379 30 6 0.000000167 0.000001132 0.000000448 31 6 0.000000192 0.000000901 0.000000474 32 1 0.000000837 -0.000001035 0.000000275 33 1 0.000000827 0.000000160 0.000000793 34 1 -0.000000139 -0.000000106 -0.000000176 35 1 -0.000000018 0.000000838 0.000000327 36 1 0.000000017 0.000000118 0.000000040 37 1 0.000000050 -0.000000527 -0.000000203 38 1 -0.000000055 -0.000001223 -0.000000558 39 1 -0.000000611 -0.000001297 -0.000000914 40 1 -0.000000500 -0.000000605 -0.000000611 41 1 -0.000000234 0.000000153 -0.000000129 42 1 -0.000000038 0.000001139 0.000000418 43 1 0.000000245 0.000001392 0.000000728 44 1 0.000000575 0.000000451 0.000000542 45 1 0.000000451 0.000000022 0.000000428 46 1 -0.000000686 0.000000531 -0.000000301 47 1 -0.000000673 0.000000970 -0.000000119 48 1 -0.000000555 0.000000988 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000074 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= -1.23D-11 DEPred=-2.39D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.04795602D-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= 1.81373703D-03 Quartic linear search produced a step of -0.33058. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 -0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 -0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 -0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 -0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 -0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 -0.00000 0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 -0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 0.00000 2.11181 A5 2.25689 -0.00000 -0.00000 0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 -0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 -0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 -0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 -0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 -0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 -0.00000 0.00000 1.91710 A22 1.92663 0.00000 -0.00000 0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 -0.00000 0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 -0.00000 0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 -0.00000 0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 -0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 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-0.00000 2.09374 A58 2.09510 -0.00000 -0.00000 0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A60 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09365 0.00000 -0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A63 2.10857 -0.00000 -0.00000 0.00000 -0.00000 2.10857 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 -0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 -0.00000 0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 -0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 -0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 -0.00000 0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 -0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 -0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 -0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 0.00000 2.14728 A84 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00001 3.11756 D3 0.00669 -0.00000 -0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 -0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 0.00000 -0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 -0.00000 -0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 -0.00000 -0.00000 0.00000 -0.00000 0.04392 D14 -1.56102 0.00000 0.00001 -0.00000 0.00000 -1.56102 D15 2.57658 0.00000 0.00001 -0.00000 0.00000 2.57659 D16 0.53644 0.00000 0.00001 -0.00000 0.00000 0.53644 D17 1.54051 0.00000 0.00001 -0.00000 0.00000 1.54051 D18 -0.60507 0.00000 0.00001 -0.00000 0.00001 -0.60506 D19 -2.64521 0.00000 0.00001 -0.00000 0.00001 -2.64521 D20 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 -0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 -0.00000 0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 -0.00000 -0.00000 -0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00000 0.00000 0.92729 D31 3.04347 0.00000 0.00000 0.00000 0.00000 3.04347 D32 -1.12614 0.00000 0.00000 0.00000 0.00000 -1.12614 D33 3.05566 0.00000 0.00000 0.00000 0.00000 3.05566 D34 -1.11134 0.00000 0.00000 0.00000 0.00000 -1.11134 D35 1.00224 0.00000 0.00000 0.00000 0.00000 1.00224 D36 -1.13918 -0.00000 0.00000 0.00000 0.00000 -1.13918 D37 0.97700 -0.00000 0.00000 0.00000 0.00000 0.97700 D38 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 -0.00000 0.00000 0.00000 0.00000 -1.05419 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 -0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02811 D45 1.01243 0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 0.00000 -0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 0.00000 -0.00000 0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 -0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 0.00000 -0.00000 0.00000 0.00000 -1.05699 D52 -2.11154 -0.00000 -0.00000 -0.00000 -0.00000 -2.11155 D53 1.04537 -0.00000 -0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 -0.00000 -0.00000 1.00726 D55 3.10225 -0.00000 0.00000 -0.00000 0.00000 3.10225 D56 -1.09027 -0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13042 0.00000 0.00000 -0.00000 0.00000 -1.13042 D58 0.96457 0.00000 0.00000 -0.00000 0.00000 0.96457 D59 3.05524 0.00000 0.00000 -0.00000 0.00000 3.05524 D60 3.08693 -0.00000 0.00000 -0.00000 0.00000 3.08693 D61 -1.10126 0.00000 0.00000 -0.00000 0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 -0.00000 0.00000 0.98940 D63 2.36322 -0.00000 -0.00000 -0.00001 -0.00001 2.36320 D64 -0.80572 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00085 D83 0.00668 0.00000 0.00000 -0.00000 0.00000 0.00668 D84 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 0.00000 0.00000 -0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 -0.00000 0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 -0.00000 0.00000 -3.13182 D93 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D94 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 0.00000 -0.00000 0.00000 0.00000 -0.00362 D96 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 -0.00000 0.00000 -0.00000 -3.13303 D99 3.13780 -0.00000 -0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 -0.00000 0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 -0.00000 0.00000 0.00000 -3.12673 D102 0.01498 0.00000 -0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 -0.00000 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.866542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964476 7.976565 6.695310 2 9 0 -1.994935 10.815060 2.800225 3 9 0 2.386828 9.360408 -0.036205 4 8 0 1.081051 8.426431 4.479427 5 7 0 1.111857 11.203957 5.090587 6 7 0 2.122265 10.931493 5.941115 7 7 0 2.691563 12.622690 4.552998 8 7 0 -0.489685 7.380875 6.490439 9 7 0 3.765478 4.212456 11.970502 10 6 0 3.042658 11.807038 5.579361 11 6 0 1.468300 12.209225 4.271952 12 6 0 -0.110367 10.433911 5.116125 13 6 0 -0.055273 9.193679 4.184158 14 6 0 -1.352873 8.342778 4.378977 15 6 0 -1.366032 7.118858 3.456111 16 6 0 -1.475979 7.894154 5.808422 17 6 0 -2.183955 7.277360 8.050473 18 6 0 -0.864672 7.031827 7.769173 19 6 0 2.980413 4.692534 11.260191 20 6 0 0.122899 6.437262 8.679397 21 6 0 -0.115372 6.360386 10.059264 22 6 0 0.815469 5.786756 10.908718 23 6 0 2.015186 5.282239 10.387339 24 6 0 2.268714 5.360272 9.011656 25 6 0 1.328092 5.933265 8.170917 26 6 0 0.068881 9.646684 2.734784 27 6 0 1.185282 9.289559 1.978182 28 6 0 1.299773 9.720091 0.665688 29 6 0 0.335905 10.505875 0.054368 30 6 0 -0.782585 10.869134 0.796868 31 6 0 -0.895173 10.438610 2.108431 32 1 0 3.999936 11.861963 6.080465 33 1 0 0.813896 12.605648 3.508069 34 1 0 0.898239 7.980065 5.329391 35 1 0 -2.211523 8.977194 4.142401 36 1 0 -2.733951 7.070001 8.957263 37 1 0 -1.029264 6.767080 10.479602 38 1 0 0.623751 5.734249 11.974966 39 1 0 3.197117 4.969652 8.608941 40 1 0 1.518963 5.987389 7.104990 41 1 0 1.958262 8.675603 2.423279 42 1 0 0.459446 10.823631 -0.974779 43 1 0 -1.569421 11.481990 0.371143 44 1 0 -0.941495 11.084448 4.839070 45 1 0 -0.251449 10.109598 6.148625 46 1 0 -0.485081 6.498888 3.638102 47 1 0 -2.260438 6.516989 3.635713 48 1 0 -1.365583 7.427189 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441295 3.879324 5.595375 2.844137 0.000000 6 N 5.930881 5.179776 6.186005 3.081557 1.348539 7 N 7.626713 5.320056 5.638806 4.495302 2.190268 8 N 2.553705 5.260901 7.402024 2.757638 4.374983 9 N 9.342829 12.683482 13.136328 9.004440 10.161497 10 C 7.211347 5.838233 6.160413 4.060327 2.081009 11 C 6.590719 4.012938 5.245919 3.808219 1.344537 12 C 4.083909 3.010027 5.825366 2.419676 1.444803 13 C 4.031218 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874927 2.437432 3.842867 15 C 3.712559 3.806260 5.595068 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262274 17 C 1.713058 6.333731 9.519743 4.973228 5.919583 18 C 2.540648 6.346715 8.770318 4.068561 5.337430 19 C 8.183197 11.567646 12.237237 7.970466 9.162649 20 C 3.979691 7.629875 9.467412 4.744955 6.048056 21 C 4.695275 8.721841 10.824954 6.069147 7.046561 22 C 6.069271 9.946349 11.620305 6.955156 7.955159 23 C 6.759253 10.210655 11.199101 6.757365 7.996145 24 C 6.292593 9.301360 9.893374 5.599373 7.131743 25 C 4.977814 7.982404 8.956735 4.461391 6.108632 26 C 5.260829 2.372493 3.623977 2.357390 3.010434 27 C 6.418391 3.621696 2.346591 2.648033 3.654774 28 C 7.588152 4.075574 1.343024 4.033113 4.670857 29 C 7.835307 3.614989 2.350868 4.945754 5.143241 30 C 6.922371 2.342254 3.607692 4.795954 4.705001 31 C 5.602066 1.352690 4.066142 3.684555 3.675212 32 H 7.998587 6.913354 6.802467 4.783941 3.123112 33 H 6.772224 3.405405 5.056439 4.298926 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239774 35 H 2.843508 2.286066 6.225146 3.355290 4.111251 36 H 2.447740 7.244359 10.599567 6.036982 6.843319 37 H 4.419136 8.734500 11.356814 6.573353 7.301490 38 H 6.765953 10.809626 12.669873 7.977472 8.806283 39 H 7.118198 9.739989 9.730050 5.786186 7.456117 40 H 4.921980 7.361038 7.945258 3.610301 5.606793 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595522 5.990102 6.112197 43 H 7.364053 2.554662 4.507654 5.765366 5.435045 44 H 4.146928 2.310670 6.149663 3.359328 2.072148 45 H 3.494169 3.840469 6.765642 2.719343 2.043445 46 H 4.204456 4.648767 5.471443 2.622217 5.176639 47 H 3.462249 4.386564 6.570015 3.939971 5.954553 48 H 4.608829 3.468108 4.877594 3.358017 5.253495 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430446 0.000000 9 N 9.176008 11.265199 7.627345 0.000000 10 C 1.320821 1.357194 5.735716 9.952228 0.000000 11 C 2.201448 1.321481 5.662893 11.335476 2.085588 12 C 2.431634 3.599816 3.369518 10.035496 3.470106 13 C 3.293716 4.408998 2.965452 10.001894 4.286422 14 C 4.606333 5.891128 2.475606 10.044319 5.723872 15 C 5.734078 6.925273 3.169193 10.357337 6.776708 16 C 4.710668 6.426783 1.304369 8.888138 5.981740 17 C 6.028732 8.035891 2.305422 7.756031 7.344512 18 C 5.241277 7.365347 1.377538 6.858448 6.547148 19 C 8.243397 10.390247 6.482229 1.162473 9.104497 20 C 5.629722 7.866684 2.461138 5.389761 6.853445 21 C 6.546846 8.798539 3.730686 4.829848 7.727141 22 C 7.270014 9.520761 4.875021 3.508327 8.343034 23 C 7.189885 9.401023 5.085714 2.591209 8.169783 24 C 6.363032 8.532359 4.248310 3.508925 7.344415 25 C 5.530372 7.726370 2.867734 4.831033 6.645082 26 C 4.018418 4.363597 4.421632 11.335527 4.647806 27 C 4.390754 4.473066 5.177746 11.501341 4.770328 28 C 5.474863 5.047112 6.527007 12.814546 5.615797 29 C 6.166525 5.501609 7.202099 13.905515 6.288488 30 C 5.908072 5.408620 6.683598 13.778474 6.195513 31 C 4.902788 4.859093 5.358746 12.559742 5.424617 32 H 2.100200 2.150279 6.356487 9.657250 1.081898 33 H 3.230222 2.148906 6.155657 12.278856 3.145697 34 H 3.253209 5.037138 1.906147 8.155998 4.393943 35 H 5.082950 6.123600 3.320579 10.941044 6.138346 36 H 6.898631 8.925587 3.349417 7.712830 8.198717 37 H 6.918984 9.124547 4.072016 5.633688 8.123675 38 H 8.103347 10.334992 5.833622 3.490891 9.145143 39 H 6.619377 8.676131 4.888206 3.492345 7.480111 40 H 5.114953 7.205197 2.520742 5.645390 6.206247 41 H 4.182237 4.544549 4.920422 10.692763 4.576314 42 H 7.113803 6.226979 8.275439 14.906971 7.113144 43 H 6.704937 6.078248 7.445184 14.691917 6.964371 44 H 3.259528 3.955646 4.080147 10.965272 4.116266 45 H 2.520533 4.186045 2.760349 9.209031 3.749201 46 H 5.634723 6.959098 2.985590 9.629326 6.662573 47 H 6.634064 7.914752 3.468620 10.539983 7.738553 48 H 6.076987 6.932219 4.175830 11.318489 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541661 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445122 2.965558 2.519008 1.503240 2.479221 17 C 7.206905 4.782675 4.811648 3.912250 4.669291 18 C 6.669240 4.379705 4.263926 3.667474 4.342976 19 C 10.374132 8.959123 8.918853 8.913628 9.256473 20 C 7.385881 5.359526 5.276055 4.929758 5.473957 21 C 8.379136 6.405330 6.522885 6.142227 6.763213 22 C 9.258561 7.483806 7.588479 7.339787 7.878755 23 C 9.256359 7.670945 7.620080 7.537317 7.927656 24 C 8.367414 6.824735 6.587918 6.593403 6.867903 25 C 7.389808 5.626432 5.332753 5.231840 5.558177 26 C 3.299679 2.514486 1.523586 2.534744 2.994861 27 C 3.723698 3.582587 2.532686 3.619729 3.661342 28 C 4.385126 4.722755 3.806953 4.766764 4.653965 29 C 4.687402 5.081901 4.350867 5.121836 5.093165 30 C 4.351842 4.392866 3.848358 4.420317 4.634281 31 C 3.660861 3.108402 2.562017 3.123681 3.613683 32 H 3.130573 4.456891 5.211568 6.628144 7.627444 33 H 1.081163 2.855967 3.585259 4.860600 5.904207 34 H 4.396469 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735876 2.167493 1.093495 2.153895 36 H 8.125434 5.740508 5.870933 4.948540 5.668885 37 H 8.624946 6.561776 6.816866 6.309134 7.040354 38 H 10.098267 8.346823 8.551340 8.271065 8.857046 39 H 8.614505 7.279928 6.928142 7.069158 7.210623 40 H 6.836659 5.136327 4.614084 4.607217 4.787247 41 H 4.017977 3.823910 2.724596 3.859941 3.813284 42 H 5.519587 6.129900 5.434732 6.172668 6.057268 43 H 4.997293 5.073673 4.697669 5.095515 5.347459 44 H 2.719166 1.091206 2.188448 2.810279 4.221221 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068394 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862929 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762441 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240634 5.749268 10.281206 6.755867 27 C 4.868285 7.230035 6.544864 10.512413 7.360064 28 C 6.122626 8.522813 7.897537 11.846703 8.739653 29 C 6.573671 8.983913 8.545678 12.898017 9.538874 30 C 5.869154 8.214588 7.958938 12.719735 9.088215 31 C 4.527861 6.852906 6.606899 11.480082 7.760468 32 H 6.767803 7.946069 7.060196 8.903354 7.156343 33 H 5.721305 7.616508 7.214020 11.287452 8.078929 34 H 2.423584 4.171091 3.155875 7.093497 3.768811 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779750 4.033554 2.685834 4.591098 2.151776 41 H 4.885065 7.125893 6.264945 9.746828 6.893311 42 H 7.638031 10.050810 9.622254 13.915463 10.609270 43 H 6.515006 8.776598 8.662071 13.615031 9.866119 44 H 3.376876 5.133296 5.001514 9.872625 6.121877 45 H 2.554096 3.920864 3.531982 8.118967 4.475600 46 H 2.763861 4.791785 4.182566 8.565559 5.078198 47 H 2.689353 4.480415 4.393030 9.430155 5.579014 48 H 3.434340 5.703710 5.399250 10.233838 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030051 9.070261 9.022089 7.912757 6.702734 27 C 8.693425 9.600044 9.352073 8.129138 7.045216 28 C 10.076186 10.982957 10.710595 9.465837 8.406505 29 C 10.839127 11.845547 11.699430 10.509329 9.368649 30 C 10.323078 11.429516 11.446312 10.350881 9.121094 31 C 8.969713 10.100054 10.178344 9.135328 7.873677 32 H 7.939392 8.388146 8.110559 7.339006 6.830681 33 H 9.098626 10.063145 10.119278 9.214198 8.156424 34 H 5.101222 5.995527 5.840264 4.722351 3.528235 35 H 6.800794 8.069982 8.397441 7.540842 6.166305 36 H 2.928295 4.248914 5.272145 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036265 8.657044 7.382040 6.399444 42 H 11.916420 12.911791 12.736761 11.526085 10.407400 43 H 11.054627 12.213266 12.313022 11.263445 10.001021 44 H 7.088699 8.245792 8.555167 7.777024 6.541171 45 H 5.419244 6.517957 6.812322 6.091327 4.901671 46 H 6.433287 7.420270 7.299573 6.144503 4.914666 47 H 6.774056 7.930387 8.086410 7.124042 5.812604 48 H 7.826014 8.928279 8.927709 7.816112 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617316 5.600738 6.418591 7.181779 7.195457 33 H 3.147776 3.670821 4.079418 4.070083 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294821 8.306286 9.593963 10.024510 9.210499 37 H 8.335482 9.140090 10.509881 11.159202 10.518699 38 H 10.049676 10.625028 12.010150 12.843361 12.381223 39 H 8.134262 8.165540 9.447850 10.583810 10.567422 40 H 5.881486 6.107358 7.446188 8.457400 8.301864 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321366 3.651478 4.732557 5.438117 5.221127 47 H 4.004046 4.723085 5.635247 5.956361 5.402245 48 H 2.662852 3.187456 3.923819 4.232240 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025313 4.971956 0.000000 35 H 2.829409 7.117599 4.766678 3.474742 0.000000 36 H 7.850805 8.751235 8.539574 5.213682 5.205114 37 H 9.141916 8.402565 9.278383 5.631277 6.814870 38 H 11.035699 9.148368 10.905990 7.020164 8.938934 39 H 9.429368 7.385233 9.487206 5.010277 8.078599 40 H 7.113861 6.458754 7.565468 2.740220 5.624268 41 H 3.368889 5.262730 4.234572 3.170632 4.520337 42 H 3.389604 7.961763 4.837060 6.929716 6.060441 43 H 2.135748 7.984891 4.096720 6.552637 4.572602 44 H 2.806358 5.153963 2.677128 3.641734 2.557115 45 H 4.104363 4.598880 3.786524 2.554963 3.024759 46 H 4.246113 7.405612 6.244739 2.639682 3.062176 47 H 4.424438 8.587074 6.821993 3.871224 2.512316 48 H 3.062604 7.870497 5.725140 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801824 10.083015 7.316506 5.416447 42 H 11.087515 12.242332 13.914909 11.559048 9.475994 43 H 9.723335 11.167054 13.133744 11.532205 9.223527 44 H 6.023968 7.103729 9.055143 8.290402 6.096577 45 H 4.826015 5.525829 7.338658 6.660691 4.587112 46 H 5.803194 6.868346 8.444967 6.372314 4.036971 47 H 5.371120 6.958243 8.858576 7.544015 5.157541 48 H 6.700441 8.105762 9.917398 8.081602 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393293 6.056411 4.762142 4.403922 47 H 4.891527 6.870340 5.982153 4.904014 4.822613 48 H 3.550595 5.129148 4.542113 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615071383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000002 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2740 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000034 0.000000602 0.000000248 2 9 0.000000330 0.000001052 0.000000625 3 9 -0.000000297 0.000000489 -0.000000049 4 8 -0.000000142 0.000000010 -0.000000069 5 7 0.000000696 -0.000000280 0.000000520 6 7 0.000000491 -0.000000435 0.000000084 7 7 0.000001119 -0.000000303 0.000000493 8 7 -0.000000136 0.000000068 -0.000000117 9 7 -0.000000461 -0.000002019 -0.000001122 10 6 0.000000783 -0.000000770 0.000000400 11 6 0.000000614 -0.000000176 0.000000668 12 6 0.000000538 0.000000287 0.000000427 13 6 0.000000080 0.000000366 0.000000193 14 6 -0.000000173 0.000000579 0.000000106 15 6 -0.000000525 0.000000806 -0.000000101 16 6 -0.000000112 0.000000354 0.000000158 17 6 -0.000000123 0.000000089 -0.000000009 18 6 -0.000000152 -0.000000058 -0.000000301 19 6 -0.000000395 -0.000001703 -0.000000946 20 6 -0.000000205 -0.000000557 -0.000000372 21 6 -0.000000102 -0.000000659 -0.000000290 22 6 -0.000000140 -0.000001150 -0.000000534 23 6 -0.000000312 -0.000001320 -0.000000725 24 6 -0.000000434 -0.000001104 -0.000000737 25 6 -0.000000381 -0.000000814 -0.000000627 26 6 0.000000020 0.000000553 0.000000208 27 6 -0.000000150 0.000000426 0.000000077 28 6 -0.000000161 0.000000646 0.000000115 29 6 -0.000000024 0.000000981 0.000000359 30 6 0.000000125 0.000001123 0.000000563 31 6 0.000000157 0.000000912 0.000000450 32 1 0.000000902 -0.000001000 0.000000267 33 1 0.000000802 0.000000269 0.000000642 34 1 -0.000000147 -0.000000136 -0.000000147 35 1 -0.000000021 0.000000845 0.000000308 36 1 -0.000000040 0.000000093 0.000000017 37 1 0.000000033 -0.000000590 -0.000000202 38 1 -0.000000090 -0.000001272 -0.000000537 39 1 -0.000000569 -0.000001255 -0.000000917 40 1 -0.000000466 -0.000000560 -0.000000553 41 1 -0.000000253 0.000000154 -0.000000122 42 1 -0.000000038 0.000001143 0.000000401 43 1 0.000000250 0.000001396 0.000000715 44 1 0.000000566 0.000000392 0.000000586 45 1 0.000000455 0.000000062 0.000000304 46 1 -0.000000663 0.000000529 -0.000000282 47 1 -0.000000663 0.000000967 -0.000000132 48 1 -0.000000549 0.000000968 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000038 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.14D-11 DEPred=-1.87D-11 R= 6.09D-01 Trust test= 6.09D-01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.98559223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 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0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-3.416208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976547 6.695305 2 9 0 -1.994934 10.815067 2.800228 3 9 0 2.386820 9.360402 -0.036208 4 8 0 1.081048 8.426430 4.479427 5 7 0 1.111863 11.203953 5.090589 6 7 0 2.122269 10.931485 5.941118 7 7 0 2.691578 12.622675 4.552997 8 7 0 -0.489686 7.380881 6.490441 9 7 0 3.765484 4.212476 11.970506 10 6 0 3.042668 11.807024 5.579362 11 6 0 1.468313 12.209217 4.271951 12 6 0 -0.110365 10.433913 5.116126 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352876 8.342782 4.378978 15 6 0 -1.366039 7.118864 3.456110 16 6 0 -1.475982 7.894154 5.808422 17 6 0 -2.183961 7.277341 8.050467 18 6 0 -0.864675 7.031822 7.769171 19 6 0 2.980418 4.692550 11.260194 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115379 6.360376 10.059262 22 6 0 0.815464 5.786751 10.908717 23 6 0 2.015189 5.282249 10.387341 24 6 0 2.268722 5.360293 9.011660 25 6 0 1.328098 5.933280 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289557 1.978181 28 6 0 1.299768 9.720088 0.665687 29 6 0 0.335902 10.505874 0.054368 30 6 0 -0.782586 10.869137 0.796870 31 6 0 -0.895173 10.438614 2.108433 32 1 0 3.999945 11.861945 6.080467 33 1 0 0.813912 12.605643 3.508067 34 1 0 0.898237 7.980066 5.329392 35 1 0 -2.211525 8.977200 4.142405 36 1 0 -2.733960 7.069971 8.957253 37 1 0 -1.029277 6.767058 10.479597 38 1 0 0.623742 5.734235 11.974963 39 1 0 3.197132 4.969686 8.608947 40 1 0 1.518974 5.987413 7.104993 41 1 0 1.958257 8.675599 2.423277 42 1 0 0.459442 10.823630 -0.974779 43 1 0 -1.569421 11.481995 0.371146 44 1 0 -0.941490 11.084453 4.839071 45 1 0 -0.251448 10.109601 6.148626 46 1 0 -0.485088 6.498892 3.638099 47 1 0 -2.260445 6.516996 3.635712 48 1 0 -1.365590 7.427197 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441311 3.879326 5.595377 2.844134 0.000000 6 N 5.930894 5.179777 6.186010 3.081555 1.348539 7 N 7.626731 5.320060 5.638804 4.495296 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683478 13.136326 9.004437 10.161483 10 C 7.211362 5.838235 6.160416 4.060323 2.081009 11 C 6.590738 4.012941 5.245917 3.808214 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842867 15 C 3.712550 3.806259 5.595063 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519742 4.973230 5.919596 18 C 2.540648 6.346717 8.770317 4.068561 5.337432 19 C 8.183197 11.567643 12.237234 7.970463 9.162636 20 C 3.979691 7.629875 9.467410 4.744954 6.048052 21 C 4.695275 8.721844 10.824956 6.069149 7.046565 22 C 6.069271 9.946350 11.620306 6.955157 7.955159 23 C 6.759254 10.210653 11.199099 6.757362 7.996134 24 C 6.292593 9.301355 9.893368 5.599367 7.131724 25 C 4.977815 7.982400 8.956729 4.461384 6.108616 26 C 5.260834 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602073 1.352690 4.066142 3.684556 3.675213 32 H 7.998600 6.913356 6.802471 4.783937 3.123112 33 H 6.772244 3.405409 5.056433 4.298920 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036986 6.843337 37 H 4.419135 8.734505 11.356818 6.573358 7.301503 38 H 6.765952 10.809628 12.669876 7.977475 8.806287 39 H 7.118199 9.739982 9.730041 5.786176 7.456090 40 H 4.921981 7.361032 7.945248 3.610289 5.606769 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364059 2.554662 4.507654 5.765366 5.435047 44 H 4.146949 2.310669 6.149663 3.359328 2.072149 45 H 3.494187 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471438 2.622216 5.176637 47 H 3.462234 4.386563 6.570010 3.939971 5.954552 48 H 4.608821 3.468106 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430438 0.000000 9 N 9.175989 11.265175 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952203 0.000000 11 C 2.201448 1.321481 5.662886 11.335459 2.085588 12 C 2.431634 3.599816 3.369514 10.035488 3.470106 13 C 3.293715 4.408995 2.965450 10.001890 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925269 3.169197 10.357343 6.776705 16 C 4.710668 6.426784 1.304369 8.888139 5.981740 17 C 6.028743 8.035905 2.305422 7.756031 7.344524 18 C 5.241277 7.365348 1.377538 6.858448 6.547147 19 C 8.243380 10.390227 6.482229 1.162473 9.104475 20 C 5.629715 7.866678 2.461138 5.389761 6.853438 21 C 6.546848 8.798542 3.730686 4.829848 7.727142 22 C 7.270012 9.520758 4.875021 3.508327 8.343030 23 C 7.189870 9.401006 5.085714 2.591209 8.169765 24 C 6.363008 8.532331 4.248310 3.508925 7.344386 25 C 5.530351 7.726347 2.867734 4.831033 6.645057 26 C 4.018420 4.363595 4.421631 11.335523 4.647807 27 C 4.390757 4.473063 5.177744 11.501338 4.770329 28 C 5.474867 5.047111 6.527005 12.814543 5.615800 29 C 6.166529 5.501611 7.202098 13.905512 6.288492 30 C 5.908075 5.408623 6.683597 13.778470 6.195517 31 C 4.902791 4.859095 5.358745 12.559739 5.424619 32 H 2.100200 2.150279 6.356477 9.657221 1.081898 33 H 3.230222 2.148906 6.155652 12.278840 3.145697 34 H 3.253204 5.037130 1.906144 8.155995 4.393936 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898646 8.925607 3.349417 7.712830 8.198734 37 H 6.918995 9.124561 4.072015 5.633688 8.123688 38 H 8.103350 10.334995 5.833622 3.490891 9.145145 39 H 6.619343 8.676091 4.888206 3.492345 7.480069 40 H 5.114922 7.205164 2.520743 5.645390 6.206212 41 H 4.182239 4.544544 4.920420 10.692760 4.576313 42 H 7.113807 6.226982 8.275438 14.906968 7.113149 43 H 6.704941 6.078252 7.445182 14.691913 6.964376 44 H 3.259528 3.955648 4.080146 10.965265 4.116267 45 H 2.520532 4.186045 2.760345 9.209024 3.749200 46 H 5.634721 6.959092 2.985595 9.629334 6.662569 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076986 6.932216 4.175833 11.318496 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669243 4.379709 4.263927 3.667474 4.342976 19 C 10.374116 8.959116 8.918850 8.913629 9.256480 20 C 7.385877 5.359526 5.276054 4.929758 5.473959 21 C 8.379140 6.405335 6.522887 6.142227 6.763214 22 C 9.258560 7.483808 7.588480 7.339788 7.878758 23 C 9.256346 7.670940 7.620078 7.537317 7.927661 24 C 8.367393 6.824724 6.587913 6.593403 6.867910 25 C 7.389790 5.626423 5.332747 5.231840 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661338 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848359 4.420317 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396463 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624959 6.561788 6.816871 6.309135 7.040351 38 H 10.098271 8.346828 8.551342 8.271066 8.857047 39 H 8.614474 7.279912 6.928134 7.069158 7.210633 40 H 6.836633 5.136312 4.614075 4.607217 4.787257 41 H 4.017972 3.823911 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057265 43 H 4.997296 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068390 4.220114 2.782949 2.168384 1.092501 47 H 6.834458 4.707091 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541119 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767802 7.946080 7.060193 8.903327 7.156334 33 H 5.721308 7.616524 7.214024 11.287438 8.078927 34 H 2.423585 4.171093 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776602 8.662072 13.615028 9.866119 44 H 3.376881 5.133312 5.001520 9.872619 6.121879 45 H 2.554100 3.920880 3.531987 8.118961 4.475601 46 H 2.763861 4.791778 4.182566 8.565567 5.078200 47 H 2.689352 4.480405 4.393029 9.430164 5.579017 48 H 3.434340 5.703705 5.399250 10.233844 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030053 9.070262 9.022087 7.912752 6.702729 27 C 8.693426 9.600045 9.352071 8.129132 7.045211 28 C 10.076188 10.982958 10.710593 9.465831 8.406500 29 C 10.839129 11.845548 11.699428 10.509324 9.368644 30 C 10.323080 11.429517 11.446309 10.350876 9.121090 31 C 8.969715 10.100055 10.178341 9.135323 7.873673 32 H 7.939393 8.388140 8.110537 7.338972 6.830653 33 H 9.098631 10.063146 10.119267 9.214180 8.156409 34 H 5.101223 5.995528 5.840261 4.722345 3.528228 35 H 6.800794 8.069982 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036266 8.657042 7.382034 6.399438 42 H 11.916422 12.911792 12.736759 11.526079 10.407396 43 H 11.054629 12.213267 12.313020 11.263440 10.001017 44 H 7.088706 8.245795 8.555163 7.777015 6.541164 45 H 5.419250 6.517960 6.812317 6.091317 4.901662 46 H 6.433288 7.420273 7.299580 6.144513 4.914674 47 H 6.774055 7.930389 8.086417 7.124053 5.812614 48 H 7.826015 8.928282 8.927714 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617317 5.600739 6.418595 7.181784 7.195462 33 H 3.147772 3.670815 4.079413 4.070081 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335486 9.140095 10.509885 11.159206 10.518703 38 H 10.049679 10.625031 12.010153 12.843364 12.381225 39 H 8.134254 8.165531 9.447841 10.583801 10.567414 40 H 5.881478 6.107349 7.446179 8.457392 8.301857 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438112 5.221124 47 H 4.004045 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025305 4.971950 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751251 8.539595 5.213684 5.205116 37 H 9.141921 8.402577 9.278397 5.631280 6.814870 38 H 11.035702 9.148369 10.905995 7.020165 8.938934 39 H 9.429360 7.385185 9.487179 5.010269 8.078599 40 H 7.113854 6.458715 7.565445 2.740209 5.624268 41 H 3.368889 5.262730 4.234565 3.170632 4.520337 42 H 3.389604 7.961769 4.837058 6.929716 6.060440 43 H 2.135748 7.984896 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677130 3.641733 2.557117 45 H 4.104363 4.598880 3.786524 2.554962 3.024758 46 H 4.246111 7.405607 6.244734 2.639685 3.062175 47 H 4.424436 8.587071 6.821992 3.871227 2.512316 48 H 3.062601 7.870494 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801828 10.083018 7.316496 5.416436 42 H 11.087517 12.242337 13.914911 11.559040 9.475987 43 H 9.723341 11.167058 13.133746 11.532198 9.223521 44 H 6.023988 7.103742 9.055149 8.290388 6.096565 45 H 4.826034 5.525842 7.338664 6.660676 4.587098 46 H 5.803184 6.868344 8.444969 6.372327 4.036983 47 H 5.371107 6.958238 8.858575 7.544030 5.157556 48 H 6.700434 8.105760 9.917399 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393289 6.056408 4.762142 4.403924 47 H 4.891524 6.870335 5.982150 4.904016 4.822614 48 H 3.550592 5.129143 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615691528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000004 -0.000005 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 116. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3160 1671. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000068 0.000000619 0.000000187 2 9 0.000000290 0.000001067 0.000000642 3 9 -0.000000317 0.000000510 -0.000000035 4 8 -0.000000129 -0.000000006 -0.000000085 5 7 0.000000656 -0.000000091 0.000000402 6 7 0.000000646 -0.000000546 0.000000219 7 7 0.000000900 -0.000000407 0.000000559 8 7 -0.000000312 0.000000028 -0.000000146 9 7 -0.000000490 -0.000002000 -0.000001143 10 6 0.000000837 -0.000000682 0.000000382 11 6 0.000000777 -0.000000057 0.000000551 12 6 0.000000432 0.000000155 0.000000425 13 6 0.000000027 0.000000312 0.000000129 14 6 -0.000000151 0.000000694 0.000000131 15 6 -0.000000508 0.000000742 -0.000000094 16 6 0.000000043 0.000000294 0.000000018 17 6 -0.000000045 0.000000129 0.000000046 18 6 -0.000000126 -0.000000132 -0.000000163 19 6 -0.000000233 -0.000001817 -0.000000802 20 6 -0.000000215 -0.000000539 -0.000000299 21 6 -0.000000101 -0.000000719 -0.000000409 22 6 -0.000000232 -0.000001062 -0.000000536 23 6 -0.000000401 -0.000001270 -0.000000791 24 6 -0.000000452 -0.000001124 -0.000000862 25 6 -0.000000403 -0.000000731 -0.000000555 26 6 0.000000019 0.000000571 0.000000244 27 6 -0.000000153 0.000000440 0.000000062 28 6 -0.000000132 0.000000609 0.000000156 29 6 -0.000000038 0.000001004 0.000000357 30 6 0.000000141 0.000001124 0.000000499 31 6 0.000000195 0.000000885 0.000000491 32 1 0.000000869 -0.000001003 0.000000260 33 1 0.000000814 0.000000233 0.000000700 34 1 -0.000000139 -0.000000105 -0.000000170 35 1 -0.000000025 0.000000850 0.000000324 36 1 -0.000000004 0.000000128 0.000000034 37 1 0.000000053 -0.000000560 -0.000000191 38 1 -0.000000058 -0.000001256 -0.000000513 39 1 -0.000000561 -0.000001299 -0.000000910 40 1 -0.000000478 -0.000000597 -0.000000574 41 1 -0.000000234 0.000000158 -0.000000132 42 1 -0.000000037 0.000001141 0.000000409 43 1 0.000000246 0.000001392 0.000000720 44 1 0.000000573 0.000000426 0.000000550 45 1 0.000000436 0.000000010 0.000000366 46 1 -0.000000685 0.000000532 -0.000000298 47 1 -0.000000673 0.000000972 -0.000000119 48 1 -0.000000554 0.000000979 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000034 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= 9.55D-12 DEPred=-3.42D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.29811357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 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3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.355306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964476 7.976563 6.695309 2 9 0 -1.994935 10.815057 2.800224 3 9 0 2.386833 9.360412 -0.036202 4 8 0 1.081052 8.426433 4.479429 5 7 0 1.111853 11.203960 5.090587 6 7 0 2.122266 10.931494 5.941108 7 7 0 2.691551 12.622703 4.553002 8 7 0 -0.489684 7.380873 6.490438 9 7 0 3.765474 4.212448 11.970502 10 6 0 3.042654 11.807045 5.579357 11 6 0 1.468289 12.209236 4.271958 12 6 0 -0.110369 10.433911 5.116125 13 6 0 -0.055272 9.193680 4.184159 14 6 0 -1.352872 8.342776 4.378976 15 6 0 -1.366028 7.118856 3.456111 16 6 0 -1.475978 7.894152 5.808421 17 6 0 -2.183954 7.277358 8.050472 18 6 0 -0.864671 7.031826 7.769172 19 6 0 2.980411 4.692528 11.260191 20 6 0 0.122899 6.437261 8.679397 21 6 0 -0.115362 6.360406 10.059266 22 6 0 0.815478 5.786775 10.908720 23 6 0 2.015184 5.282235 10.387339 24 6 0 2.268703 5.360247 9.011653 25 6 0 1.328082 5.933242 8.170914 26 6 0 0.068883 9.646684 2.734785 27 6 0 1.185285 9.289561 1.978185 28 6 0 1.299777 9.720093 0.665690 29 6 0 0.335908 10.505875 0.054369 30 6 0 -0.782583 10.869133 0.796868 31 6 0 -0.895171 10.438609 2.108431 32 1 0 3.999934 11.861971 6.080458 33 1 0 0.813880 12.605662 3.508081 34 1 0 0.898240 7.980065 5.329392 35 1 0 -2.211522 8.977190 4.142399 36 1 0 -2.733950 7.069996 8.957262 37 1 0 -1.029245 6.767119 10.479605 38 1 0 0.623768 5.734284 11.974970 39 1 0 3.197099 4.969611 8.608936 40 1 0 1.518945 5.987351 7.104984 41 1 0 1.958266 8.675607 2.423282 42 1 0 0.459450 10.823631 -0.974778 43 1 0 -1.569420 11.481987 0.371142 44 1 0 -0.941498 11.084446 4.839070 45 1 0 -0.251450 10.109598 6.148626 46 1 0 -0.485077 6.498886 3.638104 47 1 0 -2.260433 6.516987 3.635710 48 1 0 -1.365575 7.427187 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441295 3.879322 5.595374 2.844138 0.000000 6 N 5.930883 5.179774 6.185995 3.081553 1.348539 7 N 7.626712 5.320053 5.638811 4.495310 2.190268 8 N 2.553706 5.260901 7.402024 2.757637 4.374985 9 N 9.342829 12.683484 13.136328 9.004441 10.161505 10 C 7.211349 5.838230 6.160407 4.060328 2.081009 11 C 6.590717 4.012936 5.245928 3.808228 1.344537 12 C 4.083908 3.010027 5.825366 2.419677 1.444803 13 C 4.031217 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712560 3.806260 5.595068 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930519 4.262275 17 C 1.713058 6.333731 9.519743 4.973227 5.919584 18 C 2.540648 6.346715 8.770317 4.068560 5.337432 19 C 8.183196 11.567647 12.237237 7.970466 9.162656 20 C 3.979691 7.629875 9.467411 4.744954 6.048058 21 C 4.695276 8.721835 10.824948 6.069139 7.046548 22 C 6.069271 9.946344 11.620300 6.955150 7.955150 23 C 6.759253 10.210656 11.199101 6.757365 7.996150 24 C 6.292592 9.301366 9.893379 5.599380 7.131763 25 C 4.977813 7.982410 8.956740 4.461399 6.108653 26 C 5.260829 2.372493 3.623977 2.357390 3.010432 27 C 6.418391 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835307 3.614989 2.350868 4.945754 5.143239 30 C 6.922371 2.342254 3.607692 4.795954 4.704999 31 C 5.602066 1.352690 4.066142 3.684555 3.675210 32 H 7.998590 6.913350 6.802456 4.783940 3.123112 33 H 6.772220 3.405403 5.056458 4.298937 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239777 35 H 2.843509 2.286066 6.225146 3.355290 4.111252 36 H 2.447741 7.244360 10.599567 6.036982 6.843321 37 H 4.419137 8.734487 11.356802 6.573340 7.301465 38 H 6.765954 10.809618 12.669864 7.977463 8.806266 39 H 7.118197 9.740000 9.730060 5.786199 7.456148 40 H 4.921977 7.361050 7.945269 3.610320 5.606829 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112195 43 H 7.364052 2.554662 4.507654 5.765365 5.435043 44 H 4.146926 2.310669 6.149663 3.359328 2.072148 45 H 3.494168 3.840469 6.765641 2.719343 2.043445 46 H 4.204456 4.648768 5.471446 2.622217 5.176641 47 H 3.462251 4.386563 6.570014 3.939971 5.954553 48 H 4.608830 3.468109 4.877592 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441954 6.430451 0.000000 9 N 9.176018 11.265213 7.627345 0.000000 10 C 1.320821 1.357194 5.735720 9.952242 0.000000 11 C 2.201448 1.321481 5.662896 11.335487 2.085588 12 C 2.431634 3.599816 3.369518 10.035499 3.470106 13 C 3.293713 4.409001 2.965452 10.001895 4.286421 14 C 4.606332 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925276 3.169192 10.357334 6.776708 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028736 8.035893 2.305422 7.756030 7.344516 18 C 5.241281 7.365350 1.377538 6.858448 6.547153 19 C 8.243406 10.390260 6.482229 1.162473 9.104510 20 C 5.629727 7.866690 2.461138 5.389760 6.853452 21 C 6.546835 8.798527 3.730684 4.829849 7.727130 22 C 7.270007 9.520753 4.875019 3.508328 8.343026 23 C 7.189893 9.401034 5.085713 2.591209 8.169794 24 C 6.363056 8.532388 4.248311 3.508925 7.344444 25 C 5.530397 7.726398 2.867736 4.831033 6.645110 26 C 4.018412 4.363599 4.421632 11.335528 4.647803 27 C 4.390745 4.473070 5.177745 11.501342 4.770323 28 C 5.474853 5.047115 6.527006 12.814546 5.615791 29 C 6.166517 5.501610 7.202099 13.905516 6.288482 30 C 5.908066 5.408618 6.683598 13.778475 6.195508 31 C 4.902783 4.859092 5.358746 12.559743 5.424612 32 H 2.100200 2.150279 6.356492 9.657267 1.081898 33 H 3.230222 2.148906 6.155660 12.278865 3.145697 34 H 3.253209 5.037145 1.906146 8.155998 4.393947 35 H 5.082950 6.123601 3.320579 10.941044 6.138347 36 H 6.898636 8.925588 3.349417 7.712828 8.198722 37 H 6.918959 9.124518 4.072011 5.633689 8.123648 38 H 8.103331 10.334973 5.833620 3.490891 9.145125 39 H 6.619413 8.676175 4.888209 3.492345 7.480155 40 H 5.114993 7.205242 2.520746 5.645391 6.206292 41 H 4.182227 4.544555 4.920422 10.692763 4.576310 42 H 7.113794 6.226980 8.275439 14.906971 7.113138 43 H 6.704932 6.078245 7.445183 14.691918 6.964366 44 H 3.259530 3.955644 4.080147 10.965275 4.116266 45 H 2.520536 4.186044 2.760350 9.209034 3.749202 46 H 5.634720 6.959104 2.985587 9.629321 6.662574 47 H 6.634063 7.914755 3.468620 10.539982 7.738554 48 H 6.076982 6.932221 4.175828 11.318486 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965558 2.519008 1.503240 2.479221 17 C 7.206904 4.782674 4.811648 3.912250 4.669291 18 C 6.669242 4.379705 4.263925 3.667474 4.342975 19 C 10.374141 8.959126 8.918854 8.913628 9.256471 20 C 7.385884 5.359527 5.276054 4.929757 5.473956 21 C 8.379122 6.405318 6.522877 6.142224 6.763215 22 C 9.258552 7.483797 7.588474 7.339785 7.878756 23 C 9.256366 7.670947 7.620081 7.537316 7.927654 24 C 8.367438 6.824748 6.587925 6.593404 6.867898 25 C 7.389832 5.626446 5.332761 5.231841 5.558172 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582586 2.532686 3.619729 3.661342 28 C 4.385133 4.722755 3.806953 4.766764 4.653966 29 C 4.687407 5.081901 4.350867 5.121836 5.093165 30 C 4.351844 4.392866 3.848358 4.420317 4.634280 31 C 3.660862 3.108402 2.562017 3.123680 3.613684 32 H 3.130573 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585266 4.860603 5.904214 34 H 4.396477 2.661603 1.921875 2.470295 3.062315 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125434 5.740508 5.870933 4.948540 5.668885 37 H 8.624918 6.561754 6.816852 6.309129 7.040356 38 H 10.098248 8.346808 8.551331 8.271062 8.857048 39 H 8.614542 7.279948 6.928154 7.069161 7.210616 40 H 6.836699 5.136352 4.614100 4.607221 4.787238 41 H 4.017986 3.823910 2.724596 3.859941 3.813284 42 H 5.519592 6.129900 5.434732 6.172668 6.057268 43 H 4.997292 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158039 3.762387 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749267 10.281207 6.755866 27 C 4.868285 7.230035 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983913 8.545678 12.898017 9.538873 30 C 5.869154 8.214588 7.958938 12.719736 9.088214 31 C 4.527861 6.852906 6.606898 11.480083 7.760467 32 H 6.767806 7.946075 7.060201 8.903369 7.156351 33 H 5.721306 7.616505 7.214020 11.287460 8.078932 34 H 2.423584 4.171090 3.155874 7.093498 3.768810 35 H 2.118874 4.261833 4.330351 9.796809 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779752 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746828 6.893311 42 H 7.638031 10.050809 9.622253 13.915463 10.609269 43 H 6.515005 8.776598 8.662070 13.615032 9.866119 44 H 3.376875 5.133295 5.001513 9.872627 6.121877 45 H 2.554097 3.920865 3.531982 8.118970 4.475601 46 H 2.763860 4.791784 4.182564 8.565555 5.078195 47 H 2.689354 4.480417 4.393031 9.430154 5.579015 48 H 3.434340 5.703711 5.399249 10.233834 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022089 7.912763 6.702741 27 C 8.693418 9.600039 9.352073 8.129144 7.045223 28 C 10.076179 10.982951 10.710595 9.465842 8.406511 29 C 10.839120 11.845541 11.699430 10.509335 9.368654 30 C 10.323072 11.429511 11.446312 10.350886 9.121100 31 C 8.969706 10.100049 10.178344 9.135334 7.873684 32 H 7.939382 8.388140 8.110572 7.339038 6.830712 33 H 9.098612 10.063135 10.119284 9.214220 8.156446 34 H 5.101215 5.995521 5.840264 4.722357 3.528243 35 H 6.800791 8.069980 8.397441 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287035 4.290764 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657044 7.382046 6.399450 42 H 11.916413 12.911785 12.736761 11.526090 10.407406 43 H 11.054620 12.213261 12.313022 11.263450 10.001027 44 H 7.088688 8.245783 8.555168 7.777036 6.541183 45 H 5.419232 6.517948 6.812324 6.091341 4.901686 46 H 6.433287 7.420270 7.299569 6.144495 4.914658 47 H 6.774062 7.930392 8.086409 7.124036 5.812596 48 H 7.826014 8.928279 8.927706 7.816107 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600730 6.418582 7.181770 7.195451 33 H 3.147786 3.670838 4.079435 4.070097 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294821 8.306286 9.593963 10.024510 9.210499 37 H 8.335468 9.140077 10.509868 11.159189 10.518686 38 H 10.049667 10.625019 12.010141 12.843352 12.381214 39 H 8.134273 8.165551 9.447860 10.583820 10.567432 40 H 5.881500 6.107372 7.446201 8.457412 8.301876 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321368 3.651480 4.732560 5.438119 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187454 3.923818 4.232239 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025315 4.971965 0.000000 35 H 2.829409 7.117599 4.766679 3.474742 0.000000 36 H 7.850806 8.751241 8.539571 5.213681 5.205115 37 H 9.141903 8.402539 9.278354 5.631264 6.814865 38 H 11.035690 9.148351 10.905971 7.020155 8.938931 39 H 9.429379 7.385281 9.487241 5.010289 8.078603 40 H 7.113874 6.458801 7.565505 2.740239 5.624272 41 H 3.368889 5.262723 4.234589 3.170632 4.520338 42 H 3.389604 7.961753 4.837073 6.929716 6.060440 43 H 2.135748 7.984884 4.096724 6.552637 4.572601 44 H 2.806357 5.153963 2.677122 3.641734 2.557115 45 H 4.104363 4.598883 3.786521 2.554964 3.024760 46 H 4.246115 7.405612 6.244750 2.639680 3.062176 47 H 4.424437 8.587074 6.821998 3.871224 2.512315 48 H 3.062604 7.870492 5.725148 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801812 10.083006 7.316517 5.416461 42 H 11.087515 12.242320 13.914899 11.559059 9.476006 43 H 9.723335 11.167041 13.133735 11.532215 9.223538 44 H 6.023968 7.103707 9.055129 8.290421 6.096599 45 H 4.826016 5.525805 7.338643 6.660712 4.587139 46 H 5.803192 6.868348 8.444968 6.372304 4.036958 47 H 5.371122 6.958254 8.858584 7.544005 5.157527 48 H 6.700442 8.105763 9.917399 8.081595 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490534 6.393295 6.056413 4.762141 4.403923 47 H 4.891528 6.870338 5.982151 4.904013 4.822615 48 H 3.550593 5.129147 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612986180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000009 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3059 2958. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000030 0.000000550 0.000000238 2 9 0.000000344 0.000001039 0.000000624 3 9 -0.000000297 0.000000486 -0.000000048 4 8 -0.000000088 -0.000000012 -0.000000098 5 7 0.000000666 -0.000000166 0.000000447 6 7 0.000000567 -0.000000477 0.000000298 7 7 0.000000980 -0.000000402 0.000000480 8 7 -0.000000079 -0.000000016 -0.000000087 9 7 -0.000000420 -0.000002045 -0.000001086 10 6 0.000000807 -0.000000715 0.000000340 11 6 0.000000705 -0.000000087 0.000000579 12 6 0.000000469 0.000000209 0.000000353 13 6 0.000000049 0.000000336 0.000000180 14 6 -0.000000135 0.000000545 0.000000105 15 6 -0.000000559 0.000000821 -0.000000090 16 6 -0.000000287 0.000000464 0.000000072 17 6 -0.000000067 0.000000150 -0.000000028 18 6 -0.000000133 -0.000000121 -0.000000145 19 6 -0.000000475 -0.000001644 -0.000001011 20 6 -0.000000211 -0.000000531 -0.000000429 21 6 -0.000000098 -0.000000739 -0.000000341 22 6 -0.000000154 -0.000001127 -0.000000536 23 6 -0.000000289 -0.000001337 -0.000000742 24 6 -0.000000433 -0.000001115 -0.000000712 25 6 -0.000000404 -0.000000715 -0.000000558 26 6 0.000000026 0.000000555 0.000000207 27 6 -0.000000126 0.000000410 0.000000065 28 6 -0.000000186 0.000000670 0.000000103 29 6 0.000000008 0.000000966 0.000000361 30 6 0.000000131 0.000001121 0.000000577 31 6 0.000000101 0.000000944 0.000000441 32 1 0.000000888 -0.000001017 0.000000264 33 1 0.000000837 0.000000250 0.000000702 34 1 -0.000000153 -0.000000125 -0.000000123 35 1 -0.000000001 0.000000880 0.000000322 36 1 -0.000000058 0.000000108 0.000000010 37 1 0.000000036 -0.000000600 -0.000000184 38 1 -0.000000083 -0.000001264 -0.000000543 39 1 -0.000000579 -0.000001260 -0.000000917 40 1 -0.000000448 -0.000000592 -0.000000568 41 1 -0.000000263 0.000000154 -0.000000116 42 1 -0.000000041 0.000001143 0.000000405 43 1 0.000000252 0.000001395 0.000000712 44 1 0.000000560 0.000000420 0.000000622 45 1 0.000000463 0.000000023 0.000000323 46 1 -0.000000648 0.000000533 -0.000000286 47 1 -0.000000653 0.000000969 -0.000000127 48 1 -0.000000552 0.000000965 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000592 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 0.000000029 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.91D-11 DEPred=-8.36D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.86576711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-7.116788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976549 6.695306 2 9 0 -1.994934 10.815065 2.800228 3 9 0 2.386822 9.360403 -0.036207 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111862 11.203954 5.090589 6 7 0 2.122268 10.931486 5.941118 7 7 0 2.691576 12.622677 4.552998 8 7 0 -0.489686 7.380880 6.490440 9 7 0 3.765484 4.212473 11.970506 10 6 0 3.042666 11.807025 5.579362 11 6 0 1.468311 12.209218 4.271952 12 6 0 -0.110365 10.433912 5.116125 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352876 8.342782 4.378978 15 6 0 -1.366038 7.118863 3.456111 16 6 0 -1.475981 7.894154 5.808422 17 6 0 -2.183961 7.277343 8.050467 18 6 0 -0.864674 7.031823 7.769172 19 6 0 2.980418 4.692548 11.260194 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115378 6.360378 10.059262 22 6 0 0.815465 5.786752 10.908717 23 6 0 2.015188 5.282248 10.387341 24 6 0 2.268721 5.360289 9.011659 25 6 0 1.328097 5.933277 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289557 1.978182 28 6 0 1.299769 9.720089 0.665687 29 6 0 0.335902 10.505874 0.054368 30 6 0 -0.782586 10.869137 0.796870 31 6 0 -0.895173 10.438614 2.108432 32 1 0 3.999944 11.861947 6.080467 33 1 0 0.813910 12.605644 3.508068 34 1 0 0.898237 7.980066 5.329392 35 1 0 -2.211525 8.977200 4.142404 36 1 0 -2.733959 7.069974 8.957254 37 1 0 -1.029275 6.767062 10.479598 38 1 0 0.623744 5.734238 11.974964 39 1 0 3.197130 4.969680 8.608946 40 1 0 1.518972 5.987408 7.104993 41 1 0 1.958257 8.675600 2.423278 42 1 0 0.459443 10.823630 -0.974779 43 1 0 -1.569421 11.481994 0.371145 44 1 0 -0.941491 11.084452 4.839071 45 1 0 -0.251448 10.109600 6.148625 46 1 0 -0.485088 6.498892 3.638100 47 1 0 -2.260445 6.516996 3.635712 48 1 0 -1.365588 7.427196 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441309 3.879326 5.595376 2.844135 0.000000 6 N 5.930893 5.179777 6.186009 3.081555 1.348539 7 N 7.626729 5.320060 5.638804 4.495297 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374978 9 N 9.342829 12.683479 13.136326 9.004437 10.161485 10 C 7.211361 5.838235 6.160415 4.060323 2.081009 11 C 6.590735 4.012941 5.245917 3.808215 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712551 3.806259 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333737 9.519743 4.973230 5.919595 18 C 2.540648 6.346717 8.770317 4.068561 5.337432 19 C 8.183197 11.567643 12.237234 7.970463 9.162638 20 C 3.979691 7.629875 9.467410 4.744954 6.048053 21 C 4.695275 8.721843 10.824955 6.069148 7.046563 22 C 6.069271 9.946350 11.620306 6.955157 7.955158 23 C 6.759253 10.210653 11.199099 6.757362 7.996135 24 C 6.292593 9.301356 9.893369 5.599367 7.131727 25 C 4.977815 7.982400 8.956730 4.461385 6.108619 26 C 5.260834 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602072 1.352690 4.066142 3.684556 3.675213 32 H 7.998599 6.913356 6.802470 4.783937 3.123112 33 H 6.772241 3.405409 5.056434 4.298921 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036985 6.843335 37 H 4.419135 8.734504 11.356817 6.573357 7.301500 38 H 6.765953 10.809628 12.669875 7.977474 8.806286 39 H 7.118199 9.739983 9.730042 5.786178 7.456095 40 H 4.921980 7.361033 7.945250 3.610291 5.606773 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112199 43 H 7.364058 2.554662 4.507654 5.765366 5.435047 44 H 4.146947 2.310669 6.149662 3.359328 2.072149 45 H 3.494184 3.840468 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471439 2.622216 5.176638 47 H 3.462236 4.386563 6.570011 3.939971 5.954552 48 H 4.608822 3.468106 4.877590 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430439 0.000000 9 N 9.175991 11.265178 7.627345 0.000000 10 C 1.320821 1.357194 5.735707 9.952206 0.000000 11 C 2.201448 1.321481 5.662887 11.335461 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293715 4.408996 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357343 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035903 2.305422 7.756031 7.344523 18 C 5.241277 7.365347 1.377538 6.858448 6.547147 19 C 8.243382 10.390229 6.482229 1.162473 9.104478 20 C 5.629716 7.866678 2.461138 5.389761 6.853438 21 C 6.546846 8.798541 3.730686 4.829849 7.727141 22 C 7.270011 9.520758 4.875021 3.508328 8.343029 23 C 7.189872 9.401008 5.085714 2.591209 8.169767 24 C 6.363011 8.532335 4.248310 3.508925 7.344390 25 C 5.530354 7.726351 2.867734 4.831033 6.645061 26 C 4.018419 4.363596 4.421631 11.335524 4.647807 27 C 4.390756 4.473063 5.177744 11.501338 4.770329 28 C 5.474866 5.047111 6.527005 12.814543 5.615799 29 C 6.166528 5.501611 7.202098 13.905512 6.288492 30 C 5.908075 5.408623 6.683597 13.778471 6.195516 31 C 4.902790 4.859095 5.358745 12.559739 5.424619 32 H 2.100200 2.150279 6.356478 9.657224 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253205 5.037131 1.906145 8.155995 4.393936 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898645 8.925604 3.349417 7.712830 8.198732 37 H 6.918992 9.124558 4.072015 5.633688 8.123684 38 H 8.103349 10.334994 5.833622 3.490891 9.145143 39 H 6.619348 8.676097 4.888207 3.492345 7.480075 40 H 5.114927 7.205169 2.520743 5.645390 6.206217 41 H 4.182239 4.544544 4.920420 10.692760 4.576313 42 H 7.113807 6.226982 8.275438 14.906968 7.113148 43 H 6.704940 6.078252 7.445182 14.691914 6.964376 44 H 3.259528 3.955647 4.080146 10.965267 4.116267 45 H 2.520532 4.186045 2.760346 9.209025 3.749200 46 H 5.634722 6.959093 2.985594 9.629333 6.662569 47 H 6.634063 7.914750 3.468625 10.539992 7.738551 48 H 6.076986 6.932216 4.175832 11.318495 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206918 4.782687 4.811652 3.912250 4.669286 18 C 6.669242 4.379709 4.263927 3.667474 4.342976 19 C 10.374118 8.959117 8.918850 8.913629 9.256479 20 C 7.385877 5.359526 5.276054 4.929758 5.473959 21 C 8.379138 6.405334 6.522887 6.142227 6.763214 22 C 9.258560 7.483807 7.588480 7.339788 7.878757 23 C 9.256348 7.670941 7.620078 7.537317 7.927660 24 C 8.367396 6.824726 6.587913 6.593403 6.867909 25 C 7.389793 5.626425 5.332748 5.231840 5.558183 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661339 28 C 4.385125 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904205 34 H 4.396463 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125452 5.740522 5.870939 4.948540 5.668878 37 H 8.624956 6.561785 6.816869 6.309134 7.040352 38 H 10.098270 8.346827 8.551342 8.271066 8.857047 39 H 8.614479 7.279914 6.928135 7.069158 7.210631 40 H 6.836637 5.136315 4.614077 4.607217 4.787255 41 H 4.017973 3.823910 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057265 43 H 4.997296 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175699 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541119 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281203 6.755866 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573671 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214591 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767802 7.946079 7.060193 8.903330 7.156334 33 H 5.721308 7.616522 7.214023 11.287440 8.078927 34 H 2.423585 4.171092 3.155875 7.093495 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638031 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866119 44 H 3.376881 5.133311 5.001519 9.872620 6.121879 45 H 2.554099 3.920879 3.531987 8.118962 4.475601 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480407 4.393030 9.430163 5.579017 48 H 3.434340 5.703706 5.399250 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030052 9.070262 9.022087 7.912752 6.702730 27 C 8.693426 9.600045 9.352071 8.129133 7.045212 28 C 10.076187 10.982957 10.710593 9.465832 8.406500 29 C 10.839128 11.845547 11.699428 10.509325 9.368644 30 C 10.323080 11.429517 11.446309 10.350876 9.121091 31 C 8.969714 10.100055 10.178342 9.135324 7.873673 32 H 7.939391 8.388140 8.110540 7.338976 6.830657 33 H 9.098630 10.063145 10.119268 9.214182 8.156411 34 H 5.101223 5.995527 5.840261 4.722346 3.528229 35 H 6.800793 8.069982 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244299 9.036265 8.657042 7.382035 6.399438 42 H 11.916421 12.911792 12.736759 11.526080 10.407396 43 H 11.054628 12.213267 12.313020 11.263441 10.001017 44 H 7.088704 8.245794 8.555164 7.777017 6.541165 45 H 5.419249 6.517959 6.812318 6.091319 4.901664 46 H 6.433288 7.420273 7.299579 6.144511 4.914672 47 H 6.774056 7.930389 8.086416 7.124052 5.812612 48 H 7.826015 8.928281 8.927713 7.816118 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617317 5.600739 6.418594 7.181783 7.195461 33 H 3.147773 3.670816 4.079413 4.070082 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335485 9.140093 10.509884 11.159205 10.518702 38 H 10.049678 10.625030 12.010152 12.843363 12.381225 39 H 8.134255 8.165533 9.447842 10.583803 10.567415 40 H 5.881479 6.107350 7.446181 8.457393 8.301858 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438113 5.221124 47 H 4.004045 4.723082 5.635244 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462593 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025306 4.971951 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751249 8.539593 5.213684 5.205115 37 H 9.141919 8.402574 9.278394 5.631279 6.814870 38 H 11.035701 9.148368 10.905994 7.020165 8.938934 39 H 9.429361 7.385192 9.487183 5.010270 8.078599 40 H 7.113856 6.458721 7.565449 2.740211 5.624268 41 H 3.368889 5.262730 4.234566 3.170632 4.520337 42 H 3.389604 7.961768 4.837058 6.929716 6.060441 43 H 2.135748 7.984895 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677130 3.641734 2.557117 45 H 4.104363 4.598880 3.786524 2.554963 3.024758 46 H 4.246111 7.405608 6.244736 2.639684 3.062175 47 H 4.424436 8.587071 6.821992 3.871227 2.512316 48 H 3.062601 7.870494 5.725137 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801827 10.083017 7.316497 5.416438 42 H 11.087517 12.242335 13.914910 11.559041 9.475988 43 H 9.723340 11.167057 13.133746 11.532199 9.223522 44 H 6.023986 7.103739 9.055148 8.290391 6.096567 45 H 4.826032 5.525839 7.338663 6.660679 4.587101 46 H 5.803185 6.868344 8.444969 6.372325 4.036981 47 H 5.371109 6.958239 8.858576 7.544028 5.157554 48 H 6.700435 8.105760 9.917399 8.081609 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393290 6.056409 4.762142 4.403924 47 H 4.891525 6.870336 5.982150 4.904016 4.822614 48 H 3.550592 5.129144 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615635795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000008 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000005 0.000000598 0.000000170 2 9 0.000000279 0.000001073 0.000000651 3 9 -0.000000327 0.000000512 -0.000000027 4 8 -0.000000138 -0.000000001 -0.000000085 5 7 0.000000489 0.000000003 0.000000266 6 7 0.000000841 -0.000000672 0.000000411 7 7 0.000000697 -0.000000513 0.000000579 8 7 -0.000000228 0.000000050 -0.000000208 9 7 -0.000000431 -0.000002039 -0.000001087 10 6 0.000000838 -0.000000583 0.000000275 11 6 0.000001040 0.000000101 0.000000511 12 6 0.000000321 0.000000051 0.000000410 13 6 0.000000048 0.000000298 0.000000141 14 6 -0.000000143 0.000000669 0.000000173 15 6 -0.000000508 0.000000746 -0.000000100 16 6 -0.000000088 0.000000359 -0.000000024 17 6 -0.000000077 0.000000152 0.000000020 18 6 -0.000000196 -0.000000165 -0.000000062 19 6 -0.000000486 -0.000001661 -0.000001034 20 6 -0.000000206 -0.000000532 -0.000000310 21 6 -0.000000074 -0.000000731 -0.000000319 22 6 -0.000000078 -0.000001127 -0.000000582 23 6 -0.000000344 -0.000001304 -0.000000715 24 6 -0.000000458 -0.000001146 -0.000000696 25 6 -0.000000325 -0.000000785 -0.000000554 26 6 0.000000024 0.000000572 0.000000257 27 6 -0.000000140 0.000000441 0.000000046 28 6 -0.000000131 0.000000611 0.000000144 29 6 -0.000000038 0.000000995 0.000000365 30 6 0.000000150 0.000001128 0.000000482 31 6 0.000000200 0.000000890 0.000000483 32 1 0.000000848 -0.000001021 0.000000269 33 1 0.000000815 0.000000198 0.000000742 34 1 -0.000000138 -0.000000098 -0.000000179 35 1 -0.000000016 0.000000846 0.000000324 36 1 -0.000000004 0.000000118 0.000000037 37 1 0.000000038 -0.000000548 -0.000000200 38 1 -0.000000066 -0.000001238 -0.000000554 39 1 -0.000000600 -0.000001287 -0.000000919 40 1 -0.000000489 -0.000000595 -0.000000600 41 1 -0.000000235 0.000000157 -0.000000130 42 1 -0.000000038 0.000001141 0.000000412 43 1 0.000000245 0.000001393 0.000000722 44 1 0.000000581 0.000000444 0.000000554 45 1 0.000000451 0.000000018 0.000000388 46 1 -0.000000685 0.000000533 -0.000000300 47 1 -0.000000669 0.000000970 -0.000000121 48 1 -0.000000555 0.000000979 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000044 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= -5.00D-12 DEPred=-7.12D-12 R= 7.03D-01 Trust test= 7.03D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.67199737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 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0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000031 0.000004 NO Predicted change in Energy=-1.552397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964475 7.976560 6.695307 2 9 0 -1.994933 10.815057 2.800225 3 9 0 2.386836 9.360417 -0.036200 4 8 0 1.081054 8.426431 4.479429 5 7 0 1.111851 11.203961 5.090587 6 7 0 2.122269 10.931494 5.941102 7 7 0 2.691540 12.622714 4.553002 8 7 0 -0.489683 7.380871 6.490437 9 7 0 3.765471 4.212446 11.970503 10 6 0 3.042652 11.807051 5.579351 11 6 0 1.468278 12.209243 4.271962 12 6 0 -0.110369 10.433908 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352870 8.342774 4.378975 15 6 0 -1.366024 7.118853 3.456109 16 6 0 -1.475977 7.894148 5.808419 17 6 0 -2.183954 7.277355 8.050470 18 6 0 -0.864671 7.031824 7.769172 19 6 0 2.980408 4.692526 11.260192 20 6 0 0.122899 6.437259 8.679396 21 6 0 -0.115355 6.360423 10.059268 22 6 0 0.815485 5.786791 10.908723 23 6 0 2.015183 5.282233 10.387339 24 6 0 2.268694 5.360228 9.011651 25 6 0 1.328074 5.933223 8.170912 26 6 0 0.068885 9.646684 2.734786 27 6 0 1.185287 9.289563 1.978186 28 6 0 1.299779 9.720097 0.665692 29 6 0 0.335911 10.505879 0.054371 30 6 0 -0.782581 10.869135 0.796870 31 6 0 -0.895170 10.438609 2.108432 32 1 0 3.999934 11.861978 6.080447 33 1 0 0.813864 12.605672 3.508091 34 1 0 0.898242 7.980063 5.329392 35 1 0 -2.211521 8.977187 4.142397 36 1 0 -2.733950 7.069993 8.957260 37 1 0 -1.029231 6.767150 10.479608 38 1 0 0.623781 5.734314 11.974975 39 1 0 3.197083 4.969578 8.608933 40 1 0 1.518931 5.987319 7.104980 41 1 0 1.958269 8.675608 2.423283 42 1 0 0.459453 10.823636 -0.974775 43 1 0 -1.569418 11.481989 0.371145 44 1 0 -0.941501 11.084440 4.839074 45 1 0 -0.251447 10.109594 6.148627 46 1 0 -0.485073 6.498884 3.638103 47 1 0 -2.260430 6.516984 3.635707 48 1 0 -1.365570 7.427185 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916171 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441294 3.879319 5.595372 2.844141 0.000000 6 N 5.930888 5.179770 6.185985 3.081551 1.348539 7 N 7.626712 5.320046 5.638812 4.495317 2.190268 8 N 2.553706 5.260901 7.402024 2.757638 4.374987 9 N 9.342828 12.683482 13.136330 9.004441 10.161508 10 C 7.211352 5.838224 6.160399 4.060331 2.081009 11 C 6.590714 4.012929 5.245934 3.808235 1.344537 12 C 4.083906 3.010026 5.825366 2.419677 1.444803 13 C 4.031217 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712561 3.806262 5.595068 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333730 9.519743 4.973227 5.919584 18 C 2.540648 6.346713 8.770318 4.068560 5.337432 19 C 8.183196 11.567646 12.237238 7.970466 9.162659 20 C 3.979691 7.629874 9.467412 4.744954 6.048060 21 C 4.695276 8.721828 10.824943 6.069134 7.046537 22 C 6.069272 9.946338 11.620296 6.955145 7.955141 23 C 6.759252 10.210654 11.199102 6.757365 7.996153 24 C 6.292591 9.301370 9.893386 5.599386 7.131777 25 C 4.977812 7.982415 8.956747 4.461406 6.108669 26 C 5.260829 2.372493 3.623977 2.357390 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670853 29 C 7.835307 3.614989 2.350868 4.945754 5.143236 30 C 6.922370 2.342254 3.607692 4.795954 4.704995 31 C 5.602065 1.352690 4.066142 3.684555 3.675206 32 H 7.998595 6.913344 6.802445 4.783942 3.123112 33 H 6.772213 3.405395 5.056473 4.298947 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239781 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244358 10.599567 6.036982 6.843321 37 H 4.419138 8.734475 11.356794 6.573330 7.301443 38 H 6.765955 10.809608 12.669858 7.977455 8.806250 39 H 7.118196 9.740007 9.730072 5.786209 7.456171 40 H 4.921975 7.361060 7.945282 3.610335 5.606857 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112192 43 H 7.364051 2.554662 4.507654 5.765365 5.435038 44 H 4.146921 2.310670 6.149665 3.359328 2.072148 45 H 3.494169 3.840471 6.765641 2.719342 2.043446 46 H 4.204456 4.648770 5.471447 2.622216 5.176642 47 H 3.462252 4.386564 6.570014 3.939970 5.954553 48 H 4.608831 3.468111 4.877591 3.358013 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441958 6.430456 0.000000 9 N 9.176024 11.265224 7.627344 0.000000 10 C 1.320821 1.357194 5.735725 9.952253 0.000000 11 C 2.201448 1.321481 5.662899 11.335493 2.085588 12 C 2.431635 3.599816 3.369517 10.035497 3.470107 13 C 3.293711 4.409003 2.965451 10.001894 4.286421 14 C 4.606333 5.891131 2.475606 10.044318 5.723874 15 C 5.734074 6.925278 3.169191 10.357334 6.776708 16 C 4.710674 6.426788 1.304369 8.888138 5.981746 17 C 6.028741 8.035893 2.305422 7.756029 7.344521 18 C 5.241286 7.365354 1.377538 6.858447 6.547158 19 C 8.243412 10.390270 6.482229 1.162473 9.104521 20 C 5.629732 7.866695 2.461138 5.389760 6.853459 21 C 6.546827 8.798518 3.730682 4.829848 7.727123 22 C 7.270001 9.520746 4.875018 3.508327 8.343022 23 C 7.189899 9.401043 5.085713 2.591209 8.169804 24 C 6.363075 8.532412 4.248313 3.508925 7.344469 25 C 5.530417 7.726422 2.867738 4.831033 6.645135 26 C 4.018406 4.363598 4.421632 11.335527 4.647798 27 C 4.390738 4.473072 5.177745 11.501343 4.770318 28 C 5.474844 5.047115 6.527006 12.814547 5.615784 29 C 6.166508 5.501606 7.202099 13.905516 6.288473 30 C 5.908059 5.408612 6.683598 13.778474 6.195499 31 C 4.902778 4.859087 5.358746 12.559743 5.424606 32 H 2.100200 2.150279 6.356499 9.657281 1.081898 33 H 3.230222 2.148906 6.155662 12.278870 3.145697 34 H 3.253210 5.037153 1.906147 8.155998 4.393952 35 H 5.082951 6.123599 3.320579 10.941044 6.138347 36 H 6.898642 8.925589 3.349417 7.712826 8.198727 37 H 6.918942 9.124496 4.072008 5.633689 8.123630 38 H 8.103318 10.334958 5.833618 3.490891 9.145112 39 H 6.619441 8.676211 4.888211 3.492344 7.480191 40 H 5.115026 7.205280 2.520750 5.645390 6.206331 41 H 4.182220 4.544561 4.920423 10.692765 4.576307 42 H 7.113785 6.226975 8.275439 14.906972 7.113128 43 H 6.704925 6.078236 7.445183 14.691917 6.964357 44 H 3.259531 3.955642 4.080143 10.965271 4.116266 45 H 2.520538 4.186044 2.760348 9.209030 3.749203 46 H 5.634719 6.959109 2.985587 9.629320 6.662576 47 H 6.634063 7.914756 3.468621 10.539982 7.738555 48 H 6.076979 6.932222 4.175828 11.318485 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379726 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206902 4.782672 4.811647 3.912250 4.669292 18 C 6.669243 4.379702 4.263925 3.667474 4.342976 19 C 10.374147 8.959124 8.918853 8.913628 9.256470 20 C 7.385886 5.359524 5.276054 4.929757 5.473956 21 C 8.379111 6.405306 6.522871 6.142222 6.763217 22 C 9.258543 7.483787 7.588468 7.339784 7.878758 23 C 9.256371 7.670945 7.620080 7.537316 7.927653 24 C 8.367457 6.824754 6.587930 6.593405 6.867895 25 C 7.389851 5.626454 5.332767 5.231843 5.558169 26 C 3.299685 2.514486 1.523586 2.534744 2.994862 27 C 3.723711 3.582586 2.532686 3.619729 3.661342 28 C 4.385137 4.722755 3.806953 4.766764 4.653966 29 C 4.687407 5.081901 4.350867 5.121836 5.093166 30 C 4.351841 4.392866 3.848359 4.420317 4.634282 31 C 3.660859 3.108402 2.562017 3.123680 3.613685 32 H 3.130573 4.456892 5.211565 6.628145 7.627443 33 H 1.081163 2.855967 3.585271 4.860604 5.904218 34 H 4.396483 2.661603 1.921875 2.470295 3.062314 35 H 4.899377 2.735877 2.167493 1.093495 2.153894 36 H 8.125431 5.740505 5.870933 4.948540 5.668887 37 H 8.624894 6.561734 6.816840 6.309125 7.040360 38 H 10.098232 8.346793 8.551322 8.271060 8.857051 39 H 8.614571 7.279961 6.928163 7.069164 7.210612 40 H 6.836731 5.136370 4.614113 4.607224 4.787233 41 H 4.017995 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172668 6.057269 43 H 4.997287 5.073673 4.697669 5.095515 5.347460 44 H 2.719160 1.091206 2.188447 2.810276 4.221219 45 H 3.299675 1.091393 2.176355 2.732482 4.175700 46 H 6.068406 4.220114 2.782951 2.168384 1.092501 47 H 6.834464 4.707090 3.511156 2.170166 1.092915 48 H 5.862935 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158040 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281206 6.755866 27 C 4.868285 7.230035 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983913 8.545677 12.898017 9.538873 30 C 5.869153 8.214587 7.958937 12.719736 9.088214 31 C 4.527861 6.852905 6.606897 11.480082 7.760466 32 H 6.767811 7.946082 7.060209 8.903383 7.156361 33 H 5.721305 7.616500 7.214019 11.287465 8.078932 34 H 2.423585 4.171091 3.155875 7.093497 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825942 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183323 5.881605 4.632052 2.674487 3.407296 40 H 3.779754 4.033547 2.685833 4.591099 2.151775 41 H 4.885066 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050809 9.622253 13.915464 10.609269 43 H 6.515005 8.776597 8.662069 13.615031 9.866118 44 H 3.376871 5.133289 5.001507 9.872623 6.121872 45 H 2.554098 3.920863 3.531979 8.118966 4.475597 46 H 2.763860 4.791784 4.182564 8.565554 5.078195 47 H 2.689354 4.480419 4.393033 9.430154 5.579016 48 H 3.434340 5.703712 5.399249 10.233834 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030038 9.070250 9.022089 7.912769 6.702747 27 C 8.693413 9.600034 9.352074 8.129150 7.045230 28 C 10.076174 10.982947 10.710596 9.465848 8.406517 29 C 10.839115 11.845536 11.699430 10.509340 9.368660 30 C 10.323066 11.429505 11.446311 10.350891 9.121106 31 C 8.969699 10.100043 10.178343 9.135339 7.873689 32 H 7.939378 8.388138 8.110586 7.339067 6.830740 33 H 9.098599 10.063125 10.119287 9.214237 8.156462 34 H 5.101210 5.995517 5.840263 4.722363 3.528250 35 H 6.800789 8.069978 8.397441 7.540846 6.166310 36 H 2.928302 4.248918 5.272141 5.287031 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036255 8.657045 7.382053 6.399458 42 H 11.916408 12.911781 12.736761 11.526096 10.407412 43 H 11.054614 12.213255 12.313021 11.263455 10.001032 44 H 7.088673 8.245770 8.555164 7.777040 6.541189 45 H 5.419217 6.517935 6.812320 6.091346 4.901693 46 H 6.433290 7.420272 7.299569 6.144492 4.914654 47 H 6.774068 7.930397 8.086409 7.124032 5.812592 48 H 7.826016 8.928280 8.927705 7.816105 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617305 5.600723 6.418571 7.181759 7.195440 33 H 3.147793 3.670850 4.079447 4.070104 3.593732 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294821 8.306286 9.593963 10.024510 9.210498 37 H 8.335457 9.140068 10.509859 11.159179 10.518675 38 H 10.049659 10.625012 12.010134 12.843344 12.381206 39 H 8.134283 8.165562 9.447871 10.583830 10.567442 40 H 5.881512 6.107385 7.446213 8.457423 8.301887 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321370 3.651482 4.732561 5.438121 5.221131 47 H 4.004046 4.723085 5.635247 5.956360 5.402244 48 H 2.662851 3.187454 3.923818 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462578 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025320 4.971973 0.000000 35 H 2.829408 7.117599 4.766676 3.474743 0.000000 36 H 7.850805 8.751249 8.539565 5.213682 5.205115 37 H 9.141891 8.402523 9.278329 5.631256 6.814860 38 H 11.035681 9.148340 10.905953 7.020149 8.938928 39 H 9.429388 7.385323 9.487268 5.010298 8.078606 40 H 7.113885 6.458843 7.565535 2.740255 5.624276 41 H 3.368889 5.262718 4.234604 3.170632 4.520337 42 H 3.389604 7.961741 4.837080 6.929716 6.060440 43 H 2.135748 7.984873 4.096721 6.552637 4.572601 44 H 2.806359 5.153964 2.677119 3.641734 2.557113 45 H 4.104364 4.598884 3.786519 2.554963 3.024764 46 H 4.246117 7.405613 6.244757 2.639679 3.062176 47 H 4.424437 8.587075 6.822000 3.871224 2.512315 48 H 3.062605 7.870490 5.725152 3.737167 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305499 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763415 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801803 10.083000 7.316529 5.416475 42 H 11.087515 12.242310 13.914892 11.559069 9.476017 43 H 9.723334 11.167029 13.133726 11.532224 9.223548 44 H 6.023962 7.103683 9.055111 8.290432 6.096613 45 H 4.826014 5.525783 7.338625 6.660723 4.587155 46 H 5.803192 6.868352 8.444972 6.372299 4.036950 47 H 5.371124 6.958263 8.858591 7.543997 5.157516 48 H 6.700443 8.105765 9.917401 8.081592 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490535 6.393297 6.056415 4.762140 4.403923 47 H 4.891528 6.870338 5.982151 4.904011 4.822616 48 H 3.550592 5.129148 4.542115 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612261604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000020 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3467. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3591 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2248 200. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000019 0.000000552 0.000000267 2 9 0.000000359 0.000001030 0.000000616 3 9 -0.000000290 0.000000483 -0.000000052 4 8 -0.000000065 -0.000000017 -0.000000093 5 7 0.000000688 -0.000000287 0.000000546 6 7 0.000000446 -0.000000362 0.000000178 7 7 0.000001179 -0.000000354 0.000000505 8 7 -0.000000065 -0.000000031 -0.000000096 9 7 -0.000000444 -0.000002032 -0.000001109 10 6 0.000000788 -0.000000742 0.000000352 11 6 0.000000585 -0.000000199 0.000000642 12 6 0.000000554 0.000000277 0.000000353 13 6 0.000000022 0.000000387 0.000000188 14 6 -0.000000140 0.000000525 0.000000084 15 6 -0.000000568 0.000000828 -0.000000089 16 6 -0.000000266 0.000000419 0.000000154 17 6 -0.000000077 0.000000154 -0.000000019 18 6 -0.000000133 -0.000000084 -0.000000228 19 6 -0.000000417 -0.000001670 -0.000000954 20 6 -0.000000202 -0.000000535 -0.000000452 21 6 -0.000000131 -0.000000725 -0.000000327 22 6 -0.000000199 -0.000001118 -0.000000525 23 6 -0.000000244 -0.000001364 -0.000000737 24 6 -0.000000433 -0.000001100 -0.000000737 25 6 -0.000000412 -0.000000696 -0.000000595 26 6 0.000000019 0.000000546 0.000000196 27 6 -0.000000126 0.000000401 0.000000074 28 6 -0.000000192 0.000000675 0.000000094 29 6 0.000000006 0.000000965 0.000000362 30 6 0.000000128 0.000001112 0.000000596 31 6 0.000000083 0.000000955 0.000000435 32 1 0.000000896 -0.000001010 0.000000264 33 1 0.000000802 0.000000290 0.000000638 34 1 -0.000000157 -0.000000135 -0.000000111 35 1 -0.000000003 0.000000889 0.000000315 36 1 -0.000000065 0.000000114 0.000000004 37 1 0.000000033 -0.000000616 -0.000000188 38 1 -0.000000097 -0.000001272 -0.000000527 39 1 -0.000000566 -0.000001254 -0.000000927 40 1 -0.000000444 -0.000000583 -0.000000550 41 1 -0.000000261 0.000000154 -0.000000112 42 1 -0.000000041 0.000001144 0.000000404 43 1 0.000000254 0.000001395 0.000000710 44 1 0.000000566 0.000000414 0.000000628 45 1 0.000000462 0.000000010 0.000000293 46 1 -0.000000645 0.000000533 -0.000000284 47 1 -0.000000651 0.000000967 -0.000000127 48 1 -0.000000553 0.000000964 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000048 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= -4.00D-11 DEPred=-1.55D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.73092829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 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0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.105201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976550 6.695306 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036208 4 8 0 1.081047 8.426431 4.479427 5 7 0 1.111864 11.203953 5.090589 6 7 0 2.122267 10.931486 5.941121 7 7 0 2.691581 12.622671 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765486 4.212475 11.970505 10 6 0 3.042668 11.807022 5.579365 11 6 0 1.468316 12.209214 4.271950 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342783 4.378979 15 6 0 -1.366040 7.118864 3.456111 16 6 0 -1.475982 7.894156 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031823 7.769172 19 6 0 2.980419 4.692550 11.260193 20 6 0 0.122898 6.437263 8.679396 21 6 0 -0.115381 6.360371 10.059261 22 6 0 0.815462 5.786745 10.908716 23 6 0 2.015189 5.282249 10.387340 24 6 0 2.268725 5.360299 9.011660 25 6 0 1.328101 5.933286 8.170920 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185277 9.289557 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505873 0.054367 30 6 0 -0.782587 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999944 11.861943 6.080472 33 1 0 0.813918 12.605639 3.508063 34 1 0 0.898236 7.980067 5.329392 35 1 0 -2.211526 8.977201 4.142405 36 1 0 -2.733960 7.069974 8.957254 37 1 0 -1.029282 6.767047 10.479597 38 1 0 0.623738 5.734224 11.974961 39 1 0 3.197137 4.969696 8.608947 40 1 0 1.518979 5.987424 7.104994 41 1 0 1.958256 8.675599 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084455 4.839069 45 1 0 -0.251449 10.109602 6.148625 46 1 0 -0.485090 6.498893 3.638100 47 1 0 -2.260447 6.516997 3.635713 48 1 0 -1.365591 7.427197 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879328 5.595377 2.844134 0.000000 6 N 5.930891 5.179779 6.186014 3.081556 1.348539 7 N 7.626730 5.320063 5.638803 4.495294 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683479 13.136324 9.004436 10.161482 10 C 7.211360 5.838238 6.160419 4.060322 2.081009 11 C 6.590738 4.012944 5.245914 3.808211 1.344537 12 C 4.083925 3.010027 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919595 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567643 12.237233 7.970462 9.162635 20 C 3.979691 7.629876 9.467409 4.744953 6.048052 21 C 4.695275 8.721846 10.824957 6.069151 7.046568 22 C 6.069271 9.946352 11.620307 6.955158 7.955162 23 C 6.759254 10.210653 11.199098 6.757362 7.996133 24 C 6.292594 9.301353 9.893365 5.599364 7.131719 25 C 4.977815 7.982398 8.956726 4.461381 6.108611 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998597 6.913359 6.802475 4.783936 3.123112 33 H 6.772245 3.405412 5.056427 4.298917 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843336 37 H 4.419135 8.734510 11.356821 6.573361 7.301510 38 H 6.765952 10.809632 12.669878 7.977477 8.806292 39 H 7.118199 9.739979 9.730036 5.786172 7.456083 40 H 4.921981 7.361028 7.945243 3.610283 5.606759 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146950 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471438 2.622217 5.176637 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877590 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430436 0.000000 9 N 9.175987 11.265171 7.627345 0.000000 10 C 1.320821 1.357194 5.735704 9.952199 0.000000 11 C 2.201448 1.321481 5.662886 11.335456 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293716 4.408994 2.965450 10.001890 4.286420 14 C 4.606332 5.891126 2.475606 10.044319 5.723871 15 C 5.734077 6.925268 3.169196 10.357343 6.776705 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028740 8.035904 2.305422 7.756031 7.344521 18 C 5.241275 7.365346 1.377538 6.858448 6.547145 19 C 8.243378 10.390223 6.482229 1.162473 9.104471 20 C 5.629713 7.866676 2.461138 5.389761 6.853435 21 C 6.546850 8.798545 3.730687 4.829848 7.727144 22 C 7.270014 9.520760 4.875022 3.508327 8.343031 23 C 7.189868 9.401003 5.085714 2.591209 8.169761 24 C 6.363002 8.532323 4.248310 3.508925 7.344377 25 C 5.530344 7.726339 2.867733 4.831033 6.645048 26 C 4.018422 4.363596 4.421631 11.335523 4.647809 27 C 4.390760 4.473062 5.177743 11.501337 4.770331 28 C 5.474870 5.047111 6.527005 12.814541 5.615803 29 C 6.166533 5.501613 7.202098 13.905511 6.288496 30 C 5.908078 5.408625 6.683597 13.778470 6.195520 31 C 4.902793 4.859097 5.358745 12.559738 5.424622 32 H 2.100200 2.150279 6.356475 9.657216 1.081898 33 H 3.230222 2.148906 6.155652 12.278838 3.145697 34 H 3.253204 5.037127 1.906144 8.155994 4.393934 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898643 8.925605 3.349417 7.712831 8.198731 37 H 6.919001 9.124568 4.072017 5.633688 8.123693 38 H 8.103354 10.335000 5.833623 3.490891 9.145149 39 H 6.619334 8.676079 4.888205 3.492345 7.480057 40 H 5.114911 7.205151 2.520741 5.645390 6.206199 41 H 4.182242 4.544541 4.920420 10.692759 4.576314 42 H 7.113811 6.226984 8.275437 14.906967 7.113153 43 H 6.704944 6.078256 7.445182 14.691913 6.964380 44 H 3.259527 3.955648 4.080148 10.965267 4.116267 45 H 2.520531 4.186045 2.760346 9.209026 3.749200 46 H 5.634722 6.959090 2.985594 9.629333 6.662568 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076988 6.932215 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669242 4.379710 4.263927 3.667474 4.342975 19 C 10.374114 8.959117 8.918850 8.913629 9.256479 20 C 7.385876 5.359527 5.276054 4.929758 5.473959 21 C 8.379143 6.405339 6.522889 6.142228 6.763213 22 C 9.258563 7.483812 7.588482 7.339788 7.878756 23 C 9.256345 7.670941 7.620078 7.537317 7.927661 24 C 8.367386 6.824722 6.587911 6.593402 6.867910 25 C 7.389784 5.626420 5.332745 5.231839 5.558184 26 C 3.299676 2.514486 1.523586 2.534743 2.994859 27 C 3.723693 3.582587 2.532686 3.619728 3.661339 28 C 4.385122 4.722756 3.806953 4.766763 4.653962 29 C 4.687402 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585255 4.860600 5.904203 34 H 4.396460 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624968 6.561795 6.816875 6.309136 7.040350 38 H 10.098277 8.346833 8.551345 8.271067 8.857045 39 H 8.614464 7.279907 6.928130 7.069157 7.210633 40 H 6.836621 5.136306 4.614070 4.607216 4.787258 41 H 4.017968 3.823910 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095515 5.347456 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068388 4.220114 2.782949 2.168384 1.092501 47 H 6.834457 4.707090 3.511155 2.170166 1.092915 48 H 5.862925 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512409 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573671 8.983915 8.545678 12.898013 9.538872 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767800 7.946076 7.060190 8.903322 7.156330 33 H 5.721309 7.616525 7.214024 11.287437 8.078927 34 H 2.423585 4.171092 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746823 6.893309 42 H 7.638031 10.050811 9.622253 13.915459 10.609268 43 H 6.515007 8.776603 8.662072 13.615028 9.866119 44 H 3.376882 5.133314 5.001522 9.872621 6.121881 45 H 2.554099 3.920880 3.531988 8.118963 4.475602 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480405 4.393029 9.430163 5.579016 48 H 3.434340 5.703705 5.399250 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912749 6.702727 27 C 8.693428 9.600046 9.352070 8.129129 7.045208 28 C 10.076189 10.982959 10.710592 9.465828 8.406497 29 C 10.839130 11.845549 11.699427 10.509321 9.368641 30 C 10.323082 11.429519 11.446309 10.350873 9.121088 31 C 8.969717 10.100057 10.178341 9.135321 7.873671 32 H 7.939393 8.388140 8.110532 7.338962 6.830643 33 H 9.098636 10.063150 10.119266 9.214174 8.156403 34 H 5.101225 5.995528 5.840261 4.722343 3.528225 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873436 3.393713 2.142610 1.084234 41 H 8.244300 9.036266 8.657041 7.382031 6.399434 42 H 11.916423 12.911793 12.736758 11.526077 10.407393 43 H 11.054631 12.213269 12.313020 11.263438 10.001015 44 H 7.088711 8.245799 8.555165 7.777014 6.541162 45 H 5.419255 6.517964 6.812319 6.091316 4.901660 46 H 6.433286 7.420272 7.299579 6.144512 4.914674 47 H 6.774053 7.930387 8.086417 7.124054 5.812615 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617320 5.600742 6.418599 7.181788 7.195466 33 H 3.147770 3.670810 4.079407 4.070078 3.593722 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335490 9.140098 10.509888 11.159210 10.518708 38 H 10.049681 10.625033 12.010155 12.843366 12.381228 39 H 8.134250 8.165527 9.447836 10.583797 10.567410 40 H 5.881473 6.107344 7.446175 8.457387 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321363 3.651474 4.732552 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187452 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462597 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025303 4.971947 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751246 8.539597 5.213684 5.205115 37 H 9.141925 8.402582 9.278406 5.631283 6.814872 38 H 11.035705 9.148372 10.906002 7.020167 8.938935 39 H 9.429357 7.385171 9.487169 5.010265 8.078597 40 H 7.113850 6.458701 7.565435 2.740203 5.624266 41 H 3.368889 5.262733 4.234558 3.170632 4.520337 42 H 3.389604 7.961774 4.837055 6.929716 6.060441 43 H 2.135748 7.984900 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677132 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246110 7.405607 6.244732 2.639685 3.062175 47 H 4.424436 8.587071 6.821991 3.871227 2.512316 48 H 3.062600 7.870496 5.725135 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801831 10.083019 7.316491 5.416431 42 H 11.087517 12.242340 13.914914 11.559036 9.475982 43 H 9.723341 11.167063 13.133749 11.532194 9.223517 44 H 6.023990 7.103750 9.055156 8.290385 6.096560 45 H 4.826033 5.525850 7.338670 6.660673 4.587092 46 H 5.803184 6.868342 8.444967 6.372327 4.036985 47 H 5.371108 6.958235 8.858573 7.544032 5.157559 48 H 6.700434 8.105759 9.917398 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393288 6.056407 4.762143 4.403924 47 H 4.891524 6.870335 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616281190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000025 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1614 1396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000629 0.000000133 2 9 0.000000273 0.000001083 0.000000651 3 9 -0.000000329 0.000000512 -0.000000030 4 8 -0.000000188 0.000000014 -0.000000069 5 7 0.000000686 0.000000097 0.000000313 6 7 0.000000750 -0.000000660 0.000000274 7 7 0.000000663 -0.000000359 0.000000439 8 7 -0.000000328 0.000000047 -0.000000078 9 7 -0.000000436 -0.000002030 -0.000001090 10 6 0.000000824 -0.000000774 0.000000478 11 6 0.000000869 -0.000000031 0.000000506 12 6 0.000000358 0.000000102 0.000000440 13 6 0.000000088 0.000000296 0.000000130 14 6 -0.000000150 0.000000700 0.000000141 15 6 -0.000000488 0.000000727 -0.000000110 16 6 0.000000058 0.000000327 -0.000000015 17 6 0.000000008 0.000000118 0.000000042 18 6 -0.000000129 -0.000000162 -0.000000167 19 6 -0.000000403 -0.000001725 -0.000000963 20 6 -0.000000238 -0.000000523 -0.000000282 21 6 -0.000000063 -0.000000733 -0.000000385 22 6 -0.000000106 -0.000001107 -0.000000568 23 6 -0.000000410 -0.000001258 -0.000000752 24 6 -0.000000468 -0.000001137 -0.000000770 25 6 -0.000000351 -0.000000784 -0.000000526 26 6 0.000000024 0.000000569 0.000000259 27 6 -0.000000165 0.000000453 0.000000057 28 6 -0.000000111 0.000000591 0.000000167 29 6 -0.000000051 0.000001009 0.000000355 30 6 0.000000141 0.000001138 0.000000473 31 6 0.000000235 0.000000860 0.000000500 32 1 0.000000899 -0.000000996 0.000000274 33 1 0.000000859 0.000000190 0.000000767 34 1 -0.000000132 -0.000000089 -0.000000206 35 1 -0.000000029 0.000000839 0.000000326 36 1 -0.000000001 0.000000112 0.000000046 37 1 0.000000038 -0.000000549 -0.000000199 38 1 -0.000000058 -0.000001249 -0.000000545 39 1 -0.000000586 -0.000001287 -0.000000905 40 1 -0.000000492 -0.000000591 -0.000000587 41 1 -0.000000236 0.000000157 -0.000000141 42 1 -0.000000035 0.000001140 0.000000408 43 1 0.000000245 0.000001395 0.000000723 44 1 0.000000571 0.000000425 0.000000547 45 1 0.000000442 0.000000030 0.000000377 46 1 -0.000000694 0.000000535 -0.000000301 47 1 -0.000000681 0.000000966 -0.000000116 48 1 -0.000000557 0.000000983 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000041 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= 1.73D-11 DEPred=-2.11D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.15116038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-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 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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-0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.407399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976554 6.695305 2 9 0 -1.994933 10.815060 2.800227 3 9 0 2.386831 9.360413 -0.036203 4 8 0 1.081053 8.426430 4.479428 5 7 0 1.111854 11.203959 5.090587 6 7 0 2.122270 10.931491 5.941104 7 7 0 2.691548 12.622706 4.553001 8 7 0 -0.489684 7.380873 6.490438 9 7 0 3.765474 4.212454 11.970505 10 6 0 3.042656 11.807044 5.579352 11 6 0 1.468285 12.209238 4.271961 12 6 0 -0.110367 10.433908 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352871 8.342775 4.378975 15 6 0 -1.366027 7.118856 3.456109 16 6 0 -1.475978 7.894149 5.808419 17 6 0 -2.183956 7.277350 8.050469 18 6 0 -0.864672 7.031823 7.769171 19 6 0 2.980410 4.692533 11.260193 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115360 6.360414 10.059267 22 6 0 0.815480 5.786784 10.908722 23 6 0 2.015184 5.282238 10.387341 24 6 0 2.268700 5.360242 9.011654 25 6 0 1.328079 5.933235 8.170914 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185285 9.289562 1.978184 28 6 0 1.299776 9.720095 0.665690 29 6 0 0.335908 10.505879 0.054370 30 6 0 -0.782582 10.869137 0.796871 31 6 0 -0.895170 10.438611 2.108433 32 1 0 3.999938 11.861969 6.080450 33 1 0 0.813873 12.605666 3.508087 34 1 0 0.898241 7.980063 5.329391 35 1 0 -2.211522 8.977190 4.142399 36 1 0 -2.733953 7.069985 8.957257 37 1 0 -1.029241 6.767131 10.479605 38 1 0 0.623772 5.734299 11.974972 39 1 0 3.197094 4.969601 8.608937 40 1 0 1.518941 5.987339 7.104983 41 1 0 1.958265 8.675605 2.423281 42 1 0 0.459450 10.823635 -0.974776 43 1 0 -1.569419 11.481992 0.371146 44 1 0 -0.941498 11.084443 4.839075 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485077 6.498886 3.638102 47 1 0 -2.260434 6.516987 3.635707 48 1 0 -1.365574 7.427188 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916174 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441300 3.879319 5.595374 2.844140 0.000000 6 N 5.930891 5.179771 6.185990 3.081552 1.348539 7 N 7.626717 5.320047 5.638812 4.495313 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374985 9 N 9.342828 12.683481 13.136331 9.004441 10.161501 10 C 7.211356 5.838225 6.160403 4.060329 2.081009 11 C 6.590721 4.012931 5.245932 3.808231 1.344537 12 C 4.083912 3.010026 5.825367 2.419677 1.444803 13 C 4.031219 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712558 3.806262 5.595066 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919588 18 C 2.540648 6.346714 8.770317 4.068560 5.337433 19 C 8.183196 11.567645 12.237239 7.970466 9.162653 20 C 3.979691 7.629874 9.467412 4.744954 6.048058 21 C 4.695276 8.721830 10.824946 6.069137 7.046542 22 C 6.069271 9.946339 11.620299 6.955148 7.955144 23 C 6.759252 10.210653 11.199102 6.757365 7.996148 24 C 6.292591 9.301367 9.893383 5.599383 7.131765 25 C 4.977813 7.982412 8.956744 4.461402 6.108657 26 C 5.260830 2.372493 3.623977 2.357390 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835307 3.614989 2.350868 4.945754 5.143237 30 C 6.922371 2.342254 3.607692 4.795954 4.704997 31 C 5.602067 1.352690 4.066142 3.684555 3.675207 32 H 7.998598 6.913346 6.802450 4.783941 3.123112 33 H 6.772220 3.405397 5.056467 4.298942 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239778 35 H 2.843509 2.286067 6.225144 3.355290 4.111252 36 H 2.447741 7.244360 10.599567 6.036983 6.843326 37 H 4.419137 8.734480 11.356799 6.573336 7.301455 38 H 6.765954 10.809611 12.669862 7.977460 8.806257 39 H 7.118196 9.740002 9.730067 5.786203 7.456153 40 H 4.921977 7.361054 7.945276 3.610326 5.606838 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869007 4.502745 2.595523 5.990102 6.112193 43 H 7.364053 2.554662 4.507654 5.765366 5.435040 44 H 4.146928 2.310669 6.149665 3.359328 2.072148 45 H 3.494175 3.840470 6.765641 2.719342 2.043446 46 H 4.204453 4.648770 5.471445 2.622216 5.176641 47 H 3.462247 4.386564 6.570012 3.939970 5.954553 48 H 4.608829 3.468111 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441954 6.430452 0.000000 9 N 9.176015 11.265212 7.627344 0.000000 10 C 1.320821 1.357194 5.735721 9.952241 0.000000 11 C 2.201448 1.321481 5.662896 11.335485 2.085588 12 C 2.431634 3.599816 3.369516 10.035494 3.470106 13 C 3.293711 4.409001 2.965451 10.001893 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925277 3.169193 10.357337 6.776708 16 C 4.710673 6.426787 1.304369 8.888138 5.981745 17 C 6.028743 8.035897 2.305422 7.756029 7.344523 18 C 5.241284 7.365353 1.377538 6.858447 6.547157 19 C 8.243404 10.390260 6.482229 1.162473 9.104510 20 C 5.629728 7.866691 2.461138 5.389760 6.853455 21 C 6.546831 8.798522 3.730683 4.829848 7.727127 22 C 7.270003 9.520748 4.875019 3.508327 8.343023 23 C 7.189892 9.401034 5.085713 2.591209 8.169795 24 C 6.363059 8.532394 4.248312 3.508925 7.344451 25 C 5.530402 7.726406 2.867737 4.831033 6.645118 26 C 4.018408 4.363597 4.421632 11.335527 4.647799 27 C 4.390741 4.473071 5.177745 11.501342 4.770321 28 C 5.474849 5.047115 6.527006 12.814547 5.615787 29 C 6.166512 5.501607 7.202099 13.905516 6.288477 30 C 5.908061 5.408613 6.683598 13.778474 6.195502 31 C 4.902779 4.859088 5.358745 12.559742 5.424608 32 H 2.100201 2.150279 6.356494 9.657267 1.081898 33 H 3.230222 2.148906 6.155659 12.278863 3.145697 34 H 3.253209 5.037148 1.906146 8.155998 4.393948 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898645 8.925595 3.349417 7.712826 8.198731 37 H 6.918953 9.124509 4.072009 5.633689 8.123642 38 H 8.103324 10.334965 5.833619 3.490891 9.145119 39 H 6.619419 8.676186 4.888210 3.492344 7.480164 40 H 5.115003 7.205256 2.520749 5.645390 6.206306 41 H 4.182224 4.544559 4.920422 10.692765 4.576309 42 H 7.113789 6.226976 8.275439 14.906972 7.113132 43 H 6.704928 6.078238 7.445182 14.691916 6.964360 44 H 3.259530 3.955643 4.080143 10.965268 4.116266 45 H 2.520537 4.186044 2.760346 9.209026 3.749203 46 H 5.634719 6.959106 2.985589 9.629325 6.662574 47 H 6.634063 7.914755 3.468622 10.539986 7.738554 48 H 6.076980 6.932221 4.175829 11.318488 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519009 1.503240 2.479221 17 C 7.206907 4.782676 4.811648 3.912250 4.669290 18 C 6.669243 4.379703 4.263925 3.667474 4.342976 19 C 10.374140 8.959121 8.918852 8.913628 9.256474 20 C 7.385884 5.359524 5.276054 4.929758 5.473957 21 C 8.379116 6.405311 6.522874 6.142223 6.763217 22 C 9.258546 7.483790 7.588470 7.339784 7.878758 23 C 9.256365 7.670943 7.620079 7.537317 7.927656 24 C 8.367442 6.824747 6.587926 6.593405 6.867900 25 C 7.389838 5.626447 5.332763 5.231843 5.558174 26 C 3.299684 2.514486 1.523586 2.534744 2.994861 27 C 3.723709 3.582587 2.532686 3.619729 3.661341 28 C 4.385135 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081902 4.350867 5.121835 5.093165 30 C 4.351841 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211565 6.628145 7.627442 33 H 1.081163 2.855967 3.585268 4.860603 5.904215 34 H 4.396479 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125437 5.740510 5.870935 4.948540 5.668884 37 H 8.624907 6.561744 6.816846 6.309127 7.040358 38 H 10.098239 8.346798 8.551326 8.271061 8.857050 39 H 8.614550 7.279950 6.928157 7.069163 7.210618 40 H 6.836710 5.136358 4.614105 4.607223 4.787239 41 H 4.017992 3.823911 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997288 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175700 46 H 6.068403 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281206 6.755866 27 C 4.868285 7.230036 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983913 8.545678 12.898017 9.538873 30 C 5.869154 8.214588 7.958937 12.719735 9.088214 31 C 4.527861 6.852907 6.606898 11.480081 7.760466 32 H 6.767810 7.946084 7.060207 8.903370 7.156356 33 H 5.721306 7.616506 7.214020 11.287458 8.078930 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050809 9.622253 13.915464 10.609269 43 H 6.515005 8.776598 8.662070 13.615031 9.866118 44 H 3.376873 5.133294 5.001509 9.872620 6.121872 45 H 2.554098 3.920868 3.531981 8.118963 4.475597 46 H 2.763860 4.791782 4.182565 8.565558 5.078197 47 H 2.689354 4.480415 4.393032 9.430158 5.579017 48 H 3.434340 5.703710 5.399250 10.233837 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030040 9.070253 9.022089 7.912766 6.702744 27 C 8.693416 9.600037 9.352074 8.129147 7.045226 28 C 10.076177 10.982949 10.710596 9.465846 8.406514 29 C 10.839118 11.845539 11.699430 10.509338 9.368657 30 C 10.323068 11.429507 11.446311 10.350888 9.121103 31 C 8.969702 10.100045 10.178343 9.135336 7.873686 32 H 7.939381 8.388138 8.110575 7.339046 6.830721 33 H 9.098605 10.063128 10.119282 9.214224 8.156451 34 H 5.101213 5.995520 5.840263 4.722359 3.528245 35 H 6.800789 8.069979 8.397441 7.540845 6.166309 36 H 2.928300 4.248917 5.272141 5.287033 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244290 9.036258 8.657045 7.382050 6.399454 42 H 11.916411 12.911783 12.736761 11.526093 10.407409 43 H 11.054616 12.213257 12.313021 11.263452 10.001029 44 H 7.088678 8.245773 8.555162 7.777034 6.541182 45 H 5.419223 6.517938 6.812317 6.091338 4.901685 46 H 6.433290 7.420273 7.299573 6.144498 4.914660 47 H 6.774066 7.930396 8.086412 7.124038 5.812598 48 H 7.826016 8.928281 8.927708 7.816110 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617307 5.600726 6.418576 7.181763 7.195444 33 H 3.147789 3.670845 4.079442 4.070101 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294822 8.306287 9.593963 10.024510 9.210500 37 H 8.335463 9.140073 10.509864 11.159184 10.518680 38 H 10.049663 10.625016 12.010138 12.843348 12.381209 39 H 8.134277 8.165557 9.447866 10.583825 10.567436 40 H 5.881506 6.107378 7.446207 8.457417 8.301881 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985970 4.051052 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321369 3.651480 4.732559 5.438119 5.221129 47 H 4.004046 4.723084 5.635245 5.956359 5.402244 48 H 2.662851 3.187453 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462580 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025317 4.971968 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850806 8.751252 8.539572 5.213683 5.205115 37 H 9.141896 8.402535 9.278342 5.631261 6.814861 38 H 11.035685 9.148346 10.905960 7.020152 8.938929 39 H 9.429382 7.385292 9.487249 5.010292 8.078605 40 H 7.113879 6.458815 7.565516 2.740245 5.624275 41 H 3.368889 5.262720 4.234598 3.170632 4.520337 42 H 3.389604 7.961746 4.837077 6.929716 6.060439 43 H 2.135748 7.984877 4.096721 6.552637 4.572601 44 H 2.806359 5.153964 2.677121 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024763 46 H 4.246116 7.405611 6.244753 2.639680 3.062176 47 H 4.424437 8.587074 6.821998 3.871225 2.512315 48 H 3.062605 7.870490 5.725149 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305495 0.000000 38 H 4.707970 2.456689 0.000000 39 H 6.301607 4.959075 4.305455 0.000000 40 H 4.763417 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801809 10.083004 7.316523 5.416468 42 H 11.087515 12.242315 13.914896 11.559064 9.476011 43 H 9.723336 11.167034 13.133730 11.532219 9.223543 44 H 6.023968 7.103694 9.055117 8.290421 6.096603 45 H 4.826020 5.525794 7.338632 6.660712 4.587142 46 H 5.803190 6.868351 8.444972 6.372307 4.036958 47 H 5.371119 6.958258 8.858589 7.544006 5.157526 48 H 6.700441 8.105764 9.917401 8.081597 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490533 6.393296 6.056414 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129147 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612924009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000022 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2035 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3103 757. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000048 0.000000543 0.000000276 2 9 0.000000340 0.000001037 0.000000626 3 9 -0.000000293 0.000000488 -0.000000049 4 8 -0.000000054 -0.000000032 -0.000000103 5 7 0.000000550 -0.000000364 0.000000538 6 7 0.000000513 -0.000000367 0.000000210 7 7 0.000001211 -0.000000434 0.000000616 8 7 -0.000000110 0.000000009 -0.000000212 9 7 -0.000000475 -0.000002011 -0.000001137 10 6 0.000000813 -0.000000613 0.000000242 11 6 0.000000718 -0.000000123 0.000000651 12 6 0.000000503 0.000000237 0.000000360 13 6 -0.000000006 0.000000368 0.000000178 14 6 -0.000000146 0.000000555 0.000000112 15 6 -0.000000562 0.000000821 -0.000000086 16 6 -0.000000182 0.000000398 0.000000119 17 6 -0.000000147 0.000000161 0.000000013 18 6 -0.000000166 -0.000000081 -0.000000181 19 6 -0.000000357 -0.000001713 -0.000000900 20 6 -0.000000184 -0.000000554 -0.000000406 21 6 -0.000000139 -0.000000723 -0.000000324 22 6 -0.000000218 -0.000001114 -0.000000524 23 6 -0.000000268 -0.000001352 -0.000000741 24 6 -0.000000419 -0.000001103 -0.000000759 25 6 -0.000000407 -0.000000692 -0.000000606 26 6 0.000000014 0.000000554 0.000000209 27 6 -0.000000124 0.000000408 0.000000065 28 6 -0.000000190 0.000000669 0.000000103 29 6 0.000000003 0.000000967 0.000000363 30 6 0.000000136 0.000001112 0.000000574 31 6 0.000000104 0.000000945 0.000000444 32 1 0.000000843 -0.000001017 0.000000243 33 1 0.000000770 0.000000289 0.000000618 34 1 -0.000000152 -0.000000132 -0.000000110 35 1 -0.000000001 0.000000883 0.000000317 36 1 -0.000000048 0.000000117 -0.000000001 37 1 0.000000041 -0.000000610 -0.000000188 38 1 -0.000000088 -0.000001270 -0.000000522 39 1 -0.000000561 -0.000001263 -0.000000924 40 1 -0.000000448 -0.000000584 -0.000000562 41 1 -0.000000251 0.000000154 -0.000000113 42 1 -0.000000041 0.000001143 0.000000408 43 1 0.000000251 0.000001394 0.000000713 44 1 0.000000570 0.000000429 0.000000610 45 1 0.000000458 0.000000005 0.000000313 46 1 -0.000000648 0.000000531 -0.000000286 47 1 -0.000000650 0.000000972 -0.000000126 48 1 -0.000000553 0.000000966 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000042 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.23D-11 DEPred=-1.41D-11 R=-8.72D-01 Trust test=-8.72D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.28598049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00002 -0.00002 2.57658 D16 0.53645 -0.00000 0.00000 -0.00002 -0.00002 0.53644 D17 1.54052 -0.00000 0.00000 -0.00002 -0.00002 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00002 -0.00002 -2.64522 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 0.00000 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0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000030 0.000004 NO Predicted change in Energy=-1.502855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976549 6.695306 2 9 0 -1.994934 10.815067 2.800227 3 9 0 2.386820 9.360399 -0.036208 4 8 0 1.081047 8.426431 4.479427 5 7 0 1.111864 11.203953 5.090589 6 7 0 2.122267 10.931486 5.941121 7 7 0 2.691582 12.622671 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765486 4.212475 11.970505 10 6 0 3.042668 11.807022 5.579365 11 6 0 1.468317 12.209214 4.271949 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366041 7.118865 3.456111 16 6 0 -1.475982 7.894156 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980419 4.692550 11.260193 20 6 0 0.122898 6.437263 8.679396 21 6 0 -0.115382 6.360369 10.059261 22 6 0 0.815461 5.786743 10.908715 23 6 0 2.015190 5.282250 10.387340 24 6 0 2.268726 5.360301 9.011660 25 6 0 1.328102 5.933288 8.170920 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782587 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999945 11.861943 6.080473 33 1 0 0.813919 12.605638 3.508062 34 1 0 0.898236 7.980068 5.329392 35 1 0 -2.211526 8.977202 4.142405 36 1 0 -2.733960 7.069974 8.957254 37 1 0 -1.029283 6.767043 10.479596 38 1 0 0.623736 5.734221 11.974961 39 1 0 3.197139 4.969700 8.608948 40 1 0 1.518980 5.987427 7.104995 41 1 0 1.958256 8.675598 2.423278 42 1 0 0.459441 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084455 4.839069 45 1 0 -0.251449 10.109603 6.148625 46 1 0 -0.485090 6.498893 3.638100 47 1 0 -2.260447 6.516998 3.635714 48 1 0 -1.365592 7.427198 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441311 3.879328 5.595377 2.844133 0.000000 6 N 5.930892 5.179779 6.186014 3.081556 1.348539 7 N 7.626730 5.320063 5.638803 4.495293 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683479 13.136324 9.004436 10.161482 10 C 7.211360 5.838238 6.160419 4.060322 2.081009 11 C 6.590738 4.012945 5.245914 3.808211 1.344537 12 C 4.083926 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333739 9.519742 4.973230 5.919596 18 C 2.540648 6.346718 8.770316 4.068561 5.337432 19 C 8.183197 11.567643 12.237233 7.970462 9.162635 20 C 3.979691 7.629876 9.467409 4.744953 6.048052 21 C 4.695275 8.721847 10.824957 6.069151 7.046570 22 C 6.069271 9.946353 11.620307 6.955159 7.955163 23 C 6.759254 10.210653 11.199098 6.757362 7.996133 24 C 6.292594 9.301353 9.893364 5.599363 7.131718 25 C 4.977815 7.982398 8.956726 4.461381 6.108609 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670860 29 C 7.835311 3.614989 2.350868 4.945754 5.143245 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998597 6.913359 6.802476 4.783936 3.123112 33 H 6.772246 3.405413 5.056426 4.298916 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036985 6.843336 37 H 4.419135 8.734511 11.356822 6.573362 7.301512 38 H 6.765952 10.809633 12.669879 7.977478 8.806294 39 H 7.118199 9.739978 9.730035 5.786171 7.456080 40 H 4.921981 7.361027 7.945242 3.610281 5.606756 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146951 2.310669 6.149661 3.359328 2.072149 45 H 3.494186 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648765 5.471438 2.622217 5.176637 47 H 3.462234 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430436 0.000000 9 N 9.175987 11.265171 7.627345 0.000000 10 C 1.320821 1.357194 5.735704 9.952199 0.000000 11 C 2.201448 1.321481 5.662885 11.335456 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293717 4.408995 2.965450 10.001890 4.286420 14 C 4.606332 5.891126 2.475606 10.044320 5.723871 15 C 5.734078 6.925269 3.169196 10.357343 6.776706 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028740 8.035904 2.305422 7.756031 7.344521 18 C 5.241275 7.365346 1.377538 6.858448 6.547145 19 C 8.243378 10.390222 6.482229 1.162473 9.104471 20 C 5.629713 7.866675 2.461138 5.389761 6.853434 21 C 6.546851 8.798546 3.730687 4.829848 7.727145 22 C 7.270015 9.520761 4.875022 3.508327 8.343032 23 C 7.189868 9.401003 5.085714 2.591209 8.169761 24 C 6.363000 8.532321 4.248310 3.508925 7.344375 25 C 5.530342 7.726337 2.867733 4.831033 6.645046 26 C 4.018423 4.363596 4.421631 11.335523 4.647809 27 C 4.390761 4.473062 5.177743 11.501337 4.770332 28 C 5.474871 5.047111 6.527005 12.814541 5.615803 29 C 6.166533 5.501613 7.202098 13.905511 6.288497 30 C 5.908079 5.408626 6.683597 13.778470 6.195521 31 C 4.902793 4.859098 5.358745 12.559739 5.424622 32 H 2.100200 2.150279 6.356474 9.657215 1.081898 33 H 3.230222 2.148906 6.155652 12.278838 3.145697 34 H 3.253204 5.037127 1.906144 8.155995 4.393934 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898643 8.925606 3.349417 7.712831 8.198731 37 H 6.919003 9.124571 4.072017 5.633688 8.123696 38 H 8.103356 10.335003 5.833623 3.490891 9.145151 39 H 6.619331 8.676075 4.888205 3.492345 7.480053 40 H 5.114907 7.205147 2.520741 5.645390 6.206195 41 H 4.182243 4.544541 4.920420 10.692759 4.576314 42 H 7.113812 6.226985 8.275437 14.906967 7.113153 43 H 6.704944 6.078257 7.445182 14.691913 6.964380 44 H 3.259527 3.955648 4.080148 10.965268 4.116267 45 H 2.520531 4.186045 2.760346 9.209026 3.749200 46 H 5.634723 6.959090 2.985594 9.629334 6.662569 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076988 6.932216 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206920 4.782689 4.811653 3.912250 4.669285 18 C 6.669242 4.379710 4.263927 3.667474 4.342975 19 C 10.374114 8.959117 8.918850 8.913629 9.256479 20 C 7.385876 5.359528 5.276054 4.929758 5.473959 21 C 8.379145 6.405341 6.522890 6.142228 6.763213 22 C 9.258564 7.483813 7.588483 7.339789 7.878756 23 C 9.256344 7.670942 7.620078 7.537317 7.927661 24 C 8.367384 6.824721 6.587910 6.593402 6.867911 25 C 7.389782 5.626419 5.332744 5.231839 5.558185 26 C 3.299676 2.514486 1.523586 2.534743 2.994859 27 C 3.723693 3.582587 2.532686 3.619728 3.661338 28 C 4.385123 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585255 4.860600 5.904203 34 H 4.396460 2.661601 1.921875 2.470295 3.062319 35 H 4.899381 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740525 5.870939 4.948539 5.668877 37 H 8.624970 6.561797 6.816876 6.309137 7.040350 38 H 10.098279 8.346835 8.551346 8.271067 8.857045 39 H 8.614461 7.279906 6.928129 7.069157 7.210634 40 H 6.836618 5.136304 4.614069 4.607216 4.787259 41 H 4.017968 3.823910 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997299 5.073673 4.697669 5.095515 5.347455 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068388 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511156 2.170166 1.092915 48 H 5.862925 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512409 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538873 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852912 6.606900 11.480079 7.760467 32 H 6.767800 7.946076 7.060190 8.903321 7.156329 33 H 5.721309 7.616526 7.214024 11.287437 8.078927 34 H 2.423585 4.171092 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825949 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746823 6.893309 42 H 7.638030 10.050811 9.622253 13.915459 10.609268 43 H 6.515007 8.776603 8.662072 13.615028 9.866119 44 H 3.376883 5.133315 5.001522 9.872621 6.121881 45 H 2.554099 3.920881 3.531989 8.118963 4.475603 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480405 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912749 6.702726 27 C 8.693428 9.600047 9.352070 8.129129 7.045207 28 C 10.076189 10.982959 10.710592 9.465828 8.406496 29 C 10.839131 11.845549 11.699427 10.509321 9.368641 30 C 10.323083 11.429519 11.446309 10.350873 9.121087 31 C 8.969718 10.100058 10.178342 9.135321 7.873670 32 H 7.939395 8.388141 8.110532 7.338959 6.830641 33 H 9.098637 10.063151 10.119266 9.214172 8.156401 34 H 5.101225 5.995529 5.840261 4.722342 3.528225 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290772 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244301 9.036267 8.657041 7.382030 6.399434 42 H 11.916424 12.911794 12.736758 11.526076 10.407393 43 H 11.054632 12.213270 12.313020 11.263437 10.001014 44 H 7.088713 8.245801 8.555165 7.777014 6.541161 45 H 5.419257 6.517966 6.812320 6.091316 4.901659 46 H 6.433286 7.420272 7.299580 6.144513 4.914675 47 H 6.774053 7.930387 8.086417 7.124055 5.812616 48 H 7.826014 8.928281 8.927714 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617320 5.600743 6.418600 7.181789 7.195467 33 H 3.147769 3.670810 4.079407 4.070078 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024513 9.210504 37 H 8.335491 9.140099 10.509889 11.159211 10.518709 38 H 10.049682 10.625034 12.010156 12.843367 12.381229 39 H 8.134249 8.165526 9.447835 10.583796 10.567409 40 H 5.881472 6.107342 7.446173 8.457386 8.301852 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651473 4.732552 5.438111 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187452 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462597 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025303 4.971947 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751246 8.539597 5.213684 5.205115 37 H 9.141926 8.402584 9.278409 5.631284 6.814873 38 H 11.035706 9.148374 10.906004 7.020168 8.938935 39 H 9.429356 7.385167 9.487166 5.010265 8.078597 40 H 7.113849 6.458697 7.565432 2.740201 5.624266 41 H 3.368889 5.262733 4.234558 3.170632 4.520337 42 H 3.389604 7.961775 4.837055 6.929716 6.060441 43 H 2.135748 7.984901 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677132 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246110 7.405608 6.244732 2.639685 3.062175 47 H 4.424435 8.587071 6.821991 3.871227 2.512316 48 H 3.062600 7.870496 5.725134 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763431 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801832 10.083020 7.316490 5.416429 42 H 11.087517 12.242341 13.914914 11.559035 9.475981 43 H 9.723341 11.167064 13.133751 11.532193 9.223515 44 H 6.023991 7.103753 9.055158 8.290383 6.096558 45 H 4.826034 5.525852 7.338672 6.660672 4.587090 46 H 5.803184 6.868342 8.444967 6.372328 4.036986 47 H 5.371107 6.958234 8.858572 7.544033 5.157561 48 H 6.700434 8.105759 9.917398 8.081611 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393288 6.056407 4.762143 4.403924 47 H 4.891524 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616068295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000024 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3098. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3167 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000124 0.000000630 0.000000141 2 9 0.000000283 0.000001076 0.000000648 3 9 -0.000000326 0.000000509 -0.000000031 4 8 -0.000000177 0.000000020 -0.000000077 5 7 0.000000733 0.000000106 0.000000315 6 7 0.000000739 -0.000000674 0.000000303 7 7 0.000000640 -0.000000380 0.000000436 8 7 -0.000000289 0.000000030 -0.000000046 9 7 -0.000000425 -0.000002037 -0.000001081 10 6 0.000000817 -0.000000777 0.000000471 11 6 0.000000829 -0.000000011 0.000000479 12 6 0.000000371 0.000000120 0.000000427 13 6 0.000000089 0.000000283 0.000000140 14 6 -0.000000144 0.000000684 0.000000134 15 6 -0.000000499 0.000000737 -0.000000109 16 6 0.000000016 0.000000336 0.000000010 17 6 0.000000020 0.000000125 0.000000008 18 6 -0.000000123 -0.000000165 -0.000000168 19 6 -0.000000428 -0.000001707 -0.000000983 20 6 -0.000000239 -0.000000517 -0.000000304 21 6 -0.000000065 -0.000000734 -0.000000383 22 6 -0.000000097 -0.000001113 -0.000000568 23 6 -0.000000403 -0.000001262 -0.000000760 24 6 -0.000000469 -0.000001137 -0.000000754 25 6 -0.000000348 -0.000000784 -0.000000523 26 6 0.000000019 0.000000574 0.000000256 27 6 -0.000000151 0.000000444 0.000000052 28 6 -0.000000117 0.000000601 0.000000160 29 6 -0.000000049 0.000001007 0.000000359 30 6 0.000000143 0.000001135 0.000000485 31 6 0.000000213 0.000000875 0.000000486 32 1 0.000000915 -0.000001003 0.000000286 33 1 0.000000862 0.000000191 0.000000770 34 1 -0.000000142 -0.000000093 -0.000000194 35 1 -0.000000028 0.000000846 0.000000323 36 1 -0.000000007 0.000000113 0.000000046 37 1 0.000000036 -0.000000551 -0.000000197 38 1 -0.000000060 -0.000001248 -0.000000547 39 1 -0.000000591 -0.000001285 -0.000000905 40 1 -0.000000489 -0.000000593 -0.000000584 41 1 -0.000000241 0.000000157 -0.000000139 42 1 -0.000000036 0.000001140 0.000000408 43 1 0.000000247 0.000001393 0.000000723 44 1 0.000000565 0.000000423 0.000000553 45 1 0.000000448 0.000000032 0.000000372 46 1 -0.000000687 0.000000535 -0.000000298 47 1 -0.000000678 0.000000967 -0.000000118 48 1 -0.000000556 0.000000982 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000040 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= -1.23D-11 DEPred=-1.50D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.88756269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.293141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976553 6.695305 2 9 0 -1.994933 10.815061 2.800228 3 9 0 2.386830 9.360412 -0.036204 4 8 0 1.081052 8.426430 4.479428 5 7 0 1.111855 11.203958 5.090588 6 7 0 2.122271 10.931489 5.941105 7 7 0 2.691551 12.622703 4.553001 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765475 4.212457 11.970506 10 6 0 3.042658 11.807042 5.579353 11 6 0 1.468288 12.209236 4.271960 12 6 0 -0.110367 10.433908 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366029 7.118857 3.456108 16 6 0 -1.475978 7.894149 5.808419 17 6 0 -2.183957 7.277348 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980411 4.692535 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115362 6.360410 10.059266 22 6 0 0.815478 5.786781 10.908721 23 6 0 2.015184 5.282240 10.387341 24 6 0 2.268702 5.360247 9.011655 25 6 0 1.328081 5.933240 8.170914 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185284 9.289561 1.978184 28 6 0 1.299775 9.720094 0.665690 29 6 0 0.335908 10.505878 0.054370 30 6 0 -0.782582 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999939 11.861966 6.080451 33 1 0 0.813877 12.605665 3.508087 34 1 0 0.898241 7.980063 5.329391 35 1 0 -2.211522 8.977191 4.142399 36 1 0 -2.733954 7.069982 8.957256 37 1 0 -1.029245 6.767124 10.479604 38 1 0 0.623769 5.734293 11.974972 39 1 0 3.197098 4.969610 8.608938 40 1 0 1.518944 5.987346 7.104984 41 1 0 1.958264 8.675605 2.423280 42 1 0 0.459449 10.823635 -0.974776 43 1 0 -1.569419 11.481993 0.371146 44 1 0 -0.941497 11.084443 4.839075 45 1 0 -0.251446 10.109595 6.148627 46 1 0 -0.485078 6.498886 3.638101 47 1 0 -2.260435 6.516989 3.635707 48 1 0 -1.365576 7.427189 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441301 3.879320 5.595374 2.844139 0.000000 6 N 5.930892 5.179771 6.185992 3.081552 1.348539 7 N 7.626719 5.320048 5.638811 4.495312 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374984 9 N 9.342828 12.683481 13.136331 9.004440 10.161499 10 C 7.211358 5.838226 6.160404 4.060329 2.081009 11 C 6.590723 4.012931 5.245931 3.808230 1.344537 12 C 4.083914 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712557 3.806262 5.595066 2.957217 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919589 18 C 2.540648 6.346714 8.770317 4.068560 5.337433 19 C 8.183196 11.567644 12.237239 7.970466 9.162651 20 C 3.979691 7.629874 9.467412 4.744954 6.048057 21 C 4.695276 8.721831 10.824947 6.069139 7.046544 22 C 6.069271 9.946340 11.620300 6.955149 7.955145 23 C 6.759253 10.210653 11.199102 6.757365 7.996146 24 C 6.292592 9.301365 9.893382 5.599381 7.131761 25 C 4.977813 7.982411 8.956743 4.461401 6.108653 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704997 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998599 6.913346 6.802452 4.783940 3.123112 33 H 6.772223 3.405398 5.056465 4.298941 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239777 35 H 2.843509 2.286067 6.225144 3.355290 4.111252 36 H 2.447741 7.244361 10.599567 6.036984 6.843327 37 H 4.419137 8.734482 11.356801 6.573338 7.301459 38 H 6.765954 10.809613 12.669864 7.977461 8.806259 39 H 7.118197 9.740000 9.730065 5.786200 7.456147 40 H 4.921977 7.361052 7.945273 3.610322 5.606831 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435040 44 H 4.146930 2.310669 6.149665 3.359328 2.072148 45 H 3.494177 3.840470 6.765642 2.719342 2.043445 46 H 4.204452 4.648769 5.471444 2.622216 5.176641 47 H 3.462245 4.386564 6.570012 3.939970 5.954553 48 H 4.608828 3.468111 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441953 6.430450 0.000000 9 N 9.176012 11.265208 7.627344 0.000000 10 C 1.320821 1.357195 5.735719 9.952237 0.000000 11 C 2.201448 1.321481 5.662895 11.335482 2.085588 12 C 2.431634 3.599816 3.369515 10.035493 3.470106 13 C 3.293712 4.409001 2.965451 10.001893 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169194 10.357338 6.776707 16 C 4.710673 6.426787 1.304369 8.888138 5.981745 17 C 6.028744 8.035898 2.305422 7.756029 7.344524 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243401 10.390257 6.482229 1.162473 9.104506 20 C 5.629727 7.866690 2.461138 5.389760 6.853453 21 C 6.546833 8.798524 3.730683 4.829848 7.727128 22 C 7.270003 9.520749 4.875019 3.508327 8.343023 23 C 7.189889 9.401031 5.085713 2.591209 8.169792 24 C 6.363054 8.532388 4.248312 3.508925 7.344444 25 C 5.530397 7.726400 2.867737 4.831033 6.645112 26 C 4.018409 4.363597 4.421632 11.335526 4.647800 27 C 4.390742 4.473070 5.177745 11.501342 4.770321 28 C 5.474850 5.047114 6.527006 12.814547 5.615788 29 C 6.166513 5.501607 7.202099 13.905516 6.288478 30 C 5.908062 5.408614 6.683597 13.778473 6.195503 31 C 4.902780 4.859088 5.358745 12.559741 5.424608 32 H 2.100201 2.150279 6.356492 9.657262 1.081898 33 H 3.230222 2.148906 6.155659 12.278860 3.145697 34 H 3.253208 5.037147 1.906146 8.155998 4.393947 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898646 8.925596 3.349417 7.712827 8.198732 37 H 6.918957 9.124514 4.072010 5.633689 8.123646 38 H 8.103326 10.334967 5.833619 3.490891 9.145121 39 H 6.619411 8.676176 4.888210 3.492344 7.480155 40 H 5.114995 7.205247 2.520748 5.645390 6.206296 41 H 4.182225 4.544558 4.920422 10.692765 4.576309 42 H 7.113791 6.226977 8.275438 14.906972 7.113133 43 H 6.704928 6.078239 7.445182 14.691916 6.964361 44 H 3.259530 3.955643 4.080143 10.965267 4.116266 45 H 2.520537 4.186044 2.760346 9.209026 3.749202 46 H 5.634719 6.959105 2.985590 9.629327 6.662574 47 H 6.634063 7.914755 3.468623 10.539987 7.738554 48 H 6.076980 6.932220 4.175830 11.318490 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206908 4.782677 4.811649 3.912250 4.669290 18 C 6.669243 4.379704 4.263925 3.667474 4.342976 19 C 10.374137 8.959120 8.918852 8.913628 9.256475 20 C 7.385883 5.359524 5.276054 4.929758 5.473958 21 C 8.379118 6.405313 6.522875 6.142223 6.763217 22 C 9.258547 7.483791 7.588471 7.339785 7.878759 23 C 9.256363 7.670942 7.620079 7.537317 7.927657 24 C 8.367438 6.824744 6.587925 6.593405 6.867901 25 C 7.389833 5.626444 5.332761 5.231843 5.558175 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661341 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585268 4.860603 5.904215 34 H 4.396478 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125439 5.740512 5.870935 4.948540 5.668883 37 H 8.624911 6.561747 6.816848 6.309127 7.040357 38 H 10.098241 8.346801 8.551327 8.271061 8.857050 39 H 8.614543 7.279946 6.928155 7.069163 7.210620 40 H 6.836703 5.136353 4.614102 4.607223 4.787241 41 H 4.017990 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983913 8.545678 12.898017 9.538873 30 C 5.869154 8.214588 7.958938 12.719735 9.088214 31 C 4.527861 6.852907 6.606898 11.480081 7.760466 32 H 6.767809 7.946084 7.060206 8.903365 7.156353 33 H 5.721306 7.616508 7.214020 11.287456 8.078930 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776598 8.662070 13.615030 9.866118 44 H 3.376874 5.133296 5.001510 9.872620 6.121872 45 H 2.554099 3.920869 3.531981 8.118962 4.475597 46 H 2.763860 4.791782 4.182565 8.565560 5.078197 47 H 2.689354 4.480414 4.393032 9.430159 5.579018 48 H 3.434340 5.703709 5.399250 10.233838 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070253 9.022088 7.912764 6.702742 27 C 8.693417 9.600038 9.352074 8.129146 7.045225 28 C 10.076178 10.982950 10.710596 9.465845 8.406513 29 C 10.839119 11.845540 11.699430 10.509337 9.368656 30 C 10.323069 11.429508 11.446311 10.350887 9.121102 31 C 8.969703 10.100046 10.178343 9.135335 7.873685 32 H 7.939382 8.388138 8.110571 7.339038 6.830714 33 H 9.098607 10.063130 10.119280 9.214220 8.156447 34 H 5.101214 5.995520 5.840263 4.722358 3.528244 35 H 6.800790 8.069979 8.397440 7.540845 6.166309 36 H 2.928300 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657045 7.382049 6.399453 42 H 11.916412 12.911784 12.736761 11.526092 10.407408 43 H 11.054617 12.213258 12.313021 11.263451 10.001028 44 H 7.088680 8.245775 8.555162 7.777031 6.541180 45 H 5.419225 6.517940 6.812317 6.091336 4.901683 46 H 6.433290 7.420274 7.299574 6.144500 4.914662 47 H 6.774066 7.930396 8.086414 7.124040 5.812600 48 H 7.826016 8.928281 8.927709 7.816111 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418577 7.181765 7.195445 33 H 3.147788 3.670843 4.079440 4.070100 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024510 9.210500 37 H 8.335465 9.140075 10.509866 11.159186 10.518682 38 H 10.049664 10.625017 12.010139 12.843349 12.381211 39 H 8.134275 8.165555 9.447864 10.583823 10.567434 40 H 5.881503 6.107376 7.446204 8.457415 8.301879 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732559 5.438118 5.221129 47 H 4.004046 4.723084 5.635245 5.956359 5.402244 48 H 2.662851 3.187452 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025315 4.971967 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751253 8.539574 5.213683 5.205115 37 H 9.141898 8.402539 9.278346 5.631263 6.814862 38 H 11.035686 9.148348 10.905963 7.020154 8.938929 39 H 9.429380 7.385281 9.487242 5.010290 8.078604 40 H 7.113877 6.458805 7.565510 2.740242 5.624274 41 H 3.368889 5.262721 4.234596 3.170632 4.520337 42 H 3.389604 7.961747 4.837076 6.929716 6.060440 43 H 2.135748 7.984878 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677121 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246116 7.405611 6.244752 2.639681 3.062176 47 H 4.424437 8.587074 6.821998 3.871225 2.512315 48 H 3.062604 7.870490 5.725149 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083006 7.316521 5.416465 42 H 11.087515 12.242317 13.914897 11.559062 9.476009 43 H 9.723336 11.167036 13.133731 11.532217 9.223541 44 H 6.023970 7.103698 9.055119 8.290418 6.096599 45 H 4.826022 5.525798 7.338634 6.660708 4.587138 46 H 5.803189 6.868350 8.444972 6.372310 4.036961 47 H 5.371118 6.958256 8.858588 7.544009 5.157530 48 H 6.700440 8.105764 9.917401 8.081599 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490532 6.393295 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613155894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000023 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2413 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3145 1517. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000063 0.000000540 0.000000273 2 9 0.000000335 0.000001039 0.000000628 3 9 -0.000000293 0.000000490 -0.000000049 4 8 -0.000000060 -0.000000034 -0.000000099 5 7 0.000000521 -0.000000356 0.000000522 6 7 0.000000526 -0.000000376 0.000000218 7 7 0.000001205 -0.000000435 0.000000620 8 7 -0.000000119 0.000000013 -0.000000225 9 7 -0.000000476 -0.000002012 -0.000001138 10 6 0.000000817 -0.000000595 0.000000226 11 6 0.000000751 -0.000000116 0.000000659 12 6 0.000000491 0.000000224 0.000000361 13 6 -0.000000008 0.000000367 0.000000170 14 6 -0.000000144 0.000000559 0.000000115 15 6 -0.000000560 0.000000819 -0.000000086 16 6 -0.000000187 0.000000402 0.000000100 17 6 -0.000000145 0.000000160 0.000000020 18 6 -0.000000172 -0.000000087 -0.000000158 19 6 -0.000000348 -0.000001717 -0.000000893 20 6 -0.000000183 -0.000000555 -0.000000403 21 6 -0.000000134 -0.000000723 -0.000000328 22 6 -0.000000228 -0.000001107 -0.000000522 23 6 -0.000000274 -0.000001351 -0.000000738 24 6 -0.000000418 -0.000001104 -0.000000771 25 6 -0.000000415 -0.000000691 -0.000000606 26 6 0.000000018 0.000000553 0.000000210 27 6 -0.000000130 0.000000411 0.000000069 28 6 -0.000000191 0.000000667 0.000000104 29 6 0.000000006 0.000000966 0.000000360 30 6 0.000000136 0.000001114 0.000000569 31 6 0.000000114 0.000000937 0.000000451 32 1 0.000000836 -0.000001016 0.000000242 33 1 0.000000774 0.000000283 0.000000627 34 1 -0.000000146 -0.000000131 -0.000000114 35 1 -0.000000001 0.000000881 0.000000318 36 1 -0.000000046 0.000000117 -0.000000000 37 1 0.000000043 -0.000000610 -0.000000188 38 1 -0.000000086 -0.000001270 -0.000000523 39 1 -0.000000559 -0.000001267 -0.000000925 40 1 -0.000000448 -0.000000585 -0.000000562 41 1 -0.000000251 0.000000154 -0.000000114 42 1 -0.000000041 0.000001144 0.000000408 43 1 0.000000249 0.000001395 0.000000712 44 1 0.000000574 0.000000430 0.000000610 45 1 0.000000456 0.000000004 0.000000317 46 1 -0.000000650 0.000000531 -0.000000287 47 1 -0.000000650 0.000000971 -0.000000127 48 1 -0.000000553 0.000000965 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000039 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -6.37D-12 DEPred=-1.29D-11 R= 4.92D-01 Trust test= 4.92D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.75944483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-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 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.245805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976549 6.695306 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036208 4 8 0 1.081047 8.426431 4.479427 5 7 0 1.111864 11.203953 5.090588 6 7 0 2.122267 10.931486 5.941121 7 7 0 2.691582 12.622672 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765485 4.212475 11.970505 10 6 0 3.042668 11.807022 5.579365 11 6 0 1.468317 12.209215 4.271950 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366041 7.118865 3.456111 16 6 0 -1.475982 7.894156 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980419 4.692549 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115382 6.360369 10.059261 22 6 0 0.815461 5.786743 10.908716 23 6 0 2.015189 5.282249 10.387341 24 6 0 2.268726 5.360300 9.011660 25 6 0 1.328102 5.933288 8.170920 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782587 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999945 11.861943 6.080472 33 1 0 0.813918 12.605639 3.508063 34 1 0 0.898236 7.980068 5.329392 35 1 0 -2.211526 8.977202 4.142405 36 1 0 -2.733960 7.069974 8.957254 37 1 0 -1.029283 6.767044 10.479597 38 1 0 0.623736 5.734222 11.974961 39 1 0 3.197139 4.969699 8.608948 40 1 0 1.518980 5.987426 7.104995 41 1 0 1.958256 8.675598 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084455 4.839069 45 1 0 -0.251449 10.109603 6.148625 46 1 0 -0.485090 6.498893 3.638100 47 1 0 -2.260447 6.516998 3.635714 48 1 0 -1.365592 7.427198 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441311 3.879327 5.595377 2.844134 0.000000 6 N 5.930892 5.179779 6.186014 3.081556 1.348539 7 N 7.626730 5.320063 5.638804 4.495294 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683479 13.136324 9.004437 10.161482 10 C 7.211361 5.838238 6.160419 4.060322 2.081009 11 C 6.590738 4.012944 5.245915 3.808212 1.344537 12 C 4.083926 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333739 9.519742 4.973230 5.919596 18 C 2.540648 6.346718 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237233 7.970462 9.162636 20 C 3.979691 7.629876 9.467409 4.744953 6.048052 21 C 4.695275 8.721847 10.824957 6.069151 7.046569 22 C 6.069271 9.946353 11.620308 6.955159 7.955163 23 C 6.759254 10.210653 11.199098 6.757362 7.996134 24 C 6.292594 9.301353 9.893365 5.599364 7.131719 25 C 4.977815 7.982398 8.956726 4.461381 6.108610 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945754 5.143245 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998598 6.913359 6.802475 4.783937 3.123112 33 H 6.772246 3.405412 5.056428 4.298917 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036985 6.843336 37 H 4.419135 8.734511 11.356822 6.573362 7.301512 38 H 6.765952 10.809633 12.669879 7.977478 8.806294 39 H 7.118199 9.739978 9.730036 5.786171 7.456081 40 H 4.921981 7.361028 7.945243 3.610282 5.606757 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146951 2.310669 6.149661 3.359328 2.072149 45 H 3.494186 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648765 5.471438 2.622217 5.176638 47 H 3.462234 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430437 0.000000 9 N 9.175988 11.265172 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952200 0.000000 11 C 2.201448 1.321481 5.662886 11.335457 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734078 6.925269 3.169197 10.357343 6.776706 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028740 8.035904 2.305422 7.756031 7.344522 18 C 5.241275 7.365346 1.377538 6.858448 6.547145 19 C 8.243378 10.390224 6.482229 1.162473 9.104472 20 C 5.629714 7.866676 2.461138 5.389761 6.853435 21 C 6.546851 8.798546 3.730687 4.829848 7.727146 22 C 7.270015 9.520762 4.875022 3.508328 8.343032 23 C 7.189869 9.401004 5.085714 2.591209 8.169762 24 C 6.363001 8.532322 4.248310 3.508925 7.344376 25 C 5.530343 7.726338 2.867733 4.831033 6.645047 26 C 4.018422 4.363596 4.421631 11.335523 4.647809 27 C 4.390760 4.473063 5.177743 11.501337 4.770331 28 C 5.474870 5.047112 6.527005 12.814542 5.615803 29 C 6.166532 5.501613 7.202098 13.905511 6.288496 30 C 5.908078 5.408626 6.683597 13.778470 6.195520 31 C 4.902793 4.859097 5.358745 12.559739 5.424622 32 H 2.100200 2.150279 6.356475 9.657216 1.081898 33 H 3.230222 2.148906 6.155652 12.278839 3.145697 34 H 3.253204 5.037127 1.906144 8.155995 4.393934 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898643 8.925606 3.349417 7.712831 8.198732 37 H 6.919003 9.124570 4.072017 5.633688 8.123696 38 H 8.103356 10.335003 5.833623 3.490891 9.145151 39 H 6.619332 8.676077 4.888205 3.492345 7.480055 40 H 5.114908 7.205149 2.520741 5.645390 6.206196 41 H 4.182242 4.544542 4.920420 10.692759 4.576314 42 H 7.113811 6.226984 8.275437 14.906967 7.113153 43 H 6.704944 6.078256 7.445182 14.691913 6.964380 44 H 3.259527 3.955648 4.080148 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209026 3.749200 46 H 5.634723 6.959091 2.985594 9.629334 6.662569 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076988 6.932216 4.175833 11.318496 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206920 4.782689 4.811653 3.912250 4.669285 18 C 6.669242 4.379710 4.263927 3.667474 4.342975 19 C 10.374115 8.959118 8.918850 8.913629 9.256479 20 C 7.385876 5.359528 5.276054 4.929758 5.473959 21 C 8.379145 6.405340 6.522890 6.142228 6.763213 22 C 9.258565 7.483813 7.588483 7.339789 7.878757 23 C 9.256345 7.670942 7.620078 7.537318 7.927661 24 C 8.367386 6.824722 6.587910 6.593402 6.867911 25 C 7.389783 5.626420 5.332745 5.231839 5.558185 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723693 3.582587 2.532686 3.619728 3.661339 28 C 4.385123 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585255 4.860600 5.904203 34 H 4.396460 2.661601 1.921875 2.470295 3.062320 35 H 4.899381 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948540 5.668877 37 H 8.624970 6.561796 6.816876 6.309137 7.040350 38 H 10.098279 8.346835 8.551346 8.271067 8.857045 39 H 8.614463 7.279906 6.928130 7.069157 7.210634 40 H 6.836619 5.136304 4.614069 4.607216 4.787259 41 H 4.017969 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997299 5.073673 4.697669 5.095515 5.347455 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512409 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538873 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767800 7.946077 7.060190 8.903323 7.156330 33 H 5.721309 7.616526 7.214024 11.287437 8.078927 34 H 2.423585 4.171093 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915459 10.609269 43 H 6.515007 8.776603 8.662072 13.615028 9.866119 44 H 3.376883 5.133315 5.001522 9.872621 6.121881 45 H 2.554099 3.920881 3.531989 8.118964 4.475603 46 H 2.763860 4.791778 4.182565 8.565567 5.078200 47 H 2.689352 4.480405 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912749 6.702726 27 C 8.693428 9.600047 9.352071 8.129129 7.045208 28 C 10.076189 10.982959 10.710593 9.465828 8.406497 29 C 10.839131 11.845549 11.699427 10.509321 9.368641 30 C 10.323083 11.429519 11.446309 10.350873 9.121087 31 C 8.969718 10.100058 10.178342 9.135321 7.873670 32 H 7.939395 8.388142 8.110533 7.338961 6.830642 33 H 9.098637 10.063151 10.119266 9.214173 8.156402 34 H 5.101225 5.995529 5.840261 4.722343 3.528225 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244301 9.036267 8.657041 7.382031 6.399434 42 H 11.916424 12.911794 12.736758 11.526077 10.407393 43 H 11.054631 12.213270 12.313020 11.263438 10.001014 44 H 7.088712 8.245801 8.555165 7.777014 6.541162 45 H 5.419256 6.517965 6.812320 6.091316 4.901659 46 H 6.433286 7.420272 7.299580 6.144513 4.914675 47 H 6.774053 7.930387 8.086417 7.124055 5.812616 48 H 7.826014 8.928281 8.927714 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617320 5.600743 6.418599 7.181789 7.195466 33 H 3.147770 3.670811 4.079408 4.070079 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024513 9.210504 37 H 8.335491 9.140099 10.509889 11.159210 10.518708 38 H 10.049682 10.625034 12.010156 12.843367 12.381229 39 H 8.134249 8.165526 9.447836 10.583797 10.567409 40 H 5.881472 6.107343 7.446174 8.457387 8.301852 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651474 4.732552 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187452 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462597 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025304 4.971948 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751247 8.539597 5.213684 5.205115 37 H 9.141926 8.402584 9.278408 5.631284 6.814872 38 H 11.035705 9.148375 10.906004 7.020168 8.938935 39 H 9.429356 7.385169 9.487168 5.010265 8.078597 40 H 7.113849 6.458699 7.565433 2.740202 5.624266 41 H 3.368889 5.262733 4.234559 3.170632 4.520337 42 H 3.389604 7.961774 4.837055 6.929716 6.060441 43 H 2.135748 7.984900 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246110 7.405608 6.244733 2.639685 3.062175 47 H 4.424435 8.587071 6.821991 3.871227 2.512316 48 H 3.062600 7.870496 5.725135 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801832 10.083020 7.316491 5.416430 42 H 11.087517 12.242341 13.914914 11.559035 9.475981 43 H 9.723341 11.167064 13.133750 11.532194 9.223516 44 H 6.023990 7.103752 9.055158 8.290384 6.096559 45 H 4.826034 5.525852 7.338672 6.660672 4.587091 46 H 5.803184 6.868342 8.444967 6.372328 4.036986 47 H 5.371107 6.958234 8.858572 7.544033 5.157560 48 H 6.700434 8.105759 9.917398 8.081611 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393288 6.056407 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615836701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3291 3008. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000116 0.000000628 0.000000147 2 9 0.000000290 0.000001073 0.000000645 3 9 -0.000000325 0.000000507 -0.000000031 4 8 -0.000000169 0.000000022 -0.000000078 5 7 0.000000736 0.000000097 0.000000319 6 7 0.000000735 -0.000000671 0.000000313 7 7 0.000000647 -0.000000389 0.000000440 8 7 -0.000000266 0.000000023 -0.000000044 9 7 -0.000000425 -0.000002038 -0.000001081 10 6 0.000000816 -0.000000774 0.000000464 11 6 0.000000819 -0.000000009 0.000000475 12 6 0.000000380 0.000000125 0.000000421 13 6 0.000000088 0.000000286 0.000000146 14 6 -0.000000144 0.000000672 0.000000133 15 6 -0.000000503 0.000000743 -0.000000107 16 6 -0.000000014 0.000000344 0.000000019 17 6 0.000000016 0.000000129 -0.000000001 18 6 -0.000000124 -0.000000163 -0.000000169 19 6 -0.000000434 -0.000001701 -0.000000988 20 6 -0.000000237 -0.000000517 -0.000000314 21 6 -0.000000067 -0.000000734 -0.000000378 22 6 -0.000000095 -0.000001116 -0.000000567 23 6 -0.000000395 -0.000001267 -0.000000763 24 6 -0.000000468 -0.000001137 -0.000000745 25 6 -0.000000347 -0.000000783 -0.000000524 26 6 0.000000019 0.000000574 0.000000252 27 6 -0.000000144 0.000000441 0.000000050 28 6 -0.000000120 0.000000606 0.000000156 29 6 -0.000000047 0.000001005 0.000000360 30 6 0.000000142 0.000001133 0.000000493 31 6 0.000000199 0.000000885 0.000000479 32 1 0.000000916 -0.000001006 0.000000288 33 1 0.000000858 0.000000195 0.000000764 34 1 -0.000000146 -0.000000095 -0.000000188 35 1 -0.000000026 0.000000849 0.000000323 36 1 -0.000000011 0.000000113 0.000000045 37 1 0.000000035 -0.000000553 -0.000000196 38 1 -0.000000062 -0.000001248 -0.000000546 39 1 -0.000000593 -0.000001283 -0.000000906 40 1 -0.000000487 -0.000000594 -0.000000584 41 1 -0.000000242 0.000000157 -0.000000137 42 1 -0.000000036 0.000001140 0.000000407 43 1 0.000000248 0.000001393 0.000000723 44 1 0.000000563 0.000000423 0.000000557 45 1 0.000000450 0.000000031 0.000000369 46 1 -0.000000684 0.000000535 -0.000000297 47 1 -0.000000676 0.000000967 -0.000000118 48 1 -0.000000556 0.000000981 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000038 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= 1.41D-11 DEPred=-1.25D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.51996785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 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0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.125158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976552 6.695305 2 9 0 -1.994933 10.815061 2.800228 3 9 0 2.386829 9.360412 -0.036204 4 8 0 1.081052 8.426430 4.479427 5 7 0 1.111856 11.203958 5.090588 6 7 0 2.122271 10.931489 5.941105 7 7 0 2.691553 12.622701 4.553001 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765475 4.212459 11.970506 10 6 0 3.042659 11.807040 5.579353 11 6 0 1.468289 12.209235 4.271960 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342777 4.378975 15 6 0 -1.366029 7.118857 3.456109 16 6 0 -1.475978 7.894149 5.808420 17 6 0 -2.183957 7.277348 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980412 4.692536 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115363 6.360408 10.059266 22 6 0 0.815477 5.786779 10.908721 23 6 0 2.015184 5.282240 10.387341 24 6 0 2.268704 5.360250 9.011655 25 6 0 1.328082 5.933242 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299775 9.720094 0.665690 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782582 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999940 11.861964 6.080451 33 1 0 0.813878 12.605664 3.508086 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733954 7.069981 8.957256 37 1 0 -1.029247 6.767120 10.479604 38 1 0 0.623767 5.734290 11.974971 39 1 0 3.197100 4.969615 8.608939 40 1 0 1.518946 5.987350 7.104985 41 1 0 1.958264 8.675604 2.423280 42 1 0 0.459449 10.823635 -0.974776 43 1 0 -1.569419 11.481994 0.371146 44 1 0 -0.941496 11.084444 4.839074 45 1 0 -0.251446 10.109595 6.148627 46 1 0 -0.485079 6.498887 3.638101 47 1 0 -2.260436 6.516989 3.635707 48 1 0 -1.365577 7.427190 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441302 3.879320 5.595374 2.844139 0.000000 6 N 5.930893 5.179772 6.185992 3.081552 1.348539 7 N 7.626720 5.320049 5.638811 4.495311 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683480 13.136330 9.004440 10.161498 10 C 7.211358 5.838226 6.160405 4.060328 2.081009 11 C 6.590724 4.012932 5.245930 3.808229 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957217 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770317 4.068561 5.337433 19 C 8.183196 11.567644 12.237239 7.970466 9.162650 20 C 3.979691 7.629874 9.467412 4.744954 6.048056 21 C 4.695276 8.721832 10.824948 6.069139 7.046545 22 C 6.069271 9.946341 11.620301 6.955149 7.955146 23 C 6.759253 10.210653 11.199102 6.757364 7.996145 24 C 6.292592 9.301365 9.893381 5.599380 7.131758 25 C 4.977813 7.982410 8.956742 4.461400 6.108650 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998600 6.913347 6.802452 4.783940 3.123112 33 H 6.772224 3.405398 5.056464 4.298940 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239777 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419137 8.734483 11.356802 6.573339 7.301462 38 H 6.765954 10.809614 12.669865 7.977462 8.806261 39 H 7.118197 9.739999 9.730063 5.786199 7.456143 40 H 4.921977 7.361051 7.945272 3.610320 5.606827 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435040 44 H 4.146932 2.310669 6.149665 3.359328 2.072148 45 H 3.494177 3.840470 6.765642 2.719342 2.043445 46 H 4.204452 4.648769 5.471444 2.622216 5.176641 47 H 3.462244 4.386564 6.570012 3.939970 5.954553 48 H 4.608827 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176010 11.265206 7.627345 0.000000 10 C 1.320821 1.357195 5.735719 9.952234 0.000000 11 C 2.201448 1.321481 5.662895 11.335480 2.085588 12 C 2.431634 3.599816 3.369515 10.035492 3.470106 13 C 3.293712 4.409000 2.965450 10.001893 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169194 10.357339 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028744 8.035899 2.305422 7.756029 7.344524 18 C 5.241283 7.365352 1.377538 6.858447 6.547155 19 C 8.243399 10.390255 6.482229 1.162473 9.104504 20 C 5.629726 7.866689 2.461138 5.389760 6.853452 21 C 6.546834 8.798525 3.730683 4.829848 7.727129 22 C 7.270004 9.520749 4.875019 3.508327 8.343024 23 C 7.189888 9.401030 5.085713 2.591209 8.169790 24 C 6.363051 8.532385 4.248312 3.508925 7.344440 25 C 5.530394 7.726397 2.867737 4.831033 6.645108 26 C 4.018409 4.363597 4.421631 11.335526 4.647800 27 C 4.390743 4.473070 5.177745 11.501342 4.770321 28 C 5.474851 5.047114 6.527006 12.814547 5.615788 29 C 6.166514 5.501607 7.202099 13.905516 6.288479 30 C 5.908063 5.408615 6.683597 13.778473 6.195504 31 C 4.902781 4.859088 5.358745 12.559741 5.424609 32 H 2.100201 2.150279 6.356491 9.657259 1.081898 33 H 3.230222 2.148906 6.155658 12.278859 3.145697 34 H 3.253207 5.037146 1.906146 8.155997 4.393946 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898647 8.925597 3.349417 7.712827 8.198732 37 H 6.918959 9.124517 4.072010 5.633688 8.123649 38 H 8.103328 10.334969 5.833619 3.490891 9.145122 39 H 6.619406 8.676171 4.888210 3.492344 7.480149 40 H 5.114990 7.205242 2.520748 5.645390 6.206291 41 H 4.182226 4.544557 4.920422 10.692765 4.576309 42 H 7.113791 6.226977 8.275438 14.906972 7.113134 43 H 6.704929 6.078240 7.445182 14.691916 6.964362 44 H 3.259530 3.955644 4.080143 10.965267 4.116266 45 H 2.520537 4.186044 2.760346 9.209025 3.749202 46 H 5.634719 6.959104 2.985590 9.629327 6.662574 47 H 6.634063 7.914754 3.468623 10.539988 7.738554 48 H 6.076980 6.932220 4.175830 11.318490 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669243 4.379704 4.263926 3.667474 4.342976 19 C 10.374136 8.959119 8.918852 8.913628 9.256475 20 C 7.385883 5.359524 5.276054 4.929758 5.473958 21 C 8.379119 6.405314 6.522876 6.142224 6.763216 22 C 9.258548 7.483792 7.588472 7.339785 7.878759 23 C 9.256362 7.670942 7.620079 7.537317 7.927658 24 C 8.367435 6.824743 6.587924 6.593405 6.867902 25 C 7.389830 5.626443 5.332760 5.231843 5.558176 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661341 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396477 2.661602 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624914 6.561750 6.816850 6.309128 7.040357 38 H 10.098243 8.346802 8.551328 8.271062 8.857050 39 H 8.614539 7.279943 6.928154 7.069163 7.210621 40 H 6.836699 5.136350 4.614101 4.607223 4.787243 41 H 4.017990 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719735 9.088214 31 C 4.527861 6.852907 6.606898 11.480081 7.760466 32 H 6.767809 7.946084 7.060205 8.903363 7.156352 33 H 5.721306 7.616509 7.214020 11.287455 8.078930 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776599 8.662070 13.615030 9.866118 44 H 3.376874 5.133297 5.001511 9.872620 6.121872 45 H 2.554099 3.920870 3.531981 8.118962 4.475597 46 H 2.763860 4.791781 4.182565 8.565561 5.078198 47 H 2.689353 4.480413 4.393032 9.430159 5.579018 48 H 3.434340 5.703709 5.399250 10.233839 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070254 9.022088 7.912764 6.702742 27 C 8.693417 9.600038 9.352074 8.129145 7.045224 28 C 10.076179 10.982951 10.710596 9.465844 8.406512 29 C 10.839119 11.845540 11.699430 10.509336 9.368656 30 C 10.323070 11.429509 11.446311 10.350887 9.121101 31 C 8.969704 10.100046 10.178342 9.135334 7.873684 32 H 7.939383 8.388139 8.110569 7.339034 6.830710 33 H 9.098608 10.063130 10.119280 9.214217 8.156445 34 H 5.101215 5.995521 5.840263 4.722357 3.528243 35 H 6.800790 8.069979 8.397440 7.540844 6.166309 36 H 2.928300 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657045 7.382048 6.399452 42 H 11.916412 12.911785 12.736761 11.526091 10.407407 43 H 11.054618 12.213258 12.313021 11.263450 10.001027 44 H 7.088682 8.245776 8.555161 7.777030 6.541179 45 H 5.419226 6.517941 6.812317 6.091334 4.901681 46 H 6.433290 7.420274 7.299575 6.144501 4.914663 47 H 6.774065 7.930396 8.086414 7.124041 5.812601 48 H 7.826016 8.928281 8.927710 7.816112 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418578 7.181765 7.195446 33 H 3.147788 3.670842 4.079439 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210500 37 H 8.335466 9.140077 10.509867 11.159187 10.518683 38 H 10.049665 10.625018 12.010140 12.843350 12.381211 39 H 8.134274 8.165553 9.447863 10.583822 10.567433 40 H 5.881502 6.107374 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221129 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187452 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025314 4.971966 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751253 8.539576 5.213683 5.205115 37 H 9.141900 8.402541 9.278349 5.631264 6.814862 38 H 11.035687 9.148350 10.905965 7.020155 8.938929 39 H 9.429379 7.385275 9.487238 5.010289 8.078604 40 H 7.113875 6.458800 7.565506 2.740240 5.624274 41 H 3.368889 5.262721 4.234594 3.170632 4.520337 42 H 3.389604 7.961748 4.837075 6.929716 6.060440 43 H 2.135748 7.984879 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246115 7.405611 6.244751 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871225 2.512315 48 H 3.062604 7.870490 5.725148 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801812 10.083007 7.316519 5.416463 42 H 11.087516 12.242318 13.914898 11.559061 9.476008 43 H 9.723336 11.167038 13.133732 11.532216 9.223540 44 H 6.023972 7.103700 9.055121 8.290416 6.096597 45 H 4.826023 5.525801 7.338636 6.660705 4.587135 46 H 5.803189 6.868350 8.444972 6.372311 4.036963 47 H 5.371117 6.958255 8.858587 7.544011 5.157532 48 H 6.700440 8.105763 9.917401 8.081600 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393295 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613264803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2841 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000065 0.000000542 0.000000268 2 9 0.000000332 0.000001040 0.000000628 3 9 -0.000000294 0.000000491 -0.000000048 4 8 -0.000000065 -0.000000034 -0.000000098 5 7 0.000000517 -0.000000338 0.000000511 6 7 0.000000536 -0.000000386 0.000000224 7 7 0.000001186 -0.000000433 0.000000613 8 7 -0.000000121 0.000000012 -0.000000220 9 7 -0.000000473 -0.000002014 -0.000001135 10 6 0.000000818 -0.000000597 0.000000230 11 6 0.000000763 -0.000000113 0.000000656 12 6 0.000000485 0.000000218 0.000000363 13 6 -0.000000004 0.000000365 0.000000168 14 6 -0.000000144 0.000000561 0.000000116 15 6 -0.000000558 0.000000817 -0.000000087 16 6 -0.000000191 0.000000405 0.000000092 17 6 -0.000000138 0.000000159 0.000000021 18 6 -0.000000172 -0.000000091 -0.000000151 19 6 -0.000000347 -0.000001718 -0.000000894 20 6 -0.000000184 -0.000000553 -0.000000400 21 6 -0.000000131 -0.000000723 -0.000000332 22 6 -0.000000230 -0.000001103 -0.000000522 23 6 -0.000000279 -0.000001348 -0.000000736 24 6 -0.000000419 -0.000001104 -0.000000777 25 6 -0.000000417 -0.000000692 -0.000000604 26 6 0.000000020 0.000000551 0.000000212 27 6 -0.000000134 0.000000413 0.000000071 28 6 -0.000000190 0.000000666 0.000000105 29 6 0.000000005 0.000000966 0.000000360 30 6 0.000000136 0.000001115 0.000000566 31 6 0.000000119 0.000000934 0.000000453 32 1 0.000000837 -0.000001015 0.000000243 33 1 0.000000778 0.000000279 0.000000635 34 1 -0.000000144 -0.000000130 -0.000000118 35 1 -0.000000001 0.000000880 0.000000319 36 1 -0.000000045 0.000000117 0.000000001 37 1 0.000000044 -0.000000608 -0.000000189 38 1 -0.000000085 -0.000001269 -0.000000524 39 1 -0.000000559 -0.000001269 -0.000000925 40 1 -0.000000449 -0.000000586 -0.000000563 41 1 -0.000000250 0.000000154 -0.000000114 42 1 -0.000000041 0.000001144 0.000000408 43 1 0.000000249 0.000001396 0.000000712 44 1 0.000000575 0.000000430 0.000000610 45 1 0.000000455 0.000000005 0.000000320 46 1 -0.000000652 0.000000532 -0.000000288 47 1 -0.000000651 0.000000970 -0.000000127 48 1 -0.000000553 0.000000966 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000037 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= 3.18D-12 DEPred=-1.13D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.33940975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -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 0.000025 0.000004 NO Predicted change in Energy=-1.047849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976549 6.695306 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111864 11.203953 5.090588 6 7 0 2.122268 10.931486 5.941120 7 7 0 2.691581 12.622673 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765485 4.212474 11.970505 10 6 0 3.042668 11.807023 5.579364 11 6 0 1.468316 12.209216 4.271950 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342783 4.378979 15 6 0 -1.366040 7.118864 3.456111 16 6 0 -1.475982 7.894155 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031823 7.769172 19 6 0 2.980419 4.692549 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115381 6.360370 10.059261 22 6 0 0.815462 5.786745 10.908716 23 6 0 2.015189 5.282249 10.387341 24 6 0 2.268725 5.360298 9.011660 25 6 0 1.328101 5.933286 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999945 11.861944 6.080471 33 1 0 0.813916 12.605640 3.508064 34 1 0 0.898236 7.980067 5.329392 35 1 0 -2.211526 8.977201 4.142405 36 1 0 -2.733959 7.069974 8.957254 37 1 0 -1.029282 6.767047 10.479597 38 1 0 0.623737 5.734224 11.974962 39 1 0 3.197137 4.969696 8.608947 40 1 0 1.518979 5.987424 7.104995 41 1 0 1.958256 8.675598 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084454 4.839069 45 1 0 -0.251449 10.109602 6.148625 46 1 0 -0.485090 6.498893 3.638100 47 1 0 -2.260447 6.516998 3.635713 48 1 0 -1.365591 7.427197 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441311 3.879327 5.595377 2.844134 0.000000 6 N 5.930892 5.179779 6.186013 3.081556 1.348539 7 N 7.626730 5.320062 5.638804 4.495295 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683479 13.136325 9.004437 10.161483 10 C 7.211361 5.838237 6.160418 4.060323 2.081009 11 C 6.590738 4.012944 5.245916 3.808213 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919596 18 C 2.540648 6.346718 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237233 7.970463 9.162636 20 C 3.979691 7.629876 9.467409 4.744953 6.048052 21 C 4.695275 8.721846 10.824957 6.069151 7.046569 22 C 6.069271 9.946352 11.620307 6.955159 7.955162 23 C 6.759254 10.210653 11.199098 6.757362 7.996134 24 C 6.292594 9.301354 9.893365 5.599364 7.131720 25 C 4.977815 7.982398 8.956727 4.461382 6.108611 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998598 6.913358 6.802474 4.783937 3.123112 33 H 6.772245 3.405412 5.056429 4.298918 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843336 37 H 4.419135 8.734510 11.356821 6.573362 7.301510 38 H 6.765952 10.809632 12.669878 7.977478 8.806293 39 H 7.118199 9.739979 9.730037 5.786172 7.456083 40 H 4.921981 7.361028 7.945244 3.610283 5.606760 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146950 2.310669 6.149661 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648765 5.471438 2.622217 5.176638 47 H 3.462234 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175989 11.265174 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952202 0.000000 11 C 2.201448 1.321481 5.662886 11.335458 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925269 3.169197 10.357343 6.776706 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035904 2.305422 7.756031 7.344522 18 C 5.241275 7.365347 1.377538 6.858448 6.547146 19 C 8.243379 10.390225 6.482230 1.162473 9.104473 20 C 5.629714 7.866677 2.461138 5.389761 6.853436 21 C 6.546851 8.798546 3.730687 4.829849 7.727145 22 C 7.270015 9.520761 4.875022 3.508328 8.343032 23 C 7.189870 9.401005 5.085714 2.591209 8.169763 24 C 6.363002 8.532325 4.248310 3.508925 7.344379 25 C 5.530345 7.726340 2.867733 4.831033 6.645050 26 C 4.018422 4.363596 4.421631 11.335523 4.647808 27 C 4.390759 4.473063 5.177743 11.501338 4.770331 28 C 5.474869 5.047112 6.527005 12.814542 5.615802 29 C 6.166532 5.501613 7.202098 13.905512 6.288495 30 C 5.908078 5.408625 6.683597 13.778470 6.195520 31 C 4.902792 4.859097 5.358745 12.559739 5.424621 32 H 2.100200 2.150279 6.356475 9.657218 1.081898 33 H 3.230222 2.148906 6.155652 12.278840 3.145697 34 H 3.253204 5.037128 1.906144 8.155995 4.393935 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898644 8.925606 3.349417 7.712831 8.198732 37 H 6.919002 9.124569 4.072017 5.633688 8.123695 38 H 8.103356 10.335002 5.833623 3.490891 9.145151 39 H 6.619335 8.676081 4.888206 3.492345 7.480058 40 H 5.114911 7.205152 2.520741 5.645390 6.206200 41 H 4.182241 4.544543 4.920420 10.692759 4.576314 42 H 7.113810 6.226984 8.275438 14.906967 7.113152 43 H 6.704943 6.078255 7.445182 14.691913 6.964379 44 H 3.259528 3.955648 4.080148 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209026 3.749200 46 H 5.634723 6.959092 2.985594 9.629334 6.662569 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076988 6.932216 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669242 4.379710 4.263927 3.667474 4.342976 19 C 10.374116 8.959118 8.918850 8.913629 9.256479 20 C 7.385876 5.359527 5.276054 4.929758 5.473959 21 C 8.379144 6.405340 6.522890 6.142228 6.763213 22 C 9.258564 7.483812 7.588482 7.339788 7.878757 23 C 9.256346 7.670942 7.620078 7.537318 7.927661 24 C 8.367387 6.824722 6.587911 6.593402 6.867911 25 C 7.389784 5.626420 5.332745 5.231839 5.558185 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904204 34 H 4.396461 2.661601 1.921875 2.470296 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948540 5.668877 37 H 8.624968 6.561795 6.816875 6.309136 7.040350 38 H 10.098278 8.346834 8.551345 8.271067 8.857046 39 H 8.614465 7.279907 6.928130 7.069157 7.210633 40 H 6.836622 5.136306 4.614070 4.607216 4.787258 41 H 4.017970 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983915 8.545678 12.898013 9.538873 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767801 7.946077 7.060191 8.903324 7.156331 33 H 5.721309 7.616525 7.214024 11.287438 8.078927 34 H 2.423585 4.171093 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776603 8.662072 13.615028 9.866119 44 H 3.376882 5.133314 5.001522 9.872621 6.121881 45 H 2.554099 3.920880 3.531988 8.118963 4.475602 46 H 2.763860 4.791778 4.182565 8.565567 5.078200 47 H 2.689352 4.480405 4.393029 9.430164 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912750 6.702727 27 C 8.693428 9.600047 9.352071 8.129130 7.045208 28 C 10.076189 10.982959 10.710593 9.465829 8.406497 29 C 10.839130 11.845549 11.699427 10.509322 9.368641 30 C 10.323083 11.429519 11.446309 10.350874 9.121088 31 C 8.969717 10.100057 10.178342 9.135322 7.873671 32 H 7.939395 8.388142 8.110535 7.338964 6.830645 33 H 9.098636 10.063150 10.119267 9.214175 8.156404 34 H 5.101225 5.995529 5.840261 4.722343 3.528226 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657041 7.382031 6.399435 42 H 11.916423 12.911793 12.736758 11.526077 10.407393 43 H 11.054631 12.213269 12.313020 11.263438 10.001015 44 H 7.088711 8.245800 8.555165 7.777014 6.541162 45 H 5.419255 6.517965 6.812320 6.091316 4.901660 46 H 6.433287 7.420272 7.299580 6.144513 4.914675 47 H 6.774054 7.930388 8.086417 7.124055 5.812615 48 H 7.826014 8.928281 8.927714 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181788 7.195465 33 H 3.147771 3.670812 4.079410 4.070080 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024513 9.210504 37 H 8.335490 9.140098 10.509888 11.159210 10.518708 38 H 10.049682 10.625033 12.010155 12.843366 12.381229 39 H 8.134250 8.165527 9.447837 10.583797 10.567410 40 H 5.881473 6.107344 7.446175 8.457388 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187452 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025304 4.971949 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751247 8.539596 5.213684 5.205115 37 H 9.141925 8.402583 9.278406 5.631283 6.814872 38 H 11.035705 9.148374 10.906002 7.020168 8.938935 39 H 9.429357 7.385173 9.487170 5.010266 8.078597 40 H 7.113850 6.458702 7.565436 2.740203 5.624266 41 H 3.368889 5.262732 4.234561 3.170632 4.520337 42 H 3.389604 7.961773 4.837056 6.929716 6.060441 43 H 2.135748 7.984899 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598880 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244733 2.639685 3.062175 47 H 4.424435 8.587071 6.821992 3.871227 2.512316 48 H 3.062600 7.870496 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801831 10.083020 7.316492 5.416431 42 H 11.087517 12.242340 13.914914 11.559036 9.475982 43 H 9.723341 11.167063 13.133750 11.532194 9.223517 44 H 6.023990 7.103750 9.055157 8.290385 6.096560 45 H 4.826034 5.525850 7.338671 6.660673 4.587092 46 H 5.803184 6.868342 8.444967 6.372328 4.036985 47 H 5.371108 6.958235 8.858573 7.544033 5.157560 48 H 6.700434 8.105759 9.917398 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393288 6.056408 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615658354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2841 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2953 927. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000090 0.000000622 0.000000161 2 9 0.000000289 0.000001071 0.000000646 3 9 -0.000000325 0.000000508 -0.000000029 4 8 -0.000000146 0.000000017 -0.000000082 5 7 0.000000655 0.000000058 0.000000307 6 7 0.000000783 -0.000000694 0.000000356 7 7 0.000000667 -0.000000454 0.000000529 8 7 -0.000000229 0.000000006 -0.000000045 9 7 -0.000000481 -0.000002004 -0.000001132 10 6 0.000000831 -0.000000680 0.000000371 11 6 0.000000874 0.000000048 0.000000461 12 6 0.000000361 0.000000115 0.000000408 13 6 0.000000080 0.000000279 0.000000149 14 6 -0.000000146 0.000000662 0.000000137 15 6 -0.000000510 0.000000751 -0.000000104 16 6 -0.000000065 0.000000364 -0.000000002 17 6 0.000000013 0.000000132 -0.000000008 18 6 -0.000000131 -0.000000173 -0.000000119 19 6 -0.000000159 -0.000001867 -0.000000740 20 6 -0.000000228 -0.000000523 -0.000000307 21 6 -0.000000093 -0.000000703 -0.000000458 22 6 -0.000000270 -0.000001035 -0.000000503 23 6 -0.000000471 -0.000001225 -0.000000834 24 6 -0.000000442 -0.000001128 -0.000000940 25 6 -0.000000426 -0.000000746 -0.000000537 26 6 0.000000018 0.000000578 0.000000247 27 6 -0.000000131 0.000000437 0.000000039 28 6 -0.000000129 0.000000615 0.000000149 29 6 -0.000000042 0.000001000 0.000000368 30 6 0.000000150 0.000001129 0.000000491 31 6 0.000000184 0.000000897 0.000000472 32 1 0.000000888 -0.000001020 0.000000280 33 1 0.000000839 0.000000200 0.000000760 34 1 -0.000000153 -0.000000098 -0.000000181 35 1 -0.000000022 0.000000851 0.000000323 36 1 -0.000000004 0.000000118 0.000000031 37 1 0.000000065 -0.000000550 -0.000000190 38 1 -0.000000037 -0.000001246 -0.000000506 39 1 -0.000000563 -0.000001319 -0.000000898 40 1 -0.000000484 -0.000000614 -0.000000570 41 1 -0.000000242 0.000000156 -0.000000132 42 1 -0.000000037 0.000001141 0.000000410 43 1 0.000000248 0.000001392 0.000000724 44 1 0.000000566 0.000000424 0.000000559 45 1 0.000000453 0.000000027 0.000000383 46 1 -0.000000677 0.000000532 -0.000000296 47 1 -0.000000671 0.000000970 -0.000000119 48 1 -0.000000555 0.000000982 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000595 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 0.000000055 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -3.23D-11 DEPred=-1.05D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.40885167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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-1.07807 D48 -0.01194 0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 -0.00000 0.00000 -0.00000 -0.00000 -2.11155 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 0.00000 0.00000 1.00726 D55 3.10225 -0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13042 0.00000 0.00000 0.00000 0.00000 -1.13041 D58 0.96457 0.00000 0.00000 0.00000 0.00000 0.96458 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 -0.00000 0.00000 0.00000 0.00000 3.08694 D61 -1.10126 0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36322 -0.00000 0.00000 -0.00002 -0.00002 2.36320 D64 -0.80572 -0.00000 0.00000 -0.00001 -0.00001 -0.80573 D65 -1.77099 -0.00000 0.00000 -0.00002 -0.00002 -1.77101 D66 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0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.055094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976552 6.695303 2 9 0 -1.994933 10.815057 2.800227 3 9 0 2.386837 9.360422 -0.036200 4 8 0 1.081054 8.426428 4.479427 5 7 0 1.111850 11.203959 5.090589 6 7 0 2.122271 10.931488 5.941099 7 7 0 2.691536 12.622716 4.553007 8 7 0 -0.489683 7.380868 6.490435 9 7 0 3.765472 4.212453 11.970507 10 6 0 3.042652 11.807048 5.579350 11 6 0 1.468274 12.209246 4.271968 12 6 0 -0.110369 10.433904 5.116129 13 6 0 -0.055270 9.193676 4.184159 14 6 0 -1.352870 8.342771 4.378972 15 6 0 -1.366023 7.118852 3.456105 16 6 0 -1.475977 7.894144 5.808416 17 6 0 -2.183955 7.277349 8.050467 18 6 0 -0.864671 7.031821 7.769169 19 6 0 2.980409 4.692531 11.260194 20 6 0 0.122899 6.437259 8.679395 21 6 0 -0.115349 6.360437 10.059269 22 6 0 0.815491 5.786807 10.908725 23 6 0 2.015183 5.282237 10.387341 24 6 0 2.268688 5.360217 9.011650 25 6 0 1.328069 5.933210 8.170910 26 6 0 0.068885 9.646685 2.734786 27 6 0 1.185288 9.289565 1.978185 28 6 0 1.299780 9.720100 0.665692 29 6 0 0.335912 10.505884 0.054373 30 6 0 -0.782580 10.869139 0.796873 31 6 0 -0.895169 10.438611 2.108434 32 1 0 3.999935 11.861973 6.080444 33 1 0 0.813857 12.605677 3.508101 34 1 0 0.898242 7.980060 5.329390 35 1 0 -2.211521 8.977185 4.142396 36 1 0 -2.733951 7.069985 8.957256 37 1 0 -1.029220 6.767176 10.479609 38 1 0 0.623792 5.734342 11.974978 39 1 0 3.197074 4.969557 8.608932 40 1 0 1.518921 5.987296 7.104977 41 1 0 1.958269 8.675609 2.423282 42 1 0 0.459454 10.823642 -0.974773 43 1 0 -1.569417 11.481994 0.371148 44 1 0 -0.941501 11.084437 4.839077 45 1 0 -0.251446 10.109589 6.148629 46 1 0 -0.485072 6.498883 3.638100 47 1 0 -2.260429 6.516983 3.635702 48 1 0 -1.365568 7.427185 2.407761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916171 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441296 3.879317 5.595372 2.844142 0.000000 6 N 5.930891 5.179768 6.185980 3.081549 1.348539 7 N 7.626713 5.320043 5.638815 4.495320 2.190268 8 N 2.553706 5.260900 7.402025 2.757637 4.374986 9 N 9.342828 12.683480 13.136332 9.004441 10.161502 10 C 7.211355 5.838221 6.160396 4.060331 2.081009 11 C 6.590715 4.012927 5.245939 3.808239 1.344537 12 C 4.083908 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712560 3.806263 5.595068 2.957216 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333729 9.519743 4.973227 5.919584 18 C 2.540648 6.346712 8.770318 4.068560 5.337431 19 C 8.183196 11.567644 12.237240 7.970466 9.162654 20 C 3.979691 7.629872 9.467412 4.744954 6.048056 21 C 4.695276 8.721821 10.824940 6.069129 7.046524 22 C 6.069272 9.946331 11.620294 6.955141 7.955128 23 C 6.759252 10.210652 11.199103 6.757365 7.996148 24 C 6.292590 9.301372 9.893391 5.599390 7.131782 25 C 4.977811 7.982418 8.956753 4.461412 6.108675 26 C 5.260829 2.372493 3.623977 2.357390 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654771 28 C 7.588152 4.075574 1.343024 4.033113 4.670852 29 C 7.835307 3.614989 2.350868 4.945754 5.143235 30 C 6.922370 2.342254 3.607692 4.795954 4.704994 31 C 5.602065 1.352690 4.066142 3.684555 3.675205 32 H 7.998599 6.913342 6.802439 4.783941 3.123112 33 H 6.772212 3.405393 5.056483 4.298953 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239781 35 H 2.843509 2.286067 6.225145 3.355290 4.111251 36 H 2.447742 7.244358 10.599567 6.036982 6.843321 37 H 4.419138 8.734463 11.356787 6.573321 7.301422 38 H 6.765955 10.809599 12.669853 7.977449 8.806232 39 H 7.118195 9.740013 9.730081 5.786217 7.456183 40 H 4.921974 7.361068 7.945292 3.610347 5.606874 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112191 43 H 7.364051 2.554662 4.507654 5.765365 5.435036 44 H 4.146921 2.310669 6.149666 3.359328 2.072147 45 H 3.494171 3.840472 6.765641 2.719341 2.043446 46 H 4.204455 4.648771 5.471448 2.622216 5.176642 47 H 3.462251 4.386565 6.570014 3.939970 5.954553 48 H 4.608831 3.468113 4.877591 3.358012 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441956 6.430455 0.000000 9 N 9.176018 11.265219 7.627345 0.000000 10 C 1.320821 1.357194 5.735725 9.952247 0.000000 11 C 2.201448 1.321481 5.662899 11.335489 2.085588 12 C 2.431635 3.599816 3.369514 10.035492 3.470106 13 C 3.293709 4.409004 2.965450 10.001893 4.286420 14 C 4.606332 5.891132 2.475606 10.044319 5.723874 15 C 5.734072 6.925280 3.169193 10.357337 6.776708 16 C 4.710674 6.426789 1.304369 8.888138 5.981747 17 C 6.028743 8.035893 2.305422 7.756029 7.344522 18 C 5.241285 7.365353 1.377538 6.858447 6.547158 19 C 8.243407 10.390266 6.482229 1.162473 9.104516 20 C 5.629729 7.866693 2.461138 5.389760 6.853457 21 C 6.546814 8.798503 3.730680 4.829849 7.727109 22 C 7.269987 9.520732 4.875017 3.508328 8.343008 23 C 7.189894 9.401039 5.085713 2.591209 8.169800 24 C 6.363080 8.532420 4.248314 3.508925 7.344477 25 C 5.530424 7.726432 2.867739 4.831033 6.645145 26 C 4.018402 4.363598 4.421632 11.335527 4.647796 27 C 4.390733 4.473074 5.177745 11.501343 4.770316 28 C 5.474840 5.047116 6.527007 12.814548 5.615780 29 C 6.166504 5.501605 7.202099 13.905517 6.288469 30 C 5.908055 5.408610 6.683597 13.778474 6.195495 31 C 4.902774 4.859085 5.358745 12.559741 5.424603 32 H 2.100200 2.150279 6.356498 9.657276 1.081898 33 H 3.230222 2.148906 6.155661 12.278866 3.145697 34 H 3.253208 5.037155 1.906147 8.155998 4.393952 35 H 5.082951 6.123599 3.320579 10.941044 6.138346 36 H 6.898645 8.925589 3.349417 7.712825 8.198729 37 H 6.918921 9.124472 4.072005 5.633690 8.123607 38 H 8.103299 10.334936 5.833617 3.490891 9.145091 39 H 6.619453 8.676229 4.888213 3.492344 7.480207 40 H 5.115045 7.205302 2.520753 5.645391 6.206353 41 H 4.182216 4.544565 4.920423 10.692766 4.576305 42 H 7.113781 6.226974 8.275439 14.906973 7.113123 43 H 6.704922 6.078233 7.445182 14.691916 6.964353 44 H 3.259531 3.955641 4.080140 10.965265 4.116266 45 H 2.520540 4.186044 2.760345 9.209023 3.749204 46 H 5.634717 6.959112 2.985588 9.629325 6.662576 47 H 6.634062 7.914758 3.468623 10.539987 7.738555 48 H 6.076976 6.932223 4.175829 11.318488 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379728 1.552343 0.000000 14 C 4.787476 2.541662 1.563891 0.000000 15 C 5.883110 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206901 4.782671 4.811647 3.912250 4.669293 18 C 6.669241 4.379699 4.263924 3.667474 4.342977 19 C 10.374143 8.959119 8.918852 8.913628 9.256474 20 C 7.385883 5.359520 5.276052 4.929757 5.473958 21 C 8.379097 6.405294 6.522865 6.142220 6.763220 22 C 9.258530 7.483775 7.588462 7.339782 7.878761 23 C 9.256367 7.670940 7.620078 7.537316 7.927656 24 C 8.367463 6.824757 6.587933 6.593407 6.867897 25 C 7.389859 5.626458 5.332771 5.231845 5.558170 26 C 3.299687 2.514486 1.523586 2.534744 2.994862 27 C 3.723716 3.582587 2.532686 3.619729 3.661342 28 C 4.385141 4.722755 3.806953 4.766764 4.653966 29 C 4.687409 5.081901 4.350867 5.121836 5.093167 30 C 4.351841 4.392866 3.848359 4.420317 4.634283 31 C 3.660859 3.108402 2.562017 3.123681 3.613686 32 H 3.130573 4.456892 5.211564 6.628145 7.627441 33 H 1.081163 2.855966 3.585274 4.860606 5.904221 34 H 4.396486 2.661602 1.921875 2.470295 3.062315 35 H 4.899377 2.735878 2.167494 1.093495 2.153894 36 H 8.125430 5.740505 5.870933 4.948541 5.668887 37 H 8.624871 6.561715 6.816830 6.309121 7.040363 38 H 10.098212 8.346777 8.551314 8.271058 8.857055 39 H 8.614586 7.279968 6.928170 7.069167 7.210613 40 H 6.836751 5.136383 4.614123 4.607228 4.787232 41 H 4.018001 3.823910 2.724596 3.859941 3.813284 42 H 5.519593 6.129900 5.434732 6.172668 6.057270 43 H 4.997285 5.073673 4.697669 5.095515 5.347461 44 H 2.719158 1.091206 2.188447 2.810276 4.221219 45 H 3.299674 1.091393 2.176355 2.732482 4.175700 46 H 6.068410 4.220114 2.782952 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862937 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594640 2.534340 1.468779 4.227287 0.000000 21 C 4.719461 3.025746 2.501359 3.715892 1.402396 22 C 5.975352 4.403184 3.772242 2.451090 2.423361 23 C 6.322721 5.203288 4.267250 1.428736 2.798551 24 C 5.541120 4.942196 3.762441 2.451183 2.423804 25 C 4.158041 3.762383 2.485246 3.716610 1.401805 26 C 3.860726 6.240633 5.749266 10.281206 6.755865 27 C 4.868285 7.230035 6.544863 10.512415 7.360063 28 C 6.122626 8.522813 7.897536 11.846705 8.739653 29 C 6.573670 8.983913 8.545677 12.898018 9.538873 30 C 5.869154 8.214587 7.958936 12.719735 9.088213 31 C 4.527861 6.852905 6.606896 11.480081 7.760465 32 H 6.767812 7.946085 7.060210 8.903378 7.156360 33 H 5.721305 7.616498 7.214016 11.287461 8.078929 34 H 2.423585 4.171091 3.155875 7.093497 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215223 6.603766 2.939242 37 H 4.825939 2.737594 2.728295 4.581549 2.162636 38 H 6.862963 5.066172 4.646267 2.673935 3.406736 39 H 6.183324 5.881603 4.632052 2.674487 3.407296 40 H 3.779756 4.033544 2.685832 4.591099 2.151775 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638030 10.050809 9.622252 13.915464 10.609269 43 H 6.515005 8.776596 8.662068 13.615030 9.866117 44 H 3.376870 5.133286 5.001504 9.872617 6.121867 45 H 2.554097 3.920862 3.531976 8.118959 4.475591 46 H 2.763860 4.791784 4.182565 8.565558 5.078197 47 H 2.689355 4.480419 4.393035 9.430159 5.579019 48 H 3.434340 5.703712 5.399250 10.233837 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030032 9.070245 9.022088 7.912772 6.702751 27 C 8.693408 9.600031 9.352074 8.129155 7.045235 28 C 10.076170 10.982943 10.710596 9.465853 8.406523 29 C 10.839110 11.845532 11.699430 10.509345 9.368665 30 C 10.323060 11.429500 11.446310 10.350895 9.121110 31 C 8.969693 10.100037 10.178342 9.135342 7.873693 32 H 7.939365 8.388124 8.110582 7.339075 6.830750 33 H 9.098584 10.063112 10.119283 9.214244 8.156471 34 H 5.101206 5.995514 5.840263 4.722366 3.528254 35 H 6.800786 8.069976 8.397440 7.540847 6.166312 36 H 2.928304 4.248919 5.272140 5.287028 4.290758 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244283 9.036253 8.657046 7.382058 6.399463 42 H 11.916403 12.911777 12.736761 11.526100 10.407417 43 H 11.054607 12.213249 12.313020 11.263458 10.001035 44 H 7.088660 8.245757 8.555158 7.777041 6.541191 45 H 5.419203 6.517922 6.812313 6.091346 4.901696 46 H 6.433294 7.420277 7.299572 6.144494 4.914655 47 H 6.774075 7.930404 8.086414 7.124032 5.812591 48 H 7.826018 8.928283 8.927708 7.816107 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617302 5.600719 6.418566 7.181753 7.195435 33 H 3.147799 3.670859 4.079456 4.070111 3.593736 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294821 8.306287 9.593963 10.024510 9.210498 37 H 8.335448 9.140060 10.509851 11.159170 10.518665 38 H 10.049651 10.625006 12.010128 12.843337 12.381198 39 H 8.134290 8.165571 9.447880 10.583839 10.567449 40 H 5.881522 6.107396 7.446223 8.457433 8.301896 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985971 4.051053 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321371 3.651482 4.732562 5.438122 5.221132 47 H 4.004046 4.723085 5.635247 5.956361 5.402245 48 H 2.662852 3.187453 3.923818 4.232240 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462574 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025319 4.971976 0.000000 35 H 2.829408 7.117599 4.766676 3.474743 0.000000 36 H 7.850805 8.751253 8.539562 5.213682 5.205116 37 H 9.141880 8.402501 9.278305 5.631248 6.814855 38 H 11.035673 9.148319 10.905933 7.020143 8.938925 39 H 9.429395 7.385340 9.487283 5.010304 8.078609 40 H 7.113894 6.458865 7.565554 2.740266 5.624280 41 H 3.368889 5.262714 4.234614 3.170632 4.520337 42 H 3.389604 7.961734 4.837087 6.929716 6.060439 43 H 2.135748 7.984869 4.096722 6.552637 4.572601 44 H 2.806359 5.153964 2.677116 3.641733 2.557113 45 H 4.104365 4.598885 3.786517 2.554961 3.024765 46 H 4.246118 7.405611 6.244762 2.639679 3.062176 47 H 4.424438 8.587074 6.822002 3.871225 2.512314 48 H 3.062606 7.870487 5.725157 3.737167 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305506 0.000000 38 H 4.707975 2.456689 0.000000 39 H 6.301602 4.959075 4.305455 0.000000 40 H 4.763410 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801796 10.082995 7.316538 5.416486 42 H 11.087515 12.242301 13.914885 11.559077 9.476026 43 H 9.723334 11.167019 13.133718 11.532231 9.223557 44 H 6.023960 7.103663 9.055094 8.290438 6.096624 45 H 4.826014 5.525762 7.338608 6.660729 4.587167 46 H 5.803192 6.868357 8.444977 6.372300 4.036948 47 H 5.371124 6.958271 8.858600 7.543997 5.157512 48 H 6.700444 8.105767 9.917404 8.081593 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490535 6.393299 6.056416 4.762140 4.403922 47 H 4.891527 6.870339 5.982152 4.904010 4.822616 48 H 3.550591 5.129149 4.542117 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612541127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000039 0.000010 -0.000017 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3160 1671. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2430 611. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 0.000000534 0.000000285 2 9 0.000000361 0.000001024 0.000000617 3 9 -0.000000281 0.000000481 -0.000000056 4 8 -0.000000064 -0.000000033 -0.000000088 5 7 0.000000639 -0.000000335 0.000000561 6 7 0.000000407 -0.000000326 0.000000189 7 7 0.000001242 -0.000000369 0.000000514 8 7 -0.000000069 -0.000000009 -0.000000187 9 7 -0.000000440 -0.000002042 -0.000001106 10 6 0.000000798 -0.000000689 0.000000296 11 6 0.000000618 -0.000000201 0.000000674 12 6 0.000000557 0.000000268 0.000000344 13 6 -0.000000002 0.000000395 0.000000175 14 6 -0.000000142 0.000000497 0.000000091 15 6 -0.000000576 0.000000844 -0.000000086 16 6 -0.000000300 0.000000438 0.000000134 17 6 -0.000000132 0.000000171 0.000000016 18 6 -0.000000154 -0.000000074 -0.000000219 19 6 -0.000000512 -0.000001600 -0.000001038 20 6 -0.000000180 -0.000000547 -0.000000458 21 6 -0.000000096 -0.000000748 -0.000000269 22 6 -0.000000151 -0.000001150 -0.000000545 23 6 -0.000000235 -0.000001375 -0.000000735 24 6 -0.000000423 -0.000001104 -0.000000643 25 6 -0.000000396 -0.000000695 -0.000000586 26 6 0.000000032 0.000000535 0.000000194 27 6 -0.000000146 0.000000406 0.000000095 28 6 -0.000000203 0.000000681 0.000000085 29 6 0.000000022 0.000000955 0.000000353 30 6 0.000000116 0.000001114 0.000000611 31 6 0.000000092 0.000000946 0.000000445 32 1 0.000000878 -0.000001007 0.000000260 33 1 0.000000805 0.000000294 0.000000636 34 1 -0.000000142 -0.000000136 -0.000000112 35 1 0.000000006 0.000000889 0.000000320 36 1 -0.000000081 0.000000112 0.000000005 37 1 0.000000020 -0.000000626 -0.000000182 38 1 -0.000000100 -0.000001278 -0.000000551 39 1 -0.000000576 -0.000001243 -0.000000927 40 1 -0.000000431 -0.000000579 -0.000000562 41 1 -0.000000262 0.000000157 -0.000000109 42 1 -0.000000043 0.000001146 0.000000402 43 1 0.000000251 0.000001397 0.000000704 44 1 0.000000577 0.000000422 0.000000642 45 1 0.000000457 0.000000004 0.000000286 46 1 -0.000000644 0.000000534 -0.000000285 47 1 -0.000000644 0.000000967 -0.000000130 48 1 -0.000000552 0.000000957 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000060 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.36D-11 DEPred=-3.06D-11 R=-4.47D-01 Trust test=-4.47D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.93101819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Quartic linear search produced a step of -0.63689. 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 3.27800 -0.00000 -0.00000 0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 -0.00000 0.00000 -0.00000 2.54837 R8 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 -0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 0.00000 2.19676 R16 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95533 0.00000 -0.00000 0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 0.00000 1.56489 A2 1.85605 0.00000 -0.00000 0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 -0.00000 0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 -0.00000 0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 -0.00000 0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 -0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 -0.00000 0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 -0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 -0.00000 0.00000 0.00000 1.94609 A28 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A29 1.88484 0.00000 -0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 -0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 -0.00000 0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 -0.00000 0.00000 1.93080 A36 1.89654 0.00000 -0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 -0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 -0.00000 0.00000 -0.00000 1.88955 A39 1.98254 0.00000 -0.00000 0.00000 -0.00000 1.98254 A40 2.14394 0.00000 -0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 -0.00000 0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A50 2.07518 -0.00000 -0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 -0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 0.00000 2.09003 A55 2.09941 -0.00000 -0.00000 0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 -0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A62 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 -0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 -0.00000 0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 0.00000 2.10178 A72 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 -0.00000 0.00000 2.07637 A74 2.13700 -0.00000 -0.00000 0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 0.00000 2.10101 A77 2.11985 -0.00000 -0.00000 0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 -0.00000 0.00000 2.08260 A79 2.11946 -0.00000 -0.00000 0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 0.00000 2.08112 A81 2.08273 -0.00000 -0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 -0.00000 0.00000 3.14197 D1 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 -0.00000 0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11302 0.00000 -0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 -0.00000 0.00000 0.00000 1.27932 D6 -0.82539 -0.00000 -0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 -0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 -0.00000 0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 -0.00000 0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 -0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 -0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56100 -0.00000 -0.00001 -0.00000 -0.00001 -1.56102 D15 2.57661 -0.00000 -0.00001 -0.00000 -0.00002 2.57659 D16 0.53646 -0.00000 -0.00001 -0.00000 -0.00001 0.53645 D17 1.54053 -0.00000 -0.00002 -0.00000 -0.00002 1.54052 D18 -0.60504 -0.00000 -0.00002 -0.00000 -0.00002 -0.60506 D19 -2.64519 -0.00000 -0.00002 -0.00000 -0.00002 -2.64521 D20 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D21 3.13315 0.00000 -0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 -0.00000 0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12470 0.00000 0.00001 -0.00000 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0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 -0.00000 -0.00000 0.00000 0.00000 -3.12673 D102 0.01498 -0.00000 -0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 -0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 -0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 -0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.109210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976556 6.695307 2 9 0 -1.994934 10.815061 2.800226 3 9 0 2.386827 9.360409 -0.036205 4 8 0 1.081050 8.426431 4.479427 5 7 0 1.111858 11.203955 5.090589 6 7 0 2.122266 10.931488 5.941114 7 7 0 2.691564 12.622689 4.553002 8 7 0 -0.489685 7.380876 6.490438 9 7 0 3.765480 4.212463 11.970505 10 6 0 3.042660 11.807033 5.579362 11 6 0 1.468300 12.209226 4.271956 12 6 0 -0.110367 10.433910 5.116125 13 6 0 -0.055273 9.193679 4.184158 14 6 0 -1.352874 8.342778 4.378976 15 6 0 -1.366033 7.118859 3.456109 16 6 0 -1.475979 7.894152 5.808420 17 6 0 -2.183957 7.277351 8.050469 18 6 0 -0.864673 7.031824 7.769171 19 6 0 2.980415 4.692540 11.260193 20 6 0 0.122899 6.437262 8.679396 21 6 0 -0.115369 6.360394 10.059264 22 6 0 0.815472 5.786766 10.908719 23 6 0 2.015187 5.282243 10.387340 24 6 0 2.268712 5.360268 9.011656 25 6 0 1.328089 5.933259 8.170916 26 6 0 0.068881 9.646684 2.734784 27 6 0 1.185281 9.289560 1.978183 28 6 0 1.299772 9.720092 0.665688 29 6 0 0.335905 10.505876 0.054368 30 6 0 -0.782584 10.869136 0.796869 31 6 0 -0.895173 10.438612 2.108432 32 1 0 3.999938 11.861957 6.080465 33 1 0 0.813896 12.605652 3.508076 34 1 0 0.898239 7.980065 5.329391 35 1 0 -2.211524 8.977194 4.142401 36 1 0 -2.733954 7.069987 8.957258 37 1 0 -1.029259 6.767093 10.479602 38 1 0 0.623757 5.734265 11.974967 39 1 0 3.197114 4.969644 8.608941 40 1 0 1.518958 5.987378 7.104988 41 1 0 1.958262 8.675603 2.423279 42 1 0 0.459446 10.823632 -0.974778 43 1 0 -1.569421 11.481992 0.371144 44 1 0 -0.941494 11.084448 4.839071 45 1 0 -0.251449 10.109597 6.148625 46 1 0 -0.485082 6.498888 3.638100 47 1 0 -2.260439 6.516991 3.635710 48 1 0 -1.365582 7.427191 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441300 3.879324 5.595375 2.844136 0.000000 6 N 5.930886 5.179776 6.186003 3.081554 1.348539 7 N 7.626719 5.320057 5.638808 4.495303 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374981 9 N 9.342829 12.683481 13.136328 9.004439 10.161492 10 C 7.211353 5.838233 6.160412 4.060326 2.081009 11 C 6.590725 4.012939 5.245923 3.808221 1.344537 12 C 4.083914 3.010026 5.825366 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712556 3.806260 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262275 17 C 1.713058 6.333733 9.519743 4.973228 5.919587 18 C 2.540648 6.346715 8.770317 4.068560 5.337430 19 C 8.183197 11.567645 12.237237 7.970465 9.162645 20 C 3.979691 7.629875 9.467411 4.744954 6.048053 21 C 4.695275 8.721838 10.824951 6.069144 7.046553 22 C 6.069271 9.946346 11.620303 6.955153 7.955151 23 C 6.759253 10.210654 11.199101 6.757364 7.996140 24 C 6.292593 9.301361 9.893375 5.599374 7.131744 25 C 4.977814 7.982405 8.956736 4.461393 6.108635 26 C 5.260831 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588152 4.075574 1.343024 4.033113 4.670857 29 C 7.835308 3.614989 2.350868 4.945754 5.143241 30 C 6.922373 2.342254 3.607692 4.795954 4.705002 31 C 5.602068 1.352690 4.066142 3.684555 3.675212 32 H 7.998592 6.913353 6.802464 4.783939 3.123112 33 H 6.772229 3.405406 5.056446 4.298929 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239773 35 H 2.843509 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244362 10.599567 6.036983 6.843325 37 H 4.419136 8.734494 11.356810 6.573348 7.301478 38 H 6.765953 10.809621 12.669870 7.977468 8.806272 39 H 7.118198 9.739992 9.730053 5.786189 7.456121 40 H 4.921979 7.361042 7.945261 3.610307 5.606801 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112198 43 H 7.364055 2.554662 4.507654 5.765366 5.435045 44 H 4.146935 2.310669 6.149663 3.359328 2.072148 45 H 3.494174 3.840468 6.765642 2.719343 2.043445 46 H 4.204452 4.648767 5.471443 2.622217 5.176639 47 H 3.462244 4.386563 6.570013 3.939971 5.954553 48 H 4.608827 3.468108 4.877592 3.358016 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430444 0.000000 9 N 9.176001 11.265192 7.627345 0.000000 10 C 1.320821 1.357194 5.735712 9.952220 0.000000 11 C 2.201448 1.321481 5.662891 11.335471 2.085588 12 C 2.431634 3.599816 3.369516 10.035493 3.470106 13 C 3.293714 4.408998 2.965451 10.001893 4.286421 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734076 6.925273 3.169194 10.357340 6.776707 16 C 4.710668 6.426784 1.304369 8.888139 5.981740 17 C 6.028736 8.035895 2.305422 7.756031 7.344516 18 C 5.241276 7.365347 1.377538 6.858448 6.547147 19 C 8.243391 10.390241 6.482230 1.162473 9.104490 20 C 5.629718 7.866681 2.461138 5.389761 6.853442 21 C 6.546837 8.798530 3.730685 4.829849 7.727131 22 C 7.270005 9.520751 4.875020 3.508328 8.343023 23 C 7.189879 9.401018 5.085714 2.591209 8.169777 24 C 6.363032 8.532360 4.248311 3.508925 7.344415 25 C 5.530374 7.726373 2.867735 4.831033 6.645084 26 C 4.018416 4.363598 4.421632 11.335526 4.647805 27 C 4.390752 4.473067 5.177745 11.501341 4.770327 28 C 5.474861 5.047114 6.527006 12.814545 5.615796 29 C 6.166523 5.501611 7.202099 13.905515 6.288488 30 C 5.908071 5.408621 6.683598 13.778473 6.195513 31 C 4.902787 4.859094 5.358746 12.559741 5.424616 32 H 2.100200 2.150279 6.356484 9.657241 1.081898 33 H 3.230222 2.148906 6.155656 12.278851 3.145697 34 H 3.253206 5.037137 1.906146 8.155997 4.393941 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898637 8.925593 3.349417 7.712829 8.198723 37 H 6.918971 9.124533 4.072013 5.633688 8.123661 38 H 8.103335 10.334978 5.833621 3.490891 9.145129 39 H 6.619380 8.676135 4.888208 3.492345 7.480114 40 H 5.114960 7.205206 2.520745 5.645391 6.206255 41 H 4.182234 4.544550 4.920421 10.692763 4.576312 42 H 7.113801 6.226982 8.275438 14.906970 7.113144 43 H 6.704937 6.078249 7.445183 14.691915 6.964372 44 H 3.259529 3.955646 4.080146 10.965269 4.116266 45 H 2.520534 4.186045 2.760347 9.209028 3.749201 46 H 5.634721 6.959099 2.985591 9.629329 6.662572 47 H 6.634063 7.914752 3.468623 10.539988 7.738552 48 H 6.076985 6.932219 4.175831 11.318492 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379720 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883102 3.914322 2.559888 1.532917 0.000000 16 C 5.445123 2.965559 2.519009 1.503241 2.479221 17 C 7.206908 4.782678 4.811649 3.912250 4.669289 18 C 6.669240 4.379705 4.263926 3.667474 4.342976 19 C 10.374127 8.959120 8.918852 8.913629 9.256476 20 C 7.385878 5.359525 5.276054 4.929758 5.473958 21 C 8.379127 6.405324 6.522881 6.142225 6.763215 22 C 9.258552 7.483800 7.588476 7.339786 7.878758 23 C 9.256354 7.670943 7.620079 7.537317 7.927658 24 C 8.367415 6.824736 6.587919 6.593404 6.867904 25 C 7.389811 5.626435 5.332755 5.231841 5.558178 26 C 3.299681 2.514486 1.523586 2.534744 2.994861 27 C 3.723701 3.582587 2.532686 3.619729 3.661341 28 C 4.385129 4.722756 3.806953 4.766763 4.653964 29 C 4.687405 5.081901 4.350867 5.121835 5.093164 30 C 4.351845 4.392866 3.848358 4.420317 4.634280 31 C 3.660863 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211566 6.628143 7.627442 33 H 1.081163 2.855967 3.585262 4.860602 5.904210 34 H 4.396469 2.661602 1.921875 2.470295 3.062317 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624933 6.561767 6.816859 6.309132 7.040355 38 H 10.098255 8.346815 8.551335 8.271064 8.857048 39 H 8.614510 7.279931 6.928145 7.069160 7.210624 40 H 6.836668 5.136334 4.614089 4.607220 4.787247 41 H 4.017979 3.823910 2.724596 3.859941 3.813283 42 H 5.519590 6.129900 5.434732 6.172668 6.057267 43 H 4.997295 5.073673 4.697669 5.095515 5.347458 44 H 2.719164 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068396 4.220114 2.782950 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715892 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573671 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527862 6.852908 6.606898 11.480081 7.760467 32 H 6.767803 7.946074 7.060195 8.903345 7.156340 33 H 5.721307 7.616512 7.214020 11.287448 8.078928 34 H 2.423585 4.171091 3.155875 7.093496 3.768810 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825946 2.737585 2.728297 4.581548 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779752 4.033552 2.685834 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893311 42 H 7.638031 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776599 8.662071 13.615030 9.866119 44 H 3.376877 5.133301 5.001515 9.872622 6.121876 45 H 2.554097 3.920869 3.531982 8.118964 4.475599 46 H 2.763861 4.791782 4.182566 8.565562 5.078199 47 H 2.689353 4.480413 4.393031 9.430160 5.579017 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030047 9.070258 9.022088 7.912758 6.702736 27 C 8.693421 9.600042 9.352073 8.129139 7.045218 28 C 10.076183 10.982954 10.710595 9.465838 8.406507 29 C 10.839124 11.845544 11.699429 10.509330 9.368650 30 C 10.323075 11.429513 11.446311 10.350882 9.121096 31 C 8.969709 10.100051 10.178342 9.135330 7.873679 32 H 7.939382 8.388135 8.110552 7.339005 6.830683 33 H 9.098618 10.063137 10.119274 9.214200 8.156428 34 H 5.101219 5.995524 5.840262 4.722352 3.528236 35 H 6.800792 8.069981 8.397441 7.540843 6.166307 36 H 2.928297 4.248915 5.272144 5.287037 4.290767 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244295 9.036262 8.657044 7.382042 6.399445 42 H 11.916417 12.911788 12.736760 11.526086 10.407402 43 H 11.054623 12.213263 12.313021 11.263446 10.001022 44 H 7.088694 8.245786 8.555164 7.777026 6.541174 45 H 5.419237 6.517951 6.812319 6.091329 4.901674 46 H 6.433289 7.420273 7.299576 6.144504 4.914666 47 H 6.774060 7.930392 8.086414 7.124044 5.812605 48 H 7.826015 8.928281 8.927711 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617315 5.600736 6.418589 7.181778 7.195457 33 H 3.147780 3.670827 4.079424 4.070089 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306287 9.593963 10.024511 9.210500 37 H 8.335476 9.140085 10.509876 11.159196 10.518693 38 H 10.049672 10.625024 12.010146 12.843357 12.381218 39 H 8.134265 8.165543 9.447853 10.583813 10.567425 40 H 5.881491 6.107363 7.446192 8.457404 8.301869 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929692 4.985967 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321366 3.651478 4.732557 5.438116 5.221127 47 H 4.004046 4.723084 5.635246 5.956359 5.402244 48 H 2.662851 3.187454 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462590 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431180 5.025310 4.971957 0.000000 35 H 2.829409 7.117599 4.766680 3.474742 0.000000 36 H 7.850807 8.751241 8.539579 5.213682 5.205115 37 H 9.141910 8.402551 9.278371 5.631271 6.814866 38 H 11.035694 9.148353 10.905979 7.020160 8.938932 39 H 9.429371 7.385235 9.487211 5.010280 8.078601 40 H 7.113866 6.458761 7.565477 2.740226 5.624270 41 H 3.368889 5.262728 4.234577 3.170632 4.520337 42 H 3.389604 7.961762 4.837066 6.929716 6.060441 43 H 2.135748 7.984891 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677126 3.641734 2.557116 45 H 4.104363 4.598881 3.786523 2.554963 3.024758 46 H 4.246113 7.405610 6.244743 2.639683 3.062176 47 H 4.424437 8.587073 6.821995 3.871226 2.512316 48 H 3.062603 7.870494 5.725143 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305484 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301613 4.959075 4.305455 0.000000 40 H 4.763424 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801819 10.083011 7.316509 5.416451 42 H 11.087516 12.242327 13.914904 11.559051 9.475998 43 H 9.723337 11.167048 13.133739 11.532208 9.223531 44 H 6.023975 7.103720 9.055136 8.290406 6.096583 45 H 4.826021 5.525819 7.338650 6.660695 4.587120 46 H 5.803190 6.868348 8.444970 6.372316 4.036970 47 H 5.371117 6.958247 8.858581 7.544017 5.157540 48 H 6.700440 8.105762 9.917400 8.081603 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082746 1.772408 0.000000 46 H 3.490531 6.393293 6.056411 4.762142 4.403923 47 H 4.891527 6.870338 5.982151 4.904014 4.822614 48 H 3.550593 5.129146 4.542112 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614862794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-54441.chk" B after Tr= 0.000002 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000029 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 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 0.000000083 0.000000560 0.000000216 2 9 0.000000313 0.000001059 0.000000635 3 9 -0.000000305 0.000000493 -0.000000046 4 8 -0.000000127 -0.000000008 -0.000000078 5 7 0.000000494 -0.000000170 0.000000378 6 7 0.000000724 -0.000000564 0.000000341 7 7 0.000000915 -0.000000500 0.000000605 8 7 -0.000000118 0.000000070 -0.000000245 9 7 -0.000000393 -0.000002060 -0.000001058 10 6 0.000000818 -0.000000574 0.000000224 11 6 0.000000908 0.000000043 0.000000565 12 6 0.000000398 0.000000141 0.000000392 13 6 0.000000056 0.000000323 0.000000160 14 6 -0.000000158 0.000000588 0.000000163 15 6 -0.000000525 0.000000800 -0.000000090 16 6 -0.000000234 0.000000438 0.000000013 17 6 -0.000000147 0.000000141 -0.000000010 18 6 -0.000000218 -0.000000134 -0.000000054 19 6 -0.000000685 -0.000001527 -0.000001212 20 6 -0.000000175 -0.000000558 -0.000000336 21 6 -0.000000074 -0.000000712 -0.000000275 22 6 -0.000000006 -0.000001181 -0.000000598 23 6 -0.000000233 -0.000001370 -0.000000639 24 6 -0.000000444 -0.000001145 -0.000000569 25 6 -0.000000344 -0.000000796 -0.000000583 26 6 0.000000039 0.000000564 0.000000216 27 6 -0.000000155 0.000000431 0.000000067 28 6 -0.000000162 0.000000639 0.000000131 29 6 -0.000000007 0.000000979 0.000000353 30 6 0.000000125 0.000001132 0.000000543 31 6 0.000000167 0.000000902 0.000000470 32 1 0.000000845 -0.000001029 0.000000260 33 1 0.000000802 0.000000230 0.000000699 34 1 -0.000000134 -0.000000118 -0.000000154 35 1 -0.000000003 0.000000848 0.000000320 36 1 -0.000000025 0.000000099 0.000000016 37 1 0.000000034 -0.000000573 -0.000000201 38 1 -0.000000086 -0.000001245 -0.000000572 39 1 -0.000000605 -0.000001260 -0.000000927 40 1 -0.000000471 -0.000000582 -0.000000596 41 1 -0.000000252 0.000000154 -0.000000124 42 1 -0.000000039 0.000001144 0.000000404 43 1 0.000000247 0.000001399 0.000000714 44 1 0.000000572 0.000000421 0.000000591 45 1 0.000000461 0.000000043 0.000000352 46 1 -0.000000668 0.000000530 -0.000000293 47 1 -0.000000659 0.000000968 -0.000000129 48 1 -0.000000552 0.000000968 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000034 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= 1.86D-11 DEPred=-3.11D-11 R=-6.00D-01 Trust test=-6.00D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-8.34110410D-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= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 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1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -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 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.256307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976542 6.695301 2 9 0 -1.994932 10.815065 2.800230 3 9 0 2.386827 9.360412 -0.036205 4 8 0 1.081050 8.426427 4.479426 5 7 0 1.111858 11.203953 5.090590 6 7 0 2.122271 10.931482 5.941110 7 7 0 2.691560 12.622691 4.553004 8 7 0 -0.489685 7.380875 6.490437 9 7 0 3.765481 4.212475 11.970508 10 6 0 3.042662 11.807030 5.579358 11 6 0 1.468296 12.209228 4.271962 12 6 0 -0.110366 10.433906 5.116128 13 6 0 -0.055273 9.193677 4.184159 14 6 0 -1.352874 8.342777 4.378974 15 6 0 -1.366033 7.118859 3.456106 16 6 0 -1.475981 7.894147 5.808418 17 6 0 -2.183961 7.277339 8.050464 18 6 0 -0.864674 7.031819 7.769169 19 6 0 2.980416 4.692549 11.260195 20 6 0 0.122898 6.437261 8.679395 21 6 0 -0.115364 6.360409 10.059264 22 6 0 0.815478 5.786784 10.908721 23 6 0 2.015187 5.282248 10.387342 24 6 0 2.268706 5.360258 9.011656 25 6 0 1.328084 5.933246 8.170914 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185281 9.289560 1.978183 28 6 0 1.299773 9.720095 0.665689 29 6 0 0.335907 10.505882 0.054371 30 6 0 -0.782582 10.869141 0.796873 31 6 0 -0.895171 10.438615 2.108435 32 1 0 3.999942 11.861952 6.080457 33 1 0 0.813888 12.605658 3.508086 34 1 0 0.898239 7.980061 5.329390 35 1 0 -2.211524 8.977193 4.142400 36 1 0 -2.733958 7.069968 8.957251 37 1 0 -1.029249 6.767119 10.479602 38 1 0 0.623768 5.734295 11.974971 39 1 0 3.197104 4.969624 8.608940 40 1 0 1.518947 5.987353 7.104985 41 1 0 1.958261 8.675602 2.423278 42 1 0 0.459448 10.823640 -0.974775 43 1 0 -1.569418 11.481999 0.371149 44 1 0 -0.941494 11.084444 4.839076 45 1 0 -0.251446 10.109592 6.148628 46 1 0 -0.485083 6.498888 3.638096 47 1 0 -2.260440 6.516991 3.635704 48 1 0 -1.365581 7.427193 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441308 3.879321 5.595375 2.844138 0.000000 6 N 5.930897 5.179773 6.185996 3.081552 1.348539 7 N 7.626726 5.320051 5.638809 4.495307 2.190268 8 N 2.553705 5.260899 7.402023 2.757636 4.374979 9 N 9.342828 12.683476 13.136328 9.004437 10.161484 10 C 7.211363 5.838228 6.160406 4.060327 2.081009 11 C 6.590731 4.012934 5.245927 3.808226 1.344537 12 C 4.083920 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712553 3.806261 5.595065 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333735 9.519743 4.973229 5.919592 18 C 2.540648 6.346714 8.770317 4.068560 5.337430 19 C 8.183196 11.567640 12.237236 7.970462 9.162637 20 C 3.979691 7.629872 9.467411 4.744953 6.048050 21 C 4.695276 8.721830 10.824947 6.069138 7.046539 22 C 6.069271 9.946338 11.620299 6.955148 7.955137 23 C 6.759253 10.210650 11.199101 6.757362 7.996134 24 C 6.292592 9.301362 9.893380 5.599377 7.131747 25 C 4.977813 7.982408 8.956741 4.461397 6.108642 26 C 5.260833 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922374 2.342254 3.607692 4.795954 4.704999 31 C 5.602071 1.352690 4.066142 3.684555 3.675209 32 H 7.998604 6.913349 6.802456 4.783938 3.123112 33 H 6.772232 3.405401 5.056457 4.298936 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239774 35 H 2.843511 2.286067 6.225144 3.355290 4.111252 36 H 2.447741 7.244364 10.599567 6.036985 6.843332 37 H 4.419137 8.734481 11.356801 6.573338 7.301457 38 H 6.765954 10.809610 12.669863 7.977460 8.806252 39 H 7.118197 9.739996 9.730062 5.786195 7.456131 40 H 4.921977 7.361050 7.945271 3.610318 5.606819 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112195 43 H 7.364056 2.554662 4.507654 5.765366 5.435042 44 H 4.146939 2.310669 6.149664 3.359328 2.072148 45 H 3.494183 3.840469 6.765642 2.719343 2.043445 46 H 4.204449 4.648768 5.471442 2.622216 5.176640 47 H 3.462239 4.386565 6.570011 3.939970 5.954553 48 H 4.608824 3.468110 4.877589 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430444 0.000000 9 N 9.175993 11.265186 7.627344 0.000000 10 C 1.320821 1.357194 5.735713 9.952213 0.000000 11 C 2.201448 1.321481 5.662890 11.335464 2.085588 12 C 2.431634 3.599816 3.369512 10.035484 3.470106 13 C 3.293712 4.408999 2.965449 10.001889 4.286420 14 C 4.606333 5.891129 2.475606 10.044319 5.723872 15 C 5.734075 6.925274 3.169196 10.357343 6.776706 16 C 4.710672 6.426787 1.304369 8.888138 5.981743 17 C 6.028745 8.035902 2.305422 7.756030 7.344526 18 C 5.241280 7.365349 1.377538 6.858447 6.547151 19 C 8.243383 10.390236 6.482229 1.162473 9.104484 20 C 5.629718 7.866681 2.461138 5.389760 6.853443 21 C 6.546825 8.798517 3.730683 4.829848 7.727120 22 C 7.269992 9.520737 4.875019 3.508327 8.343010 23 C 7.189874 9.401014 5.085714 2.591209 8.169773 24 C 6.363037 8.532368 4.248313 3.508925 7.344423 25 C 5.530382 7.726385 2.867737 4.831033 6.645095 26 C 4.018412 4.363597 4.421630 11.335523 4.647801 27 C 4.390746 4.473068 5.177744 11.501339 4.770323 28 C 5.474854 5.047113 6.527005 12.814544 5.615790 29 C 6.166517 5.501608 7.202098 13.905512 6.288481 30 C 5.908065 5.408616 6.683597 13.778469 6.195506 31 C 4.902783 4.859090 5.358744 12.559737 5.424611 32 H 2.100200 2.150279 6.356485 9.657234 1.081898 33 H 3.230222 2.148906 6.155654 12.278844 3.145697 34 H 3.253205 5.037141 1.906145 8.155994 4.393942 35 H 5.082950 6.123600 3.320578 10.941042 6.138346 36 H 6.898649 8.925602 3.349417 7.712827 8.198735 37 H 6.918953 9.124511 4.072009 5.633688 8.123642 38 H 8.103316 10.334957 5.833619 3.490891 9.145109 39 H 6.619391 8.676152 4.888210 3.492344 7.480130 40 H 5.114980 7.205230 2.520749 5.645390 6.206278 41 H 4.182229 4.544554 4.920421 10.692762 4.576310 42 H 7.113794 6.226978 8.275438 14.906968 7.113136 43 H 6.704931 6.078242 7.445182 14.691912 6.964364 44 H 3.259530 3.955645 4.080141 10.965259 4.116267 45 H 2.520536 4.186045 2.760342 9.209017 3.749202 46 H 5.634719 6.959101 2.985594 9.629334 6.662571 47 H 6.634062 7.914753 3.468626 10.539994 7.738553 48 H 6.076981 6.932219 4.175832 11.318495 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503240 2.479220 17 C 7.206913 4.782681 4.811650 3.912250 4.669288 18 C 6.669241 4.379703 4.263925 3.667474 4.342977 19 C 10.374121 8.959112 8.918848 8.913628 9.256480 20 C 7.385876 5.359520 5.276052 4.929758 5.473961 21 C 8.379113 6.405310 6.522874 6.142223 6.763219 22 C 9.258538 7.483787 7.588469 7.339785 7.878762 23 C 9.256350 7.670935 7.620076 7.537317 7.927662 24 C 8.367422 6.824736 6.587921 6.593406 6.867907 25 C 7.389820 5.626438 5.332758 5.231843 5.558180 26 C 3.299682 2.514486 1.523586 2.534743 2.994861 27 C 3.723705 3.582587 2.532686 3.619728 3.661340 28 C 4.385132 4.722756 3.806953 4.766763 4.653963 29 C 4.687405 5.081901 4.350867 5.121835 5.093164 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613683 32 H 3.130573 4.456891 5.211565 6.628143 7.627441 33 H 1.081163 2.855967 3.585265 4.860603 5.904212 34 H 4.396473 2.661601 1.921875 2.470296 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125446 5.740517 5.870937 4.948540 5.668881 37 H 8.624910 6.561747 6.816848 6.309127 7.040358 38 H 10.098234 8.346797 8.551326 8.271061 8.857053 39 H 8.614524 7.279936 6.928150 7.069163 7.210627 40 H 6.836689 5.136346 4.614099 4.607224 4.787247 41 H 4.017986 3.823911 2.724596 3.859940 3.813281 42 H 5.519590 6.129900 5.434732 6.172667 6.057267 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719163 1.091206 2.188448 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068399 4.220114 2.782950 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772242 2.451089 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281202 6.755865 27 C 4.868284 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983914 8.545678 12.898014 9.538872 30 C 5.869154 8.214590 7.958937 12.719731 9.088213 31 C 4.527862 6.852909 6.606898 11.480077 7.760465 32 H 6.767807 7.946085 7.060200 8.903340 7.156342 33 H 5.721307 7.616513 7.214019 11.287442 8.078925 34 H 2.423586 4.171093 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330350 9.796807 5.699571 36 H 3.489546 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779755 4.033549 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264945 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915461 10.609268 43 H 6.515006 8.776600 8.662070 13.615027 9.866117 44 H 3.376876 5.133301 5.001511 9.872612 6.121870 45 H 2.554099 3.920874 3.531980 8.118954 4.475593 46 H 2.763860 4.791781 4.182567 8.565567 5.078201 47 H 2.689353 4.480411 4.393033 9.430166 5.579021 48 H 3.434340 5.703708 5.399251 10.233843 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070252 9.022086 7.912761 6.702740 27 C 8.693416 9.600037 9.352071 8.129143 7.045223 28 C 10.076178 10.982949 10.710594 9.465842 8.406511 29 C 10.839118 11.845538 11.699427 10.509334 9.368654 30 C 10.323068 11.429506 11.446308 10.350884 9.121100 31 C 8.969702 10.100044 10.178340 9.135332 7.873682 32 H 7.939372 8.388123 8.110549 7.339014 6.830695 33 H 9.098603 10.063123 10.119269 9.214206 8.156436 34 H 5.101213 5.995519 5.840260 4.722354 3.528241 35 H 6.800789 8.069978 8.397440 7.540844 6.166309 36 H 2.928301 4.248917 5.272142 5.287034 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244290 9.036258 8.657043 7.382046 6.399450 42 H 11.916411 12.911783 12.736759 11.526090 10.407406 43 H 11.054616 12.213256 12.313018 11.263448 10.001026 44 H 7.088678 8.245771 8.555155 7.777025 6.541175 45 H 5.419222 6.517935 6.812310 6.091327 4.901676 46 H 6.433294 7.420278 7.299580 6.144507 4.914668 47 H 6.774068 7.930400 8.086419 7.124047 5.812606 48 H 7.826018 8.928284 8.927714 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418581 7.181768 7.195448 33 H 3.147785 3.670836 4.079433 4.070095 3.593728 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024512 9.210502 37 H 8.335465 9.140075 10.509866 11.159186 10.518682 38 H 10.049663 10.625016 12.010138 12.843348 12.381209 39 H 8.134271 8.165551 9.447861 10.583820 10.567431 40 H 5.881500 6.107373 7.446202 8.457413 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651477 4.732556 5.438116 5.221127 47 H 4.004045 4.723083 5.635244 5.956359 5.402244 48 H 2.662850 3.187452 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025310 4.971962 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850809 8.751255 8.539582 5.213684 5.205116 37 H 9.141898 8.402533 9.278347 5.631263 6.814861 38 H 11.035685 9.148334 10.905957 7.020153 8.938928 39 H 9.429377 7.385252 9.487225 5.010286 8.078604 40 H 7.113875 6.458785 7.565497 2.740238 5.624275 41 H 3.368889 5.262723 4.234589 3.170632 4.520336 42 H 3.389604 7.961752 4.837071 6.929716 6.060440 43 H 2.135748 7.984882 4.096722 6.552637 4.572602 44 H 2.806358 5.153964 2.677124 3.641732 2.557115 45 H 4.104364 4.598882 3.786521 2.554961 3.024761 46 H 4.246114 7.405608 6.244747 2.639683 3.062175 47 H 4.424437 8.587072 6.821997 3.871227 2.512316 48 H 3.062604 7.870490 5.725146 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305495 0.000000 38 H 4.707970 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083005 7.316517 5.416461 42 H 11.087516 12.242317 13.914896 11.559059 9.476007 43 H 9.723338 11.167036 13.133729 11.532214 9.223539 44 H 6.023977 7.103698 9.055116 8.290409 6.096593 45 H 4.826027 5.525798 7.338630 6.660698 4.587130 46 H 5.803187 6.868352 8.444976 6.372318 4.036969 47 H 5.371114 6.958256 8.858591 7.544018 5.157537 48 H 6.700438 8.105764 9.917404 8.081606 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490529 6.393293 6.056412 4.762141 4.403923 47 H 4.891525 6.870337 5.982152 4.904013 4.822616 48 H 3.550590 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615370063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000017 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 0.000000622 0.000000205 2 9 0.000000320 0.000001048 0.000000634 3 9 -0.000000313 0.000000501 -0.000000033 4 8 -0.000000107 -0.000000003 -0.000000088 5 7 0.000000804 -0.000000061 0.000000415 6 7 0.000000521 -0.000000477 0.000000202 7 7 0.000000923 -0.000000305 0.000000386 8 7 -0.000000192 -0.000000043 0.000000019 9 7 -0.000000453 -0.000002028 -0.000001113 10 6 0.000000800 -0.000000847 0.000000504 11 6 0.000000616 -0.000000174 0.000000593 12 6 0.000000498 0.000000208 0.000000400 13 6 0.000000045 0.000000361 0.000000179 14 6 -0.000000134 0.000000616 0.000000080 15 6 -0.000000535 0.000000770 -0.000000104 16 6 -0.000000094 0.000000329 0.000000124 17 6 0.000000035 0.000000134 0.000000001 18 6 -0.000000085 -0.000000112 -0.000000277 19 6 -0.000000298 -0.000001758 -0.000000850 20 6 -0.000000250 -0.000000504 -0.000000439 21 6 -0.000000106 -0.000000725 -0.000000364 22 6 -0.000000226 -0.000001092 -0.000000518 23 6 -0.000000346 -0.000001301 -0.000000805 24 6 -0.000000454 -0.000001098 -0.000000823 25 6 -0.000000390 -0.000000725 -0.000000552 26 6 0.000000010 0.000000549 0.000000244 27 6 -0.000000118 0.000000418 0.000000055 28 6 -0.000000156 0.000000642 0.000000111 29 6 -0.000000033 0.000000984 0.000000370 30 6 0.000000148 0.000001112 0.000000532 31 6 0.000000128 0.000000936 0.000000447 32 1 0.000000931 -0.000000990 0.000000283 33 1 0.000000848 0.000000246 0.000000700 34 1 -0.000000161 -0.000000110 -0.000000152 35 1 -0.000000027 0.000000875 0.000000314 36 1 -0.000000051 0.000000121 0.000000034 37 1 0.000000022 -0.000000590 -0.000000186 38 1 -0.000000084 -0.000001272 -0.000000525 39 1 -0.000000570 -0.000001265 -0.000000915 40 1 -0.000000461 -0.000000581 -0.000000554 41 1 -0.000000243 0.000000158 -0.000000121 42 1 -0.000000040 0.000001141 0.000000412 43 1 0.000000253 0.000001388 0.000000720 44 1 0.000000569 0.000000423 0.000000580 45 1 0.000000446 0.000000001 0.000000326 46 1 -0.000000666 0.000000534 -0.000000288 47 1 -0.000000668 0.000000969 -0.000000119 48 1 -0.000000555 0.000000975 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000030 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= 3.64D-12 DEPred=-2.26D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.10822378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 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0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000016 0.000004 NO Predicted change in Energy=-4.788335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976555 6.695308 2 9 0 -1.994934 10.815063 2.800226 3 9 0 2.386824 9.360404 -0.036207 4 8 0 1.081050 8.426432 4.479428 5 7 0 1.111860 11.203957 5.090587 6 7 0 2.122268 10.931490 5.941115 7 7 0 2.691570 12.622685 4.552997 8 7 0 -0.489685 7.380879 6.490441 9 7 0 3.765480 4.212463 11.970504 10 6 0 3.042664 11.807032 5.579360 11 6 0 1.468306 12.209223 4.271951 12 6 0 -0.110366 10.433913 5.116125 13 6 0 -0.055273 9.193681 4.184159 14 6 0 -1.352875 8.342781 4.378978 15 6 0 -1.366035 7.118861 3.456112 16 6 0 -1.475980 7.894155 5.808423 17 6 0 -2.183958 7.277349 8.050470 18 6 0 -0.864673 7.031824 7.769173 19 6 0 2.980415 4.692540 11.260193 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115376 6.360381 10.059263 22 6 0 0.815466 5.786753 10.908717 23 6 0 2.015187 5.282243 10.387340 24 6 0 2.268718 5.360281 9.011658 25 6 0 1.328095 5.933272 8.170919 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185280 9.289558 1.978182 28 6 0 1.299770 9.720089 0.665687 29 6 0 0.335903 10.505873 0.054367 30 6 0 -0.782586 10.869134 0.796869 31 6 0 -0.895173 10.438612 2.108432 32 1 0 3.999941 11.861956 6.080464 33 1 0 0.813903 12.605648 3.508069 34 1 0 0.898238 7.980067 5.329393 35 1 0 -2.211524 8.977198 4.142403 36 1 0 -2.733956 7.069982 8.957257 37 1 0 -1.029271 6.767069 10.479600 38 1 0 0.623746 5.734241 11.974964 39 1 0 3.197125 4.969668 8.608944 40 1 0 1.518968 5.987401 7.104992 41 1 0 1.958260 8.675601 2.423279 42 1 0 0.459444 10.823627 -0.974780 43 1 0 -1.569422 11.481991 0.371143 44 1 0 -0.941492 11.084452 4.839070 45 1 0 -0.251448 10.109602 6.148625 46 1 0 -0.485085 6.498891 3.638103 47 1 0 -2.260441 6.516994 3.635713 48 1 0 -1.365585 7.427194 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441305 3.879325 5.595376 2.844136 0.000000 6 N 5.930890 5.179777 6.186007 3.081555 1.348539 7 N 7.626724 5.320058 5.638806 4.495300 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374981 9 N 9.342829 12.683481 13.136327 9.004439 10.161493 10 C 7.211357 5.838234 6.160414 4.060325 2.081009 11 C 6.590730 4.012940 5.245920 3.808218 1.344537 12 C 4.083919 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712554 3.806259 5.595065 2.957219 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262275 17 C 1.713058 6.333736 9.519742 4.973229 5.919592 18 C 2.540648 6.346717 8.770317 4.068561 5.337433 19 C 8.183197 11.567645 12.237236 7.970465 9.162646 20 C 3.979691 7.629876 9.467410 4.744954 6.048056 21 C 4.695275 8.721843 10.824955 6.069148 7.046564 22 C 6.069271 9.946350 11.620306 6.955157 7.955161 23 C 6.759253 10.210655 11.199100 6.757364 7.996142 24 C 6.292593 9.301358 9.893371 5.599370 7.131736 25 C 4.977814 7.982402 8.956732 4.461388 6.108626 26 C 5.260832 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922374 2.342254 3.607692 4.795954 4.705003 31 C 5.602070 1.352690 4.066142 3.684555 3.675213 32 H 7.998596 6.913355 6.802468 4.783938 3.123112 33 H 6.772236 3.405407 5.056439 4.298925 2.134920 34 H 4.097112 4.775388 5.736800 0.977293 3.239772 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244364 10.599566 6.036984 6.843332 37 H 4.419136 8.734503 11.356816 6.573355 7.301498 38 H 6.765953 10.809628 12.669875 7.977474 8.806287 39 H 7.118198 9.739986 9.730045 5.786181 7.456106 40 H 4.921980 7.361035 7.945252 3.610295 5.606783 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112199 43 H 7.364056 2.554662 4.507654 5.765366 5.435046 44 H 4.146941 2.310669 6.149663 3.359328 2.072148 45 H 3.494180 3.840468 6.765643 2.719343 2.043445 46 H 4.204450 4.648766 5.471441 2.622217 5.176639 47 H 3.462240 4.386562 6.570011 3.939971 5.954552 48 H 4.608825 3.468107 4.877590 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430443 0.000000 9 N 9.176002 11.265191 7.627345 0.000000 10 C 1.320821 1.357194 5.735711 9.952219 0.000000 11 C 2.201448 1.321481 5.662890 11.335471 2.085588 12 C 2.431634 3.599816 3.369517 10.035494 3.470106 13 C 3.293715 4.408997 2.965451 10.001893 4.286420 14 C 4.606333 5.891128 2.475606 10.044319 5.723872 15 C 5.734077 6.925271 3.169195 10.357339 6.776706 16 C 4.710669 6.426784 1.304369 8.888139 5.981740 17 C 6.028740 8.035901 2.305422 7.756031 7.344521 18 C 5.241279 7.365349 1.377538 6.858448 6.547150 19 C 8.243392 10.390241 6.482229 1.162473 9.104490 20 C 5.629721 7.866683 2.461138 5.389761 6.853444 21 C 6.546849 8.798543 3.730686 4.829849 7.727144 22 C 7.270016 9.520762 4.875021 3.508328 8.343035 23 C 7.189881 9.401018 5.085714 2.591209 8.169777 24 C 6.363023 8.532348 4.248310 3.508925 7.344403 25 C 5.530364 7.726362 2.867734 4.831033 6.645072 26 C 4.018418 4.363596 4.421631 11.335526 4.647806 27 C 4.390754 4.473065 5.177744 11.501340 4.770328 28 C 5.474864 5.047112 6.527005 12.814544 5.615798 29 C 6.166526 5.501611 7.202098 13.905514 6.288490 30 C 5.908073 5.408622 6.683597 13.778472 6.195515 31 C 4.902789 4.859094 5.358745 12.559741 5.424618 32 H 2.100200 2.150279 6.356482 9.657240 1.081898 33 H 3.230222 2.148906 6.155655 12.278851 3.145697 34 H 3.253206 5.037134 1.906145 8.155997 4.393940 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898643 8.925601 3.349417 7.712830 8.198730 37 H 6.918992 9.124556 4.072015 5.633688 8.123683 38 H 8.103352 10.334997 5.833622 3.490891 9.145147 39 H 6.619362 8.676114 4.888206 3.492345 7.480093 40 H 5.114939 7.205183 2.520743 5.645390 6.206232 41 H 4.182237 4.544547 4.920421 10.692762 4.576313 42 H 7.113805 6.226982 8.275438 14.906970 7.113147 43 H 6.704939 6.078251 7.445183 14.691916 6.964374 44 H 3.259528 3.955646 4.080147 10.965271 4.116266 45 H 2.520533 4.186045 2.760348 9.209030 3.749201 46 H 5.634722 6.959096 2.985591 9.629328 6.662571 47 H 6.634063 7.914751 3.468623 10.539987 7.738552 48 H 6.076986 6.932217 4.175831 11.318491 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206915 4.782684 4.811651 3.912250 4.669287 18 C 6.669243 4.379709 4.263927 3.667474 4.342975 19 C 10.374127 8.959122 8.918852 8.913629 9.256476 20 C 7.385881 5.359528 5.276055 4.929758 5.473957 21 C 8.379139 6.405334 6.522886 6.142227 6.763213 22 C 9.258563 7.483809 7.588480 7.339787 7.878756 23 C 9.256355 7.670945 7.620079 7.537317 7.927658 24 C 8.367406 6.824731 6.587916 6.593403 6.867906 25 C 7.389802 5.626429 5.332751 5.231840 5.558180 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723698 3.582587 2.532686 3.619728 3.661340 28 C 4.385127 4.722756 3.806953 4.766763 4.653963 29 C 4.687404 5.081902 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628143 7.627442 33 H 1.081163 2.855967 3.585259 4.860601 5.904207 34 H 4.396467 2.661602 1.921875 2.470295 3.062318 35 H 4.899379 2.735876 2.167493 1.093495 2.153895 36 H 8.125447 5.740519 5.870937 4.948540 5.668880 37 H 8.624954 6.561783 6.816868 6.309134 7.040352 38 H 10.098271 8.346827 8.551341 8.271065 8.857045 39 H 8.614492 7.279921 6.928139 7.069158 7.210627 40 H 6.836648 5.136321 4.614080 4.607217 4.787251 41 H 4.017976 3.823910 2.724596 3.859940 3.813282 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997295 5.073673 4.697669 5.095514 5.347457 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068393 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281205 6.755867 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573670 8.983914 8.545678 12.898015 9.538873 30 C 5.869154 8.214590 7.958939 12.719734 9.088215 31 C 4.527862 6.852909 6.606899 11.480081 7.760468 32 H 6.767803 7.946078 7.060197 8.903344 7.156341 33 H 5.721308 7.616518 7.214023 11.287448 8.078930 34 H 2.423584 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603770 2.939244 37 H 4.825947 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033554 2.685834 4.591098 2.151776 41 H 4.885065 7.125893 6.264945 9.746826 6.893310 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776601 8.662072 13.615030 9.866119 44 H 3.376879 5.133307 5.001519 9.872624 6.121880 45 H 2.554099 3.920875 3.531987 8.118967 4.475603 46 H 2.763860 4.791779 4.182564 8.565562 5.078197 47 H 2.689353 4.480409 4.393029 9.430159 5.579015 48 H 3.434340 5.703707 5.399249 10.233840 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030052 9.070262 9.022088 7.912755 6.702732 27 C 8.693425 9.600045 9.352072 8.129135 7.045214 28 C 10.076186 10.982957 10.710594 9.465834 8.406502 29 C 10.839128 11.845547 11.699429 10.509326 9.368646 30 C 10.323079 11.429517 11.446311 10.350878 9.121092 31 C 8.969714 10.100055 10.178343 9.135326 7.873675 32 H 7.939395 8.388147 8.110552 7.338992 6.830670 33 H 9.098630 10.063148 10.119275 9.214192 8.156419 34 H 5.101222 5.995527 5.840263 4.722348 3.528232 35 H 6.800794 8.069982 8.397441 7.540842 6.166306 36 H 2.928295 4.248914 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244299 9.036265 8.657043 7.382037 6.399440 42 H 11.916421 12.911792 12.736760 11.526082 10.407398 43 H 11.054628 12.213267 12.313021 11.263442 10.001019 44 H 7.088704 8.245795 8.555167 7.777022 6.541169 45 H 5.419249 6.517960 6.812322 6.091325 4.901669 46 H 6.433286 7.420270 7.299575 6.144506 4.914668 47 H 6.774055 7.930388 8.086413 7.124047 5.812608 48 H 7.826014 8.928279 8.927710 7.816115 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617316 5.600738 6.418592 7.181781 7.195460 33 H 3.147776 3.670821 4.079418 4.070085 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024511 9.210502 37 H 8.335484 9.140092 10.509883 11.159204 10.518701 38 H 10.049678 10.625030 12.010151 12.843362 12.381225 39 H 8.134258 8.165536 9.447845 10.583805 10.567418 40 H 5.881482 6.107353 7.446183 8.457395 8.301861 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929692 4.985967 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321365 3.651476 4.732555 5.438114 5.221125 47 H 4.004045 4.723083 5.635244 5.956358 5.402242 48 H 2.662850 3.187453 3.923816 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025309 4.971954 0.000000 35 H 2.829409 7.117598 4.766680 3.474742 0.000000 36 H 7.850809 8.751247 8.539588 5.213683 5.205115 37 H 9.141918 8.402573 9.278391 5.631278 6.814870 38 H 11.035701 9.148372 10.905995 7.020164 8.938934 39 H 9.429364 7.385212 9.487195 5.010274 8.078599 40 H 7.113858 6.458737 7.565459 2.740215 5.624268 41 H 3.368889 5.262729 4.234571 3.170632 4.520337 42 H 3.389604 7.961766 4.837062 6.929716 6.060440 43 H 2.135748 7.984893 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677128 3.641734 2.557116 45 H 4.104363 4.598880 3.786524 2.554963 3.024758 46 H 4.246112 7.405609 6.244739 2.639683 3.062175 47 H 4.424436 8.587072 6.821993 3.871226 2.512316 48 H 3.062602 7.870494 5.725139 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801826 10.083017 7.316501 5.416441 42 H 11.087516 12.242334 13.914910 11.559044 9.475990 43 H 9.723338 11.167056 13.133746 11.532202 9.223524 44 H 6.023982 7.103737 9.055149 8.290397 6.096572 45 H 4.826028 5.525837 7.338663 6.660686 4.587107 46 H 5.803186 6.868343 8.444966 6.372319 4.036975 47 H 5.371112 6.958240 8.858575 7.544022 5.157548 48 H 6.700437 8.105760 9.917398 8.081605 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082746 1.772408 0.000000 46 H 3.490530 6.393291 6.056409 4.762142 4.403923 47 H 4.891526 6.870336 5.982150 4.904015 4.822614 48 H 3.550592 5.129144 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614412912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3533 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1349 735. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000000562 0.000000200 2 9 0.000000300 0.000001067 0.000000638 3 9 -0.000000320 0.000000503 -0.000000036 4 8 -0.000000123 -0.000000001 -0.000000095 5 7 0.000000463 -0.000000145 0.000000392 6 7 0.000000756 -0.000000594 0.000000324 7 7 0.000000858 -0.000000484 0.000000621 8 7 -0.000000209 0.000000051 -0.000000222 9 7 -0.000000479 -0.000002000 -0.000001133 10 6 0.000000825 -0.000000564 0.000000236 11 6 0.000001000 0.000000042 0.000000555 12 6 0.000000372 0.000000119 0.000000393 13 6 0.000000042 0.000000302 0.000000142 14 6 -0.000000150 0.000000647 0.000000159 15 6 -0.000000517 0.000000770 -0.000000088 16 6 -0.000000110 0.000000397 -0.000000022 17 6 -0.000000115 0.000000134 0.000000022 18 6 -0.000000199 -0.000000133 -0.000000066 19 6 -0.000000282 -0.000001790 -0.000000850 20 6 -0.000000201 -0.000000549 -0.000000288 21 6 -0.000000102 -0.000000728 -0.000000369 22 6 -0.000000191 -0.000001078 -0.000000539 23 6 -0.000000408 -0.000001262 -0.000000768 24 6 -0.000000436 -0.000001135 -0.000000821 25 6 -0.000000379 -0.000000749 -0.000000570 26 6 0.000000020 0.000000576 0.000000234 27 6 -0.000000139 0.000000429 0.000000049 28 6 -0.000000139 0.000000625 0.000000138 29 6 -0.000000022 0.000000993 0.000000363 30 6 0.000000142 0.000001129 0.000000515 31 6 0.000000169 0.000000903 0.000000469 32 1 0.000000835 -0.000001026 0.000000246 33 1 0.000000793 0.000000224 0.000000705 34 1 -0.000000131 -0.000000124 -0.000000146 35 1 -0.000000007 0.000000851 0.000000328 36 1 0.000000002 0.000000116 0.000000014 37 1 0.000000065 -0.000000561 -0.000000199 38 1 -0.000000053 -0.000001245 -0.000000523 39 1 -0.000000567 -0.000001298 -0.000000909 40 1 -0.000000481 -0.000000601 -0.000000588 41 1 -0.000000246 0.000000150 -0.000000127 42 1 -0.000000036 0.000001141 0.000000407 43 1 0.000000247 0.000001397 0.000000720 44 1 0.000000563 0.000000430 0.000000573 45 1 0.000000455 0.000000031 0.000000374 46 1 -0.000000673 0.000000532 -0.000000297 47 1 -0.000000664 0.000000971 -0.000000123 48 1 -0.000000554 0.000000978 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000032 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -3.18D-12 DEPred=-4.79D-12 R= 6.65D-01 Trust test= 6.65D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.02011720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 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0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.000942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976545 6.695301 2 9 0 -1.994932 10.815062 2.800229 3 9 0 2.386831 9.360416 -0.036203 4 8 0 1.081051 8.426427 4.479426 5 7 0 1.111855 11.203954 5.090591 6 7 0 2.122271 10.931483 5.941107 7 7 0 2.691551 12.622700 4.553007 8 7 0 -0.489685 7.380871 6.490436 9 7 0 3.765479 4.212469 11.970508 10 6 0 3.042658 11.807036 5.579356 11 6 0 1.468288 12.209234 4.271966 12 6 0 -0.110367 10.433905 5.116129 13 6 0 -0.055272 9.193676 4.184159 14 6 0 -1.352873 8.342774 4.378973 15 6 0 -1.366030 7.118856 3.456104 16 6 0 -1.475980 7.894145 5.808417 17 6 0 -2.183959 7.277342 8.050465 18 6 0 -0.864673 7.031819 7.769168 19 6 0 2.980414 4.692544 11.260195 20 6 0 0.122898 6.437260 8.679395 21 6 0 -0.115357 6.360422 10.059266 22 6 0 0.815484 5.786796 10.908722 23 6 0 2.015186 5.282245 10.387341 24 6 0 2.268699 5.360241 9.011653 25 6 0 1.328077 5.933231 8.170912 26 6 0 0.068883 9.646685 2.734786 27 6 0 1.185284 9.289562 1.978184 28 6 0 1.299776 9.720098 0.665691 29 6 0 0.335909 10.505883 0.054372 30 6 0 -0.782581 10.869141 0.796873 31 6 0 -0.895170 10.438614 2.108434 32 1 0 3.999939 11.861958 6.080454 33 1 0 0.813876 12.605665 3.508093 34 1 0 0.898240 7.980060 5.329390 35 1 0 -2.211523 8.977190 4.142398 36 1 0 -2.733956 7.069973 8.957252 37 1 0 -1.029236 6.767144 10.479604 38 1 0 0.623779 5.734318 11.974974 39 1 0 3.197091 4.969597 8.608936 40 1 0 1.518936 5.987328 7.104981 41 1 0 1.958264 8.675604 2.423279 42 1 0 0.459451 10.823642 -0.974773 43 1 0 -1.569417 11.481999 0.371149 44 1 0 -0.941497 11.084441 4.839077 45 1 0 -0.251447 10.109589 6.148628 46 1 0 -0.485080 6.498885 3.638097 47 1 0 -2.260436 6.516988 3.635702 48 1 0 -1.365577 7.427191 2.407761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879320 5.595374 2.844139 0.000000 6 N 5.930895 5.179771 6.185990 3.081551 1.348539 7 N 7.626722 5.320048 5.638811 4.495312 2.190268 8 N 2.553705 5.260899 7.402023 2.757636 4.374981 9 N 9.342828 12.683477 13.136329 9.004438 10.161488 10 C 7.211360 5.838226 6.160403 4.060328 2.081009 11 C 6.590725 4.012931 5.245932 3.808231 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806262 5.595066 2.957217 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973228 5.919588 18 C 2.540648 6.346713 8.770317 4.068560 5.337429 19 C 8.183196 11.567641 12.237237 7.970463 9.162641 20 C 3.979691 7.629872 9.467411 4.744953 6.048051 21 C 4.695276 8.721825 10.824943 6.069133 7.046530 22 C 6.069272 9.946334 11.620296 6.955144 7.955130 23 C 6.759252 10.210650 11.199101 6.757362 7.996137 24 C 6.292591 9.301366 9.893384 5.599382 7.131760 25 C 4.977812 7.982412 8.956745 4.461403 6.108654 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670854 29 C 7.835309 3.614989 2.350868 4.945754 5.143237 30 C 6.922373 2.342254 3.607692 4.795954 4.704997 31 C 5.602069 1.352690 4.066142 3.684555 3.675208 32 H 7.998602 6.913346 6.802450 4.783939 3.123112 33 H 6.772225 3.405398 5.056467 4.298942 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419137 8.734473 11.356794 6.573330 7.301440 38 H 6.765954 10.809605 12.669858 7.977455 8.806240 39 H 7.118196 9.740003 9.730069 5.786204 7.456151 40 H 4.921976 7.361058 7.945280 3.610330 5.606841 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595522 5.990102 6.112193 43 H 7.364055 2.554662 4.507654 5.765366 5.435040 44 H 4.146933 2.310669 6.149665 3.359328 2.072148 45 H 3.494179 3.840470 6.765641 2.719342 2.043445 46 H 4.204451 4.648770 5.471444 2.622216 5.176641 47 H 3.462244 4.386565 6.570012 3.939970 5.954553 48 H 4.608827 3.468111 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441950 6.430448 0.000000 9 N 9.175999 11.265195 7.627345 0.000000 10 C 1.320821 1.357194 5.735717 9.952222 0.000000 11 C 2.201448 1.321481 5.662893 11.335470 2.085588 12 C 2.431634 3.599816 3.369512 10.035485 3.470106 13 C 3.293711 4.409001 2.965449 10.001890 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169195 10.357342 6.776707 16 C 4.710673 6.426787 1.304369 8.888138 5.981745 17 C 6.028744 8.035898 2.305422 7.756029 7.344524 18 C 5.241281 7.365349 1.377538 6.858447 6.547153 19 C 8.243389 10.390244 6.482229 1.162473 9.104493 20 C 5.629720 7.866684 2.461138 5.389760 6.853446 21 C 6.546817 8.798508 3.730682 4.829849 7.727111 22 C 7.269986 9.520731 4.875018 3.508328 8.343005 23 C 7.189878 9.401021 5.085713 2.591209 8.169780 24 C 6.363052 8.532387 4.248313 3.508925 7.344442 25 C 5.530398 7.726402 2.867738 4.831033 6.645114 26 C 4.018408 4.363597 4.421631 11.335523 4.647799 27 C 4.390741 4.473071 5.177744 11.501340 4.770320 28 C 5.474849 5.047114 6.527006 12.814545 5.615786 29 C 6.166512 5.501607 7.202098 13.905513 6.288476 30 C 5.908061 5.408614 6.683597 13.778470 6.195502 31 C 4.902780 4.859088 5.358744 12.559738 5.424608 32 H 2.100200 2.150279 6.356489 9.657246 1.081898 33 H 3.230222 2.148906 6.155656 12.278850 3.145697 34 H 3.253206 5.037146 1.906145 8.155995 4.393946 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898647 8.925597 3.349417 7.712827 8.198732 37 H 6.918936 9.124491 4.072007 5.633689 8.123624 38 H 8.103305 10.334944 5.833618 3.490891 9.145097 39 H 6.619414 8.676181 4.888212 3.492344 7.480159 40 H 5.115006 7.205259 2.520751 5.645391 6.206308 41 H 4.182224 4.544559 4.920421 10.692763 4.576308 42 H 7.113789 6.226976 8.275438 14.906969 7.113131 43 H 6.704928 6.078238 7.445182 14.691913 6.964360 44 H 3.259530 3.955644 4.080140 10.965260 4.116266 45 H 2.520537 4.186044 2.760343 9.209017 3.749203 46 H 5.634719 6.959105 2.985592 9.629332 6.662573 47 H 6.634062 7.914755 3.468625 10.539993 7.738554 48 H 6.076979 6.932221 4.175831 11.318493 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479221 17 C 7.206908 4.782677 4.811649 3.912250 4.669290 18 C 6.669240 4.379701 4.263924 3.667474 4.342978 19 C 10.374126 8.959113 8.918849 8.913628 9.256478 20 C 7.385878 5.359519 5.276052 4.929758 5.473960 21 C 8.379104 6.405302 6.522869 6.142222 6.763220 22 C 9.258531 7.483780 7.588465 7.339783 7.878763 23 C 9.256354 7.670935 7.620076 7.537317 7.927660 24 C 8.367437 6.824744 6.587926 6.593406 6.867903 25 C 7.389835 5.626445 5.332763 5.231844 5.558177 26 C 3.299684 2.514486 1.523586 2.534744 2.994861 27 C 3.723709 3.582587 2.532686 3.619729 3.661341 28 C 4.385135 4.722756 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351841 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211565 6.628144 7.627441 33 H 1.081163 2.855967 3.585269 4.860604 5.904216 34 H 4.396477 2.661601 1.921875 2.470296 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125439 5.740512 5.870935 4.948540 5.668883 37 H 8.624891 6.561732 6.816839 6.309125 7.040361 38 H 10.098221 8.346786 8.551320 8.271059 8.857055 39 H 8.614547 7.279949 6.928158 7.069165 7.210622 40 H 6.836714 5.136361 4.614109 4.607226 4.787241 41 H 4.017992 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172668 6.057268 43 H 4.997288 5.073673 4.697669 5.095515 5.347460 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175699 46 H 6.068403 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719462 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749266 10.281203 6.755864 27 C 4.868285 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573670 8.983914 8.545677 12.898015 9.538872 30 C 5.869154 8.214589 7.958937 12.719732 9.088212 31 C 4.527861 6.852907 6.606897 11.480078 7.760465 32 H 6.767809 7.946084 7.060203 8.903350 7.156346 33 H 5.721306 7.616507 7.214017 11.287446 8.078925 34 H 2.423586 4.171092 3.155874 7.093494 3.768809 35 H 2.118874 4.261834 4.330350 9.796807 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825941 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881605 4.632052 2.674487 3.407296 40 H 3.779755 4.033547 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893310 42 H 7.638031 10.050810 9.622252 13.915461 10.609268 43 H 6.515006 8.776599 8.662069 13.615027 9.866117 44 H 3.376874 5.133296 5.001508 9.872613 6.121868 45 H 2.554098 3.920869 3.531978 8.118954 4.475591 46 H 2.763860 4.791782 4.182567 8.565565 5.078201 47 H 2.689354 4.480415 4.393034 9.430165 5.579021 48 H 3.434340 5.703710 5.399251 10.233842 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030036 9.070248 9.022086 7.912765 6.702744 27 C 8.693412 9.600033 9.352072 8.129147 7.045227 28 C 10.076174 10.982946 10.710594 9.465846 8.406515 29 C 10.839114 11.845535 11.699428 10.509338 9.368659 30 C 10.323064 11.429503 11.446308 10.350888 9.121104 31 C 8.969698 10.100040 10.178340 9.135336 7.873686 32 H 7.939365 8.388118 8.110558 7.339036 6.830716 33 H 9.098593 10.063115 10.119272 9.214219 8.156449 34 H 5.101209 5.995516 5.840261 4.722359 3.528246 35 H 6.800787 8.069977 8.397440 7.540845 6.166310 36 H 2.928303 4.248918 5.272141 5.287031 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036255 8.657043 7.382050 6.399455 42 H 11.916407 12.911779 12.736759 11.526094 10.407410 43 H 11.054612 12.213252 12.313018 11.263452 10.001030 44 H 7.088669 8.245764 8.555155 7.777031 6.541181 45 H 5.419212 6.517928 6.812309 6.091334 4.901683 46 H 6.433295 7.420279 7.299578 6.144503 4.914663 47 H 6.774072 7.930403 8.086419 7.124042 5.812601 48 H 7.826019 8.928285 8.927712 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617307 5.600726 6.418575 7.181763 7.195444 33 H 3.147790 3.670845 4.079442 4.070101 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335457 9.140068 10.509859 11.159178 10.518674 38 H 10.049657 10.625011 12.010133 12.843342 12.381203 39 H 8.134279 8.165559 9.447868 10.583827 10.567438 40 H 5.881509 6.107382 7.446211 8.457421 8.301885 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321368 3.651479 4.732559 5.438119 5.221129 47 H 4.004046 4.723084 5.635245 5.956360 5.402244 48 H 2.662851 3.187452 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462580 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025313 4.971967 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850807 8.751253 8.539574 5.213683 5.205116 37 H 9.141890 8.402515 9.278327 5.631256 6.814858 38 H 11.035679 9.148322 10.905944 7.020148 8.938926 39 H 9.429384 7.385285 9.487247 5.010293 8.078606 40 H 7.113883 6.458817 7.565520 2.740250 5.624277 41 H 3.368889 5.262720 4.234598 3.170632 4.520337 42 H 3.389604 7.961745 4.837077 6.929716 6.060440 43 H 2.135748 7.984877 4.096722 6.552637 4.572602 44 H 2.806358 5.153964 2.677121 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554961 3.024762 46 H 4.246116 7.405610 6.244753 2.639682 3.062176 47 H 4.424438 8.587073 6.821999 3.871226 2.512315 48 H 3.062605 7.870489 5.725150 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305500 0.000000 38 H 4.707973 2.456689 0.000000 39 H 6.301605 4.959075 4.305455 0.000000 40 H 4.763415 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801804 10.082999 7.316525 5.416472 42 H 11.087516 12.242309 13.914890 11.559066 9.476015 43 H 9.723337 11.167028 13.133723 11.532221 9.223547 44 H 6.023971 7.103682 9.055105 8.290420 6.096606 45 H 4.826022 5.525781 7.338618 6.660710 4.587145 46 H 5.803189 6.868355 8.444978 6.372312 4.036961 47 H 5.371118 6.958264 8.858596 7.544010 5.157527 48 H 6.700440 8.105766 9.917405 8.081602 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393295 6.056414 4.762141 4.403923 47 H 4.891526 6.870338 5.982152 4.904012 4.822616 48 H 3.550590 5.129147 4.542115 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614706088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000033 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3315 1973. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000038 0.000000591 0.000000238 2 9 0.000000335 0.000001037 0.000000631 3 9 -0.000000294 0.000000490 -0.000000047 4 8 -0.000000096 -0.000000018 -0.000000081 5 7 0.000000755 -0.000000140 0.000000451 6 7 0.000000509 -0.000000432 0.000000230 7 7 0.000001022 -0.000000354 0.000000445 8 7 -0.000000131 -0.000000022 -0.000000054 9 7 -0.000000444 -0.000002038 -0.000001107 10 6 0.000000809 -0.000000794 0.000000432 11 6 0.000000579 -0.000000160 0.000000585 12 6 0.000000505 0.000000234 0.000000373 13 6 0.000000044 0.000000356 0.000000183 14 6 -0.000000139 0.000000548 0.000000084 15 6 -0.000000555 0.000000806 -0.000000104 16 6 -0.000000168 0.000000391 0.000000137 17 6 -0.000000034 0.000000162 0.000000002 18 6 -0.000000097 -0.000000118 -0.000000254 19 6 -0.000000406 -0.000001677 -0.000000946 20 6 -0.000000206 -0.000000530 -0.000000435 21 6 -0.000000101 -0.000000722 -0.000000363 22 6 -0.000000201 -0.000001117 -0.000000523 23 6 -0.000000290 -0.000001340 -0.000000765 24 6 -0.000000433 -0.000001098 -0.000000755 25 6 -0.000000424 -0.000000701 -0.000000562 26 6 0.000000022 0.000000545 0.000000213 27 6 -0.000000140 0.000000420 0.000000078 28 6 -0.000000183 0.000000661 0.000000109 29 6 -0.000000008 0.000000968 0.000000359 30 6 0.000000134 0.000001117 0.000000562 31 6 0.000000131 0.000000925 0.000000458 32 1 0.000000907 -0.000001001 0.000000278 33 1 0.000000836 0.000000261 0.000000684 34 1 -0.000000163 -0.000000104 -0.000000154 35 1 -0.000000013 0.000000881 0.000000316 36 1 -0.000000067 0.000000114 0.000000021 37 1 0.000000025 -0.000000610 -0.000000181 38 1 -0.000000087 -0.000001276 -0.000000532 39 1 -0.000000569 -0.000001262 -0.000000918 40 1 -0.000000445 -0.000000586 -0.000000548 41 1 -0.000000254 0.000000161 -0.000000117 42 1 -0.000000042 0.000001144 0.000000407 43 1 0.000000249 0.000001393 0.000000712 44 1 0.000000578 0.000000421 0.000000611 45 1 0.000000455 0.000000008 0.000000307 46 1 -0.000000656 0.000000535 -0.000000286 47 1 -0.000000657 0.000000968 -0.000000124 48 1 -0.000000554 0.000000963 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000592 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 0.000000034 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -1.14D-11 DEPred=-1.00D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.57447176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.291024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976553 6.695307 2 9 0 -1.994934 10.815064 2.800227 3 9 0 2.386822 9.360402 -0.036207 4 8 0 1.081049 8.426432 4.479428 5 7 0 1.111862 11.203955 5.090588 6 7 0 2.122267 10.931489 5.941117 7 7 0 2.691575 12.622679 4.552996 8 7 0 -0.489685 7.380881 6.490441 9 7 0 3.765482 4.212467 11.970505 10 6 0 3.042665 11.807028 5.579362 11 6 0 1.468310 12.209220 4.271950 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352875 8.342782 4.378978 15 6 0 -1.366037 7.118863 3.456112 16 6 0 -1.475981 7.894156 5.808423 17 6 0 -2.183959 7.277346 8.050469 18 6 0 -0.864674 7.031824 7.769172 19 6 0 2.980417 4.692543 11.260193 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115378 6.360376 10.059262 22 6 0 0.815464 5.786749 10.908717 23 6 0 2.015188 5.282245 10.387341 24 6 0 2.268721 5.360289 9.011659 25 6 0 1.328098 5.933278 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185279 9.289557 1.978182 28 6 0 1.299769 9.720088 0.665687 29 6 0 0.335902 10.505873 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999943 11.861951 6.080467 33 1 0 0.813909 12.605644 3.508066 34 1 0 0.898237 7.980068 5.329393 35 1 0 -2.211525 8.977199 4.142404 36 1 0 -2.733958 7.069978 8.957256 37 1 0 -1.029276 6.767059 10.479598 38 1 0 0.623742 5.734233 11.974963 39 1 0 3.197130 4.969680 8.608946 40 1 0 1.518973 5.987411 7.104993 41 1 0 1.958258 8.675600 2.423278 42 1 0 0.459443 10.823627 -0.974780 43 1 0 -1.569422 11.481992 0.371144 44 1 0 -0.941491 11.084453 4.839070 45 1 0 -0.251448 10.109602 6.148625 46 1 0 -0.485086 6.498892 3.638102 47 1 0 -2.260443 6.516996 3.635714 48 1 0 -1.365587 7.427195 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916180 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441307 3.879326 5.595377 2.844135 0.000000 6 N 5.930891 5.179778 6.186010 3.081555 1.348539 7 N 7.626727 5.320060 5.638805 4.495297 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374979 9 N 9.342829 12.683481 13.136326 9.004438 10.161489 10 C 7.211359 5.838235 6.160416 4.060323 2.081009 11 C 6.590734 4.012942 5.245917 3.808215 1.344537 12 C 4.083922 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712552 3.806258 5.595064 2.957219 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262275 17 C 1.713058 6.333737 9.519742 4.973229 5.919594 18 C 2.540648 6.346717 8.770317 4.068561 5.337433 19 C 8.183197 11.567645 12.237235 7.970464 9.162642 20 C 3.979691 7.629876 9.467410 4.744954 6.048055 21 C 4.695275 8.721844 10.824956 6.069149 7.046567 22 C 6.069271 9.946351 11.620307 6.955158 7.955162 23 C 6.759254 10.210654 11.199099 6.757363 7.996139 24 C 6.292593 9.301356 9.893369 5.599368 7.131729 25 C 4.977815 7.982400 8.956730 4.461385 6.108620 26 C 5.260833 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033114 4.670858 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922375 2.342254 3.607692 4.795954 4.705004 31 C 5.602071 1.352690 4.066142 3.684556 3.675214 32 H 7.998597 6.913356 6.802471 4.783937 3.123112 33 H 6.772240 3.405409 5.056434 4.298921 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239771 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036985 6.843334 37 H 4.419135 8.734506 11.356819 6.573358 7.301504 38 H 6.765952 10.809630 12.669877 7.977476 8.806291 39 H 7.118199 9.739983 9.730042 5.786177 7.456096 40 H 4.921981 7.361032 7.945249 3.610290 5.606773 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112200 43 H 7.364057 2.554662 4.507654 5.765366 5.435047 44 H 4.146945 2.310669 6.149662 3.359328 2.072149 45 H 3.494182 3.840467 6.765643 2.719344 2.043445 46 H 4.204448 4.648766 5.471440 2.622217 5.176638 47 H 3.462238 4.386562 6.570011 3.939971 5.954552 48 H 4.608823 3.468106 4.877590 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430440 0.000000 9 N 9.175997 11.265184 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952212 0.000000 11 C 2.201448 1.321481 5.662888 11.335466 2.085588 12 C 2.431634 3.599816 3.369516 10.035493 3.470106 13 C 3.293716 4.408996 2.965450 10.001892 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169195 10.357341 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028740 8.035903 2.305422 7.756031 7.344522 18 C 5.241277 7.365348 1.377538 6.858448 6.547148 19 C 8.243387 10.390234 6.482230 1.162473 9.104483 20 C 5.629718 7.866681 2.461138 5.389761 6.853441 21 C 6.546850 8.798545 3.730686 4.829849 7.727145 22 C 7.270016 9.520763 4.875021 3.508328 8.343034 23 C 7.189876 9.401013 5.085714 2.591209 8.169771 24 C 6.363014 8.532338 4.248310 3.508925 7.344393 25 C 5.530356 7.726352 2.867734 4.831033 6.645062 26 C 4.018420 4.363596 4.421631 11.335525 4.647807 27 C 4.390757 4.473064 5.177744 11.501340 4.770329 28 C 5.474867 5.047112 6.527005 12.814544 5.615800 29 C 6.166529 5.501612 7.202098 13.905514 6.288493 30 C 5.908075 5.408623 6.683597 13.778472 6.195517 31 C 4.902791 4.859095 5.358745 12.559740 5.424619 32 H 2.100200 2.150279 6.356479 9.657231 1.081898 33 H 3.230222 2.148906 6.155654 12.278847 3.145697 34 H 3.253205 5.037131 1.906145 8.155996 4.393937 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898643 8.925603 3.349417 7.712830 8.198731 37 H 6.918997 9.124562 4.072016 5.633688 8.123689 38 H 8.103354 10.335000 5.833623 3.490891 9.145149 39 H 6.619351 8.676100 4.888206 3.492345 7.480078 40 H 5.114927 7.205170 2.520742 5.645390 6.206218 41 H 4.182239 4.544544 4.920421 10.692761 4.576313 42 H 7.113807 6.226983 8.275438 14.906969 7.113149 43 H 6.704941 6.078253 7.445182 14.691915 6.964376 44 H 3.259528 3.955647 4.080147 10.965270 4.116266 45 H 2.520532 4.186045 2.760347 9.209029 3.749200 46 H 5.634722 6.959093 2.985593 9.629330 6.662570 47 H 6.634063 7.914750 3.468624 10.539989 7.738551 48 H 6.076987 6.932216 4.175832 11.318493 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669243 4.379710 4.263927 3.667474 4.342975 19 C 10.374123 8.959120 8.918852 8.913629 9.256477 20 C 7.385879 5.359528 5.276055 4.929758 5.473958 21 C 8.379142 6.405337 6.522888 6.142227 6.763212 22 C 9.258564 7.483811 7.588481 7.339788 7.878756 23 C 9.256352 7.670944 7.620079 7.537317 7.927659 24 C 8.367398 6.824728 6.587914 6.593403 6.867907 25 C 7.389794 5.626426 5.332748 5.231839 5.558182 26 C 3.299678 2.514486 1.523586 2.534743 2.994860 27 C 3.723696 3.582587 2.532686 3.619728 3.661339 28 C 4.385125 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904205 34 H 4.396464 2.661601 1.921875 2.470295 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125450 5.740521 5.870938 4.948539 5.668878 37 H 8.624961 6.561789 6.816871 6.309135 7.040351 38 H 10.098275 8.346830 8.551344 8.271066 8.857045 39 H 8.614481 7.279916 6.928135 7.069158 7.210629 40 H 6.836637 5.136315 4.614076 4.607217 4.787254 41 H 4.017972 3.823910 2.724596 3.859940 3.813282 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997296 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281204 6.755866 27 C 4.868284 7.230036 6.544863 10.512411 7.360063 28 C 6.122626 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983915 8.545678 12.898015 9.538873 30 C 5.869154 8.214591 7.958939 12.719734 9.088215 31 C 4.527862 6.852910 6.606900 11.480080 7.760468 32 H 6.767802 7.946078 7.060194 8.903336 7.156337 33 H 5.721308 7.616522 7.214024 11.287444 8.078929 34 H 2.423584 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776601 8.662072 13.615030 9.866119 44 H 3.376881 5.133310 5.001520 9.872623 6.121880 45 H 2.554099 3.920878 3.531988 8.118966 4.475603 46 H 2.763860 4.791778 4.182564 8.565563 5.078198 47 H 2.689352 4.480407 4.393029 9.430160 5.579015 48 H 3.434340 5.703706 5.399249 10.233841 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030053 9.070263 9.022088 7.912753 6.702730 27 C 8.693427 9.600046 9.352072 8.129133 7.045211 28 C 10.076188 10.982958 10.710594 9.465832 8.406500 29 C 10.839129 11.845548 11.699428 10.509325 9.368644 30 C 10.323081 11.429518 11.446310 10.350876 9.121090 31 C 8.969716 10.100056 10.178343 9.135324 7.873673 32 H 7.939396 8.388145 8.110545 7.338980 6.830659 33 H 9.098633 10.063149 10.119272 9.214184 8.156412 34 H 5.101224 5.995528 5.840262 4.722346 3.528229 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244300 9.036266 8.657042 7.382035 6.399438 42 H 11.916422 12.911793 12.736759 11.526080 10.407396 43 H 11.054629 12.213268 12.313021 11.263441 10.001017 44 H 7.088707 8.245797 8.555166 7.777019 6.541166 45 H 5.419252 6.517963 6.812321 6.091321 4.901665 46 H 6.433286 7.420271 7.299577 6.144509 4.914671 47 H 6.774054 7.930387 8.086414 7.124050 5.812611 48 H 7.826014 8.928280 8.927711 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600740 6.418595 7.181784 7.195462 33 H 3.147773 3.670816 4.079413 4.070082 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335487 9.140095 10.509885 11.159206 10.518704 38 H 10.049680 10.625031 12.010153 12.843364 12.381227 39 H 8.134255 8.165532 9.447842 10.583802 10.567415 40 H 5.881478 6.107349 7.446180 8.457392 8.301857 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221124 47 H 4.004045 4.723083 5.635244 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025306 4.971951 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850810 8.751247 8.539592 5.213683 5.205115 37 H 9.141921 8.402578 9.278399 5.631280 6.814871 38 H 11.035703 9.148374 10.905999 7.020166 8.938934 39 H 9.429361 7.385195 9.487184 5.010270 8.078598 40 H 7.113855 6.458721 7.565449 2.740210 5.624267 41 H 3.368889 5.262731 4.234565 3.170632 4.520337 42 H 3.389604 7.961769 4.837059 6.929716 6.060440 43 H 2.135748 7.984896 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677130 3.641734 2.557117 45 H 4.104363 4.598880 3.786524 2.554963 3.024757 46 H 4.246112 7.405608 6.244736 2.639684 3.062175 47 H 4.424436 8.587072 6.821992 3.871226 2.512316 48 H 3.062601 7.870495 5.725137 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801828 10.083018 7.316497 5.416437 42 H 11.087516 12.242337 13.914912 11.559041 9.475987 43 H 9.723339 11.167059 13.133748 11.532199 9.223521 44 H 6.023985 7.103743 9.055152 8.290392 6.096567 45 H 4.826031 5.525843 7.338667 6.660681 4.587101 46 H 5.803185 6.868342 8.444966 6.372322 4.036979 47 H 5.371110 6.958237 8.858574 7.544026 5.157553 48 H 6.700435 8.105759 9.917398 8.081607 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490529 6.393290 6.056409 4.762142 4.403923 47 H 4.891525 6.870335 5.982150 4.904015 4.822614 48 H 3.550592 5.129144 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614915802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000035 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2121 320. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000053 0.000000600 0.000000162 2 9 0.000000292 0.000001075 0.000000638 3 9 -0.000000325 0.000000508 -0.000000032 4 8 -0.000000153 0.000000022 -0.000000090 5 7 0.000000592 -0.000000052 0.000000389 6 7 0.000000709 -0.000000600 0.000000250 7 7 0.000000802 -0.000000391 0.000000521 8 7 -0.000000275 0.000000030 -0.000000119 9 7 -0.000000433 -0.000002026 -0.000001091 10 6 0.000000815 -0.000000685 0.000000372 11 6 0.000000910 -0.000000040 0.000000553 12 6 0.000000402 0.000000130 0.000000419 13 6 0.000000057 0.000000307 0.000000129 14 6 -0.000000152 0.000000686 0.000000148 15 6 -0.000000506 0.000000752 -0.000000096 16 6 -0.000000041 0.000000344 -0.000000014 17 6 -0.000000029 0.000000114 0.000000018 18 6 -0.000000152 -0.000000132 -0.000000130 19 6 -0.000000416 -0.000001716 -0.000000972 20 6 -0.000000233 -0.000000526 -0.000000295 21 6 -0.000000075 -0.000000739 -0.000000370 22 6 -0.000000113 -0.000001109 -0.000000560 23 6 -0.000000388 -0.000001271 -0.000000747 24 6 -0.000000456 -0.000001143 -0.000000759 25 6 -0.000000352 -0.000000775 -0.000000534 26 6 0.000000021 0.000000575 0.000000246 27 6 -0.000000146 0.000000436 0.000000049 28 6 -0.000000117 0.000000602 0.000000153 29 6 -0.000000038 0.000001006 0.000000358 30 6 0.000000133 0.000001133 0.000000505 31 6 0.000000187 0.000000891 0.000000477 32 1 0.000000875 -0.000001006 0.000000259 33 1 0.000000823 0.000000214 0.000000723 34 1 -0.000000127 -0.000000125 -0.000000156 35 1 -0.000000017 0.000000845 0.000000326 36 1 -0.000000001 0.000000117 0.000000035 37 1 0.000000043 -0.000000556 -0.000000199 38 1 -0.000000061 -0.000001251 -0.000000545 39 1 -0.000000586 -0.000001278 -0.000000904 40 1 -0.000000483 -0.000000586 -0.000000593 41 1 -0.000000240 0.000000153 -0.000000135 42 1 -0.000000035 0.000001140 0.000000405 43 1 0.000000248 0.000001393 0.000000722 44 1 0.000000556 0.000000427 0.000000558 45 1 0.000000446 0.000000029 0.000000371 46 1 -0.000000679 0.000000531 -0.000000297 47 1 -0.000000674 0.000000967 -0.000000119 48 1 -0.000000556 0.000000983 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000025 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= 1.91D-11 DEPred=-1.29D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.35696742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.533953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976550 6.695304 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386829 9.360412 -0.036204 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111857 11.203956 5.090589 6 7 0 2.122270 10.931487 5.941108 7 7 0 2.691556 12.622697 4.553003 8 7 0 -0.489685 7.380874 6.490438 9 7 0 3.765478 4.212464 11.970507 10 6 0 3.042660 11.807037 5.579356 11 6 0 1.468292 12.209232 4.271960 12 6 0 -0.110367 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352873 8.342777 4.378975 15 6 0 -1.366031 7.118858 3.456108 16 6 0 -1.475979 7.894149 5.808419 17 6 0 -2.183958 7.277345 8.050467 18 6 0 -0.864673 7.031821 7.769170 19 6 0 2.980413 4.692540 11.260194 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115364 6.360408 10.059265 22 6 0 0.815477 5.786780 10.908721 23 6 0 2.015186 5.282243 10.387341 24 6 0 2.268705 5.360254 9.011655 25 6 0 1.328083 5.933244 8.170914 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665690 29 6 0 0.335907 10.505879 0.054370 30 6 0 -0.782583 10.869138 0.796872 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999940 11.861960 6.080455 33 1 0 0.813883 12.605661 3.508085 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211523 8.977192 4.142400 36 1 0 -2.733955 7.069978 8.957255 37 1 0 -1.029248 6.767118 10.479603 38 1 0 0.623767 5.734290 11.974971 39 1 0 3.197102 4.969620 8.608939 40 1 0 1.518947 5.987353 7.104985 41 1 0 1.958263 8.675603 2.423279 42 1 0 0.459449 10.823636 -0.974776 43 1 0 -1.569419 11.481995 0.371147 44 1 0 -0.941495 11.084444 4.839075 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485081 6.498887 3.638099 47 1 0 -2.260437 6.516990 3.635706 48 1 0 -1.365579 7.427191 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879321 5.595374 2.844139 0.000000 6 N 5.930893 5.179772 6.185995 3.081552 1.348539 7 N 7.626722 5.320050 5.638810 4.495309 2.190268 8 N 2.553705 5.260900 7.402023 2.757637 4.374982 9 N 9.342828 12.683479 13.136329 9.004439 10.161493 10 C 7.211359 5.838228 6.160406 4.060328 2.081009 11 C 6.590726 4.012933 5.245929 3.808228 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712555 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770317 4.068560 5.337431 19 C 8.183196 11.567643 12.237237 7.970465 9.162645 20 C 3.979691 7.629873 9.467411 4.744954 6.048054 21 C 4.695276 8.721832 10.824948 6.069139 7.046543 22 C 6.069271 9.946340 11.620300 6.955149 7.955143 23 C 6.759253 10.210652 11.199101 6.757363 7.996141 24 C 6.292592 9.301364 9.893380 5.599379 7.131754 25 C 4.977813 7.982409 8.956741 4.461398 6.108646 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998600 6.913348 6.802455 4.783940 3.123112 33 H 6.772227 3.405400 5.056460 4.298937 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419137 8.734483 11.356802 6.573339 7.301461 38 H 6.765954 10.809613 12.669864 7.977462 8.806259 39 H 7.118197 9.739998 9.730062 5.786197 7.456138 40 H 4.921977 7.361050 7.945271 3.610318 5.606823 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112195 43 H 7.364055 2.554662 4.507654 5.765366 5.435041 44 H 4.146934 2.310669 6.149664 3.359328 2.072148 45 H 3.494179 3.840470 6.765642 2.719343 2.043445 46 H 4.204451 4.648769 5.471443 2.622216 5.176640 47 H 3.462243 4.386564 6.570012 3.939971 5.954553 48 H 4.608826 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441950 6.430447 0.000000 9 N 9.176004 11.265198 7.627345 0.000000 10 C 1.320821 1.357194 5.735716 9.952226 0.000000 11 C 2.201448 1.321481 5.662893 11.335474 2.085588 12 C 2.431634 3.599816 3.369514 10.035490 3.470106 13 C 3.293712 4.409000 2.965450 10.001892 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925275 3.169195 10.357340 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028743 8.035899 2.305422 7.756030 7.344523 18 C 5.241281 7.365350 1.377538 6.858447 6.547153 19 C 8.243394 10.390247 6.482229 1.162473 9.104496 20 C 5.629723 7.866686 2.461138 5.389760 6.853448 21 C 6.546830 8.798522 3.730683 4.829849 7.727125 22 C 7.269999 9.520745 4.875019 3.508328 8.343019 23 C 7.189882 9.401024 5.085713 2.591209 8.169783 24 C 6.363045 8.532377 4.248312 3.508925 7.344433 25 C 5.530389 7.726391 2.867737 4.831033 6.645102 26 C 4.018411 4.363597 4.421631 11.335525 4.647801 27 C 4.390745 4.473069 5.177745 11.501341 4.770323 28 C 5.474853 5.047114 6.527006 12.814545 5.615790 29 C 6.166516 5.501608 7.202098 13.905515 6.288480 30 C 5.908064 5.408616 6.683597 13.778472 6.195505 31 C 4.902782 4.859089 5.358745 12.559740 5.424610 32 H 2.100201 2.150279 6.356489 9.657250 1.081898 33 H 3.230222 2.148906 6.155657 12.278853 3.145697 34 H 3.253207 5.037144 1.906146 8.155996 4.393945 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898646 8.925598 3.349417 7.712827 8.198732 37 H 6.918957 9.124515 4.072010 5.633689 8.123647 38 H 8.103324 10.334965 5.833619 3.490891 9.145118 39 H 6.619399 8.676162 4.888210 3.492345 7.480140 40 H 5.114985 7.205235 2.520748 5.645390 6.206284 41 H 4.182228 4.544556 4.920421 10.692763 4.576310 42 H 7.113793 6.226978 8.275438 14.906970 7.113136 43 H 6.704930 6.078242 7.445182 14.691914 6.964363 44 H 3.259530 3.955644 4.080143 10.965265 4.116266 45 H 2.520536 4.186044 2.760345 9.209023 3.749202 46 H 5.634720 6.959103 2.985591 9.629329 6.662573 47 H 6.634063 7.914754 3.468624 10.539990 7.738553 48 H 6.076981 6.932220 4.175831 11.318492 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206910 4.782679 4.811649 3.912250 4.669289 18 C 6.669242 4.379704 4.263925 3.667474 4.342976 19 C 10.374130 8.959117 8.918851 8.913628 9.256477 20 C 7.385880 5.359523 5.276053 4.929758 5.473959 21 C 8.379117 6.405313 6.522875 6.142224 6.763217 22 C 9.258544 7.483791 7.588471 7.339785 7.878760 23 C 9.256357 7.670940 7.620078 7.537317 7.927659 24 C 8.367429 6.824740 6.587923 6.593405 6.867904 25 C 7.389826 5.626441 5.332759 5.231842 5.558177 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619728 3.661340 28 C 4.385133 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093164 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585266 4.860603 5.904213 34 H 4.396475 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624914 6.561750 6.816850 6.309128 7.040357 38 H 10.098241 8.346801 8.551328 8.271062 8.857051 39 H 8.614532 7.279940 6.928152 7.069163 7.210623 40 H 6.836693 5.136348 4.614099 4.607223 4.787244 41 H 4.017988 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068400 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281204 6.755865 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719733 9.088213 31 C 4.527861 6.852908 6.606898 11.480080 7.760466 32 H 6.767808 7.946083 7.060202 8.903354 7.156348 33 H 5.721307 7.616510 7.214020 11.287450 8.078928 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746828 6.893311 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776599 8.662070 13.615029 9.866118 44 H 3.376875 5.133298 5.001511 9.872618 6.121872 45 H 2.554099 3.920871 3.531981 8.118959 4.475595 46 H 2.763860 4.791781 4.182566 8.565563 5.078199 47 H 2.689353 4.480413 4.393032 9.430162 5.579019 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070253 9.022087 7.912762 6.702740 27 C 8.693417 9.600038 9.352073 8.129144 7.045223 28 C 10.076178 10.982950 10.710595 9.465842 8.406511 29 C 10.839119 11.845540 11.699429 10.509335 9.368655 30 C 10.323070 11.429508 11.446310 10.350885 9.121100 31 C 8.969704 10.100046 10.178341 9.135333 7.873683 32 H 7.939379 8.388133 8.110561 7.339025 6.830704 33 H 9.098607 10.063128 10.119275 9.214212 8.156440 34 H 5.101214 5.995520 5.840262 4.722356 3.528241 35 H 6.800790 8.069979 8.397440 7.540844 6.166308 36 H 2.928300 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657044 7.382046 6.399451 42 H 11.916412 12.911784 12.736760 11.526090 10.407406 43 H 11.054617 12.213258 12.313020 11.263449 10.001026 44 H 7.088681 8.245775 8.555160 7.777028 6.541177 45 H 5.419225 6.517940 6.812315 6.091332 4.901679 46 H 6.433291 7.420275 7.299576 6.144503 4.914664 47 H 6.774066 7.930397 8.086416 7.124043 5.812603 48 H 7.826017 8.928282 8.927711 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418580 7.181768 7.195448 33 H 3.147786 3.670839 4.079436 4.070097 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335466 9.140076 10.509867 11.159187 10.518683 38 H 10.049665 10.625018 12.010140 12.843350 12.381211 39 H 8.134272 8.165551 9.447861 10.583820 10.567432 40 H 5.881500 6.107373 7.446202 8.457413 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651478 4.732558 5.438117 5.221128 47 H 4.004045 4.723083 5.635245 5.956359 5.402243 48 H 2.662850 3.187452 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025313 4.971964 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850808 8.751252 8.539578 5.213683 5.205116 37 H 9.141900 8.402538 9.278350 5.631264 6.814862 38 H 11.035687 9.148344 10.905963 7.020154 8.938929 39 H 9.429378 7.385265 9.487232 5.010287 8.078604 40 H 7.113874 6.458792 7.565501 2.740238 5.624274 41 H 3.368889 5.262723 4.234591 3.170632 4.520337 42 H 3.389604 7.961751 4.837073 6.929716 6.060440 43 H 2.135748 7.984881 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677123 3.641733 2.557115 45 H 4.104364 4.598883 3.786521 2.554962 3.024761 46 H 4.246115 7.405610 6.244749 2.639682 3.062176 47 H 4.424437 8.587073 6.821997 3.871226 2.512315 48 H 3.062604 7.870491 5.725147 3.737170 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801812 10.083006 7.316517 5.416462 42 H 11.087516 12.242318 13.914898 11.559059 9.476007 43 H 9.723337 11.167038 13.133731 11.532215 9.223539 44 H 6.023973 7.103701 9.055121 8.290413 6.096595 45 H 4.826023 5.525800 7.338635 6.660703 4.587133 46 H 5.803188 6.868350 8.444973 6.372313 4.036965 47 H 5.371117 6.958255 8.858588 7.544014 5.157534 48 H 6.700439 8.105764 9.917402 8.081602 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393294 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904013 4.822616 48 H 3.550591 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614053983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2367 2298. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000017 0.000000572 0.000000241 2 9 0.000000329 0.000001042 0.000000633 3 9 -0.000000295 0.000000491 -0.000000049 4 8 -0.000000098 -0.000000022 -0.000000089 5 7 0.000000689 -0.000000194 0.000000472 6 7 0.000000524 -0.000000415 0.000000221 7 7 0.000001053 -0.000000368 0.000000478 8 7 -0.000000166 0.000000028 -0.000000163 9 7 -0.000000423 -0.000002047 -0.000001088 10 6 0.000000806 -0.000000757 0.000000398 11 6 0.000000649 -0.000000147 0.000000608 12 6 0.000000488 0.000000220 0.000000380 13 6 0.000000035 0.000000352 0.000000177 14 6 -0.000000145 0.000000570 0.000000107 15 6 -0.000000547 0.000000800 -0.000000102 16 6 -0.000000097 0.000000380 0.000000134 17 6 -0.000000113 0.000000163 0.000000024 18 6 -0.000000135 -0.000000101 -0.000000250 19 6 -0.000000586 -0.000001576 -0.000001111 20 6 -0.000000199 -0.000000544 -0.000000406 21 6 -0.000000108 -0.000000745 -0.000000275 22 6 -0.000000063 -0.000001179 -0.000000577 23 6 -0.000000226 -0.000001376 -0.000000685 24 6 -0.000000447 -0.000001110 -0.000000609 25 6 -0.000000339 -0.000000732 -0.000000584 26 6 0.000000018 0.000000550 0.000000218 27 6 -0.000000146 0.000000423 0.000000077 28 6 -0.000000177 0.000000655 0.000000119 29 6 -0.000000010 0.000000974 0.000000354 30 6 0.000000135 0.000001119 0.000000554 31 6 0.000000146 0.000000916 0.000000465 32 1 0.000000886 -0.000001001 0.000000264 33 1 0.000000818 0.000000262 0.000000664 34 1 -0.000000155 -0.000000106 -0.000000146 35 1 -0.000000010 0.000000876 0.000000318 36 1 -0.000000054 0.000000111 0.000000023 37 1 0.000000014 -0.000000605 -0.000000192 38 1 -0.000000105 -0.000001270 -0.000000558 39 1 -0.000000587 -0.000001241 -0.000000929 40 1 -0.000000457 -0.000000571 -0.000000568 41 1 -0.000000251 0.000000158 -0.000000121 42 1 -0.000000041 0.000001142 0.000000407 43 1 0.000000249 0.000001394 0.000000713 44 1 0.000000575 0.000000426 0.000000604 45 1 0.000000456 0.000000014 0.000000309 46 1 -0.000000661 0.000000536 -0.000000289 47 1 -0.000000657 0.000000968 -0.000000125 48 1 -0.000000554 0.000000964 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000043 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.91D-11 DEPred=-6.53D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.25888905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10846 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04393 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56103 D15 2.57660 -0.00000 0.00000 -0.00002 -0.00002 2.57658 D16 0.53645 -0.00000 0.00000 -0.00002 -0.00002 0.53644 D17 1.54052 -0.00000 0.00000 -0.00002 -0.00002 1.54050 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60508 D19 -2.64520 -0.00000 0.00000 -0.00002 -0.00002 -2.64522 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 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0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.075425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976553 6.695309 2 9 0 -1.994934 10.815068 2.800227 3 9 0 2.386816 9.360393 -0.036211 4 8 0 1.081047 8.426433 4.479428 5 7 0 1.111867 11.203954 5.090586 6 7 0 2.122268 10.931490 5.941122 7 7 0 2.691589 12.622666 4.552991 8 7 0 -0.489686 7.380886 6.490444 9 7 0 3.765485 4.212472 11.970504 10 6 0 3.042672 11.807022 5.579364 11 6 0 1.468324 12.209211 4.271943 12 6 0 -0.110363 10.433917 5.116123 13 6 0 -0.055275 9.193684 4.184159 14 6 0 -1.352877 8.342787 4.378981 15 6 0 -1.366043 7.118867 3.456115 16 6 0 -1.475982 7.894160 5.808426 17 6 0 -2.183961 7.277345 8.050470 18 6 0 -0.864675 7.031825 7.769174 19 6 0 2.980419 4.692547 11.260193 20 6 0 0.122897 6.437263 8.679398 21 6 0 -0.115391 6.360350 10.059260 22 6 0 0.815452 5.786724 10.908714 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268734 5.360318 9.011663 25 6 0 1.328110 5.933306 8.170924 26 6 0 0.068877 9.646685 2.734783 27 6 0 1.185275 9.289554 1.978180 28 6 0 1.299764 9.720082 0.665684 29 6 0 0.335898 10.505868 0.054365 30 6 0 -0.782588 10.869133 0.796867 31 6 0 -0.895175 10.438613 2.108431 32 1 0 3.999947 11.861943 6.080473 33 1 0 0.813928 12.605633 3.508053 34 1 0 0.898236 7.980071 5.329394 35 1 0 -2.211526 8.977206 4.142408 36 1 0 -2.733960 7.069975 8.957256 37 1 0 -1.029299 6.767010 10.479594 38 1 0 0.623720 5.734186 11.974957 39 1 0 3.197154 4.969731 8.608952 40 1 0 1.518995 5.987459 7.105001 41 1 0 1.958254 8.675596 2.423277 42 1 0 0.459438 10.823621 -0.974783 43 1 0 -1.569424 11.481991 0.371142 44 1 0 -0.941487 11.084459 4.839067 45 1 0 -0.251448 10.109608 6.148624 46 1 0 -0.485093 6.498895 3.638103 47 1 0 -2.260449 6.517001 3.635719 48 1 0 -1.365595 7.427199 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441313 3.879329 5.595378 2.844132 0.000000 6 N 5.930892 5.179780 6.186020 3.081558 1.348539 7 N 7.626733 5.320065 5.638802 4.495290 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374977 9 N 9.342830 12.683481 13.136325 9.004438 10.161485 10 C 7.211361 5.838240 6.160423 4.060321 2.081009 11 C 6.590742 4.012946 5.245911 3.808207 1.344537 12 C 4.083928 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712548 3.806257 5.595062 2.957220 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333740 9.519742 4.973231 5.919599 18 C 2.540648 6.346719 8.770316 4.068562 5.337435 19 C 8.183197 11.567645 12.237234 7.970464 9.162639 20 C 3.979691 7.629878 9.467410 4.744955 6.048055 21 C 4.695275 8.721855 10.824963 6.069158 7.046586 22 C 6.069270 9.946360 11.620313 6.955165 7.955178 23 C 6.759254 10.210655 11.199098 6.757363 7.996137 24 C 6.292595 9.301350 9.893360 5.599359 7.131709 25 C 4.977816 7.982393 8.956720 4.461375 6.108598 26 C 5.260835 2.372492 3.623977 2.357390 3.010436 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588154 4.075574 1.343024 4.033114 4.670861 29 C 7.835311 3.614989 2.350868 4.945754 5.143246 30 C 6.922377 2.342254 3.607692 4.795954 4.705007 31 C 5.602074 1.352690 4.066142 3.684556 3.675216 32 H 7.998598 6.913361 6.802482 4.783937 3.123112 33 H 6.772250 3.405414 5.056418 4.298911 2.134920 34 H 4.097113 4.775387 5.736800 0.977293 3.239768 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447739 7.244369 10.599566 6.036986 6.843340 37 H 4.419134 8.734524 11.356832 6.573374 7.301539 38 H 6.765951 10.809643 12.669887 7.977487 8.806317 39 H 7.118200 9.739970 9.730026 5.786162 7.456062 40 H 4.921983 7.361018 7.945231 3.610267 5.606732 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112203 43 H 7.364059 2.554662 4.507654 5.765366 5.435051 44 H 4.146955 2.310669 6.149661 3.359328 2.072149 45 H 3.494188 3.840466 6.765644 2.719345 2.043444 46 H 4.204445 4.648764 5.471436 2.622217 5.176637 47 H 3.462232 4.386562 6.570009 3.939972 5.954552 48 H 4.608820 3.468104 4.877589 3.358019 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430435 0.000000 9 N 9.175991 11.265173 7.627345 0.000000 10 C 1.320821 1.357194 5.735703 9.952202 0.000000 11 C 2.201448 1.321481 5.662885 11.335459 2.085588 12 C 2.431633 3.599816 3.369517 10.035493 3.470106 13 C 3.293718 4.408993 2.965451 10.001892 4.286420 14 C 4.606333 5.891125 2.475606 10.044320 5.723870 15 C 5.734079 6.925267 3.169196 10.357342 6.776706 16 C 4.710666 6.426783 1.304369 8.888139 5.981737 17 C 6.028742 8.035908 2.305422 7.756032 7.344524 18 C 5.241276 7.365348 1.377538 6.858448 6.547146 19 C 8.243381 10.390225 6.482230 1.162473 9.104474 20 C 5.629716 7.866678 2.461138 5.389761 6.853437 21 C 6.546869 8.798565 3.730689 4.829848 7.727163 22 C 7.270031 9.520778 4.875023 3.508327 8.343049 23 C 7.189872 9.401005 5.085714 2.591209 8.169763 24 C 6.362989 8.532307 4.248309 3.508925 7.344362 25 C 5.530329 7.726322 2.867731 4.831033 6.645031 26 C 4.018425 4.363595 4.421631 11.335525 4.647811 27 C 4.390765 4.473060 5.177744 11.501338 4.770334 28 C 5.474876 5.047110 6.527005 12.814543 5.615807 29 C 6.166537 5.501614 7.202098 13.905513 6.288500 30 C 5.908082 5.408627 6.683597 13.778471 6.195524 31 C 4.902796 4.859098 5.358745 12.559740 5.424624 32 H 2.100200 2.150279 6.356473 9.657218 1.081898 33 H 3.230222 2.148906 6.155651 12.278841 3.145697 34 H 3.253205 5.037124 1.906144 8.155996 4.393933 35 H 5.082948 6.123602 3.320578 10.941044 6.138346 36 H 6.898645 8.925610 3.349417 7.712832 8.198734 37 H 6.919031 9.124602 4.072020 5.633687 8.123726 38 H 8.103380 10.335029 5.833625 3.490891 9.145177 39 H 6.619310 8.676050 4.888203 3.492345 7.480027 40 H 5.114879 7.205117 2.520738 5.645390 6.206164 41 H 4.182247 4.544538 4.920420 10.692760 4.576316 42 H 7.113816 6.226985 8.275438 14.906968 7.113158 43 H 6.704947 6.078259 7.445183 14.691915 6.964384 44 H 3.259527 3.955649 4.080150 10.965272 4.116267 45 H 2.520530 4.186045 2.760348 9.209031 3.749199 46 H 5.634724 6.959088 2.985594 9.629333 6.662568 47 H 6.634064 7.914747 3.468624 10.539990 7.738551 48 H 6.076990 6.932214 4.175833 11.318495 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379713 1.552343 0.000000 14 C 4.787470 2.541662 1.563891 0.000000 15 C 5.883095 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965563 2.519010 1.503241 2.479220 17 C 7.206924 4.782692 4.811654 3.912249 4.669283 18 C 6.669245 4.379714 4.263929 3.667475 4.342974 19 C 10.374117 8.959121 8.918852 8.913629 9.256478 20 C 7.385879 5.359531 5.276056 4.929758 5.473958 21 C 8.379162 6.405355 6.522898 6.142230 6.763209 22 C 9.258580 7.483826 7.588490 7.339790 7.878754 23 C 9.256347 7.670945 7.620080 7.537318 7.927660 24 C 8.367373 6.824716 6.587906 6.593401 6.867912 25 C 7.389769 5.626412 5.332739 5.231837 5.558187 26 C 3.299674 2.514487 1.523586 2.534743 2.994858 27 C 3.723689 3.582587 2.532686 3.619728 3.661338 28 C 4.385120 4.722756 3.806953 4.766762 4.653960 29 C 4.687401 5.081902 4.350867 5.121834 5.093160 30 C 4.351846 4.392866 3.848358 4.420316 4.634276 31 C 3.660864 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211567 6.628142 7.627442 33 H 1.081163 2.855968 3.585251 4.860598 5.904199 34 H 4.396456 2.661601 1.921874 2.470295 3.062320 35 H 4.899381 2.735876 2.167493 1.093495 2.153895 36 H 8.125459 5.740528 5.870941 4.948539 5.668875 37 H 8.624999 6.561820 6.816889 6.309141 7.040346 38 H 10.098303 8.346853 8.551356 8.271070 8.857041 39 H 8.614439 7.279894 6.928121 7.069154 7.210637 40 H 6.836591 5.136286 4.614057 4.607212 4.787264 41 H 4.017963 3.823911 2.724596 3.859939 3.813281 42 H 5.519587 6.129901 5.434732 6.172666 6.057263 43 H 4.997300 5.073673 4.697669 5.095514 5.347454 44 H 2.719169 1.091206 2.188448 2.810283 4.221223 45 H 3.299679 1.091393 2.176355 2.732478 4.175698 46 H 6.068385 4.220114 2.782949 2.168384 1.092501 47 H 6.834455 4.707091 3.511156 2.170166 1.092915 48 H 5.862923 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451089 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451183 2.423804 25 C 4.158038 3.762392 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544864 10.512410 7.360063 28 C 6.122626 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983916 8.545679 12.898014 9.538873 30 C 5.869155 8.214593 7.958940 12.719733 9.088215 31 C 4.527862 6.852913 6.606901 11.480080 7.760469 32 H 6.767799 7.946078 7.060191 8.903324 7.156331 33 H 5.721309 7.616531 7.214027 11.287439 8.078930 34 H 2.423584 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939246 37 H 4.825952 2.737578 2.728298 4.581546 2.162637 38 H 6.862969 5.066164 4.646267 2.673935 3.406736 39 H 6.183318 5.881614 4.632053 2.674487 3.407296 40 H 3.779749 4.033560 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893310 42 H 7.638030 10.050812 9.622254 13.915460 10.609269 43 H 6.515007 8.776604 8.662073 13.615030 9.866121 44 H 3.376885 5.133319 5.001526 9.872626 6.121885 45 H 2.554100 3.920885 3.531993 8.118968 4.475608 46 H 2.763860 4.791776 4.182564 8.565566 5.078199 47 H 2.689352 4.480402 4.393027 9.430161 5.579014 48 H 3.434340 5.703703 5.399249 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030062 9.070271 9.022088 7.912745 6.702721 27 C 8.693435 9.600053 9.352072 8.129124 7.045202 28 C 10.076196 10.982965 10.710593 9.465823 8.406491 29 C 10.839137 11.845556 11.699428 10.509317 9.368636 30 C 10.323090 11.429526 11.446311 10.350869 9.121083 31 C 8.969725 10.100064 10.178343 9.135317 7.873665 32 H 7.939413 8.388159 8.110534 7.338944 6.830625 33 H 9.098654 10.063166 10.119269 9.214162 8.156390 34 H 5.101232 5.995535 5.840262 4.722338 3.528219 35 H 6.800797 8.069985 8.397441 7.540839 6.166302 36 H 2.928291 4.248912 5.272147 5.287045 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410114 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244307 9.036272 8.657042 7.382026 6.399428 42 H 11.916430 12.911800 12.736759 11.526072 10.407388 43 H 11.054639 12.213276 12.313022 11.263434 10.001010 44 H 7.088727 8.245814 8.555170 7.777009 6.541155 45 H 5.419273 6.517980 6.812325 6.091311 4.901652 46 H 6.433283 7.420268 7.299579 6.144515 4.914678 47 H 6.774046 7.930380 8.086415 7.124058 5.812620 48 H 7.826012 8.928279 8.927713 7.816121 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617323 5.600747 6.418605 7.181794 7.195471 33 H 3.147764 3.670802 4.079399 4.070072 3.593719 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294827 8.306288 9.593965 10.024513 9.210504 37 H 8.335503 9.140110 10.509900 11.159222 10.518721 38 H 10.049692 10.625043 12.010165 12.843376 12.381239 39 H 8.134240 8.165517 9.447827 10.583788 10.567401 40 H 5.881460 6.107331 7.446162 8.457376 8.301842 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321362 3.651472 4.732550 5.438110 5.221121 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187452 3.923814 4.232233 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462600 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025303 4.971943 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850812 8.751248 8.539603 5.213684 5.205115 37 H 9.141938 8.402615 9.278437 5.631294 6.814877 38 H 11.035715 9.148402 10.906027 7.020176 8.938939 39 H 9.429348 7.385138 9.487146 5.010257 8.078594 40 H 7.113839 6.458664 7.565407 2.740187 5.624262 41 H 3.368889 5.262737 4.234550 3.170632 4.520337 42 H 3.389604 7.961781 4.837049 6.929716 6.060441 43 H 2.135748 7.984905 4.096723 6.552637 4.572602 44 H 2.806356 5.153963 2.677134 3.641734 2.557118 45 H 4.104362 4.598878 3.786527 2.554963 3.024755 46 H 4.246109 7.405608 6.244727 2.639686 3.062175 47 H 4.424435 8.587071 6.821989 3.871227 2.512316 48 H 3.062599 7.870498 5.725130 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707958 2.456686 0.000000 39 H 6.301623 4.959074 4.305455 0.000000 40 H 4.763436 4.299929 4.958038 2.472621 0.000000 41 H 8.202913 8.801842 10.083029 7.316481 5.416416 42 H 11.087517 12.242352 13.914924 11.559026 9.475971 43 H 9.723342 11.167076 13.133760 11.532185 9.223506 44 H 6.023995 7.103776 9.055176 8.290372 6.096543 45 H 4.826038 5.525877 7.338691 6.660660 4.587072 46 H 5.803182 6.868337 8.444962 6.372332 4.036993 47 H 5.371103 6.958223 8.858563 7.544039 5.157570 48 H 6.700432 8.105756 9.917395 8.081614 5.697164 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490526 6.393286 6.056406 4.762143 4.403924 47 H 4.891524 6.870334 5.982148 4.904017 4.822614 48 H 3.550593 5.129141 4.542107 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615295020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000038 -0.000007 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2068 699. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000088 0.000000609 0.000000155 2 9 0.000000272 0.000001083 0.000000650 3 9 -0.000000333 0.000000513 -0.000000025 4 8 -0.000000153 0.000000016 -0.000000096 5 7 0.000000539 -0.000000025 0.000000334 6 7 0.000000805 -0.000000664 0.000000309 7 7 0.000000725 -0.000000453 0.000000580 8 7 -0.000000286 0.000000038 -0.000000130 9 7 -0.000000457 -0.000002010 -0.000001111 10 6 0.000000829 -0.000000627 0.000000326 11 6 0.000000990 0.000000049 0.000000515 12 6 0.000000342 0.000000097 0.000000428 13 6 0.000000061 0.000000282 0.000000137 14 6 -0.000000145 0.000000718 0.000000158 15 6 -0.000000496 0.000000731 -0.000000096 16 6 0.000000024 0.000000325 -0.000000030 17 6 -0.000000027 0.000000115 0.000000006 18 6 -0.000000170 -0.000000154 -0.000000076 19 6 -0.000000300 -0.000001795 -0.000000869 20 6 -0.000000232 -0.000000529 -0.000000265 21 6 -0.000000105 -0.000000716 -0.000000411 22 6 -0.000000169 -0.000001078 -0.000000549 23 6 -0.000000414 -0.000001255 -0.000000750 24 6 -0.000000456 -0.000001138 -0.000000847 25 6 -0.000000366 -0.000000772 -0.000000554 26 6 0.000000006 0.000000587 0.000000264 27 6 -0.000000128 0.000000439 0.000000030 28 6 -0.000000115 0.000000601 0.000000159 29 6 -0.000000052 0.000001011 0.000000369 30 6 0.000000157 0.000001131 0.000000470 31 6 0.000000204 0.000000887 0.000000475 32 1 0.000000860 -0.000001015 0.000000260 33 1 0.000000810 0.000000199 0.000000732 34 1 -0.000000135 -0.000000112 -0.000000167 35 1 -0.000000025 0.000000844 0.000000322 36 1 0.000000023 0.000000120 0.000000029 37 1 0.000000059 -0.000000544 -0.000000203 38 1 -0.000000052 -0.000001241 -0.000000524 39 1 -0.000000575 -0.000001299 -0.000000907 40 1 -0.000000497 -0.000000596 -0.000000589 41 1 -0.000000232 0.000000151 -0.000000137 42 1 -0.000000034 0.000001138 0.000000412 43 1 0.000000247 0.000001392 0.000000729 44 1 0.000000560 0.000000431 0.000000538 45 1 0.000000447 0.000000029 0.000000392 46 1 -0.000000685 0.000000532 -0.000000298 47 1 -0.000000677 0.000000970 -0.000000117 48 1 -0.000000556 0.000000990 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000046 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= -8.19D-12 DEPred=-2.08D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.82857741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000037 0.000004 NO Predicted change in Energy=-2.375562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976550 6.695304 2 9 0 -1.994932 10.815062 2.800228 3 9 0 2.386830 9.360412 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203957 5.090588 6 7 0 2.122272 10.931487 5.941105 7 7 0 2.691552 12.622702 4.553002 8 7 0 -0.489684 7.380873 6.490438 9 7 0 3.765476 4.212460 11.970507 10 6 0 3.042659 11.807040 5.579353 11 6 0 1.468288 12.209235 4.271961 12 6 0 -0.110366 10.433907 5.116128 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366030 7.118857 3.456108 16 6 0 -1.475979 7.894148 5.808419 17 6 0 -2.183957 7.277346 8.050467 18 6 0 -0.864673 7.031821 7.769170 19 6 0 2.980412 4.692538 11.260194 20 6 0 0.122898 6.437260 8.679396 21 6 0 -0.115362 6.360410 10.059266 22 6 0 0.815478 5.786782 10.908722 23 6 0 2.015185 5.282241 10.387341 24 6 0 2.268703 5.360249 9.011655 25 6 0 1.328082 5.933240 8.170914 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185284 9.289561 1.978184 28 6 0 1.299775 9.720095 0.665690 29 6 0 0.335908 10.505879 0.054371 30 6 0 -0.782582 10.869138 0.796872 31 6 0 -0.895170 10.438613 2.108434 32 1 0 3.999940 11.861964 6.080450 33 1 0 0.813877 12.605665 3.508088 34 1 0 0.898240 7.980062 5.329391 35 1 0 -2.211522 8.977191 4.142400 36 1 0 -2.733955 7.069980 8.957255 37 1 0 -1.029245 6.767124 10.479604 38 1 0 0.623769 5.734294 11.974972 39 1 0 3.197099 4.969612 8.608939 40 1 0 1.518944 5.987347 7.104985 41 1 0 1.958264 8.675604 2.423280 42 1 0 0.459449 10.823636 -0.974775 43 1 0 -1.569418 11.481995 0.371147 44 1 0 -0.941496 11.084443 4.839075 45 1 0 -0.251445 10.109594 6.148628 46 1 0 -0.485080 6.498886 3.638100 47 1 0 -2.260436 6.516989 3.635706 48 1 0 -1.365577 7.427190 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879319 5.595374 2.844139 0.000000 6 N 5.930894 5.179771 6.185991 3.081551 1.348539 7 N 7.626721 5.320048 5.638812 4.495312 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683480 13.136330 9.004440 10.161496 10 C 7.211360 5.838225 6.160404 4.060329 2.081009 11 C 6.590724 4.012931 5.245931 3.808231 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806262 5.595066 2.957217 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262277 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770317 4.068560 5.337432 19 C 8.183196 11.567644 12.237238 7.970465 9.162648 20 C 3.979691 7.629874 9.467412 4.744954 6.048056 21 C 4.695276 8.721831 10.824947 6.069138 7.046543 22 C 6.069271 9.946340 11.620300 6.955149 7.955143 23 C 6.759253 10.210653 11.199102 6.757364 7.996144 24 C 6.292592 9.301365 9.893382 5.599381 7.131759 25 C 4.977813 7.982410 8.956743 4.461400 6.108651 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922373 2.342254 3.607692 4.795954 4.704997 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998601 6.913346 6.802451 4.783940 3.123112 33 H 6.772224 3.405397 5.056466 4.298941 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239777 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419137 8.734481 11.356801 6.573338 7.301459 38 H 6.765954 10.809612 12.669864 7.977461 8.806258 39 H 7.118197 9.740000 9.730064 5.786200 7.456144 40 H 4.921977 7.361052 7.945273 3.610322 5.606829 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595522 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435040 44 H 4.146932 2.310669 6.149665 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043446 46 H 4.204451 4.648770 5.471444 2.622216 5.176641 47 H 3.462244 4.386564 6.570012 3.939971 5.954553 48 H 4.608827 3.468111 4.877589 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430450 0.000000 9 N 9.176009 11.265206 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952234 0.000000 11 C 2.201448 1.321481 5.662895 11.335479 2.085588 12 C 2.431634 3.599816 3.369514 10.035491 3.470106 13 C 3.293711 4.409001 2.965450 10.001892 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169194 10.357340 6.776707 16 C 4.710673 6.426788 1.304369 8.888138 5.981745 17 C 6.028745 8.035899 2.305422 7.756029 7.344525 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243398 10.390254 6.482229 1.162473 9.104503 20 C 5.629726 7.866689 2.461138 5.389760 6.853452 21 C 6.546832 8.798523 3.730683 4.829849 7.727127 22 C 7.270002 9.520747 4.875019 3.508327 8.343022 23 C 7.189887 9.401029 5.085713 2.591209 8.169789 24 C 6.363051 8.532386 4.248312 3.508925 7.344441 25 C 5.530395 7.726399 2.867737 4.831033 6.645110 26 C 4.018408 4.363597 4.421631 11.335526 4.647800 27 C 4.390741 4.473071 5.177745 11.501342 4.770321 28 C 5.474849 5.047115 6.527006 12.814546 5.615787 29 C 6.166512 5.501607 7.202099 13.905515 6.288477 30 C 5.908062 5.408614 6.683597 13.778473 6.195502 31 C 4.902780 4.859088 5.358745 12.559741 5.424608 32 H 2.100201 2.150279 6.356492 9.657259 1.081898 33 H 3.230222 2.148906 6.155658 12.278858 3.145697 34 H 3.253207 5.037147 1.906146 8.155997 4.393947 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898648 8.925598 3.349417 7.712827 8.198733 37 H 6.918957 9.124513 4.072010 5.633689 8.123646 38 H 8.103325 10.334966 5.833619 3.490891 9.145119 39 H 6.619407 8.676174 4.888210 3.492344 7.480151 40 H 5.114992 7.205245 2.520748 5.645390 6.206294 41 H 4.182225 4.544559 4.920422 10.692765 4.576309 42 H 7.113790 6.226977 8.275438 14.906971 7.113132 43 H 6.704928 6.078239 7.445182 14.691915 6.964360 44 H 3.259530 3.955643 4.080142 10.965265 4.116266 45 H 2.520537 4.186044 2.760345 9.209023 3.749203 46 H 5.634720 6.959106 2.985591 9.629329 6.662574 47 H 6.634063 7.914755 3.468624 10.539989 7.738554 48 H 6.076980 6.932220 4.175830 11.318491 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669243 4.379704 4.263925 3.667474 4.342976 19 C 10.374135 8.959118 8.918851 8.913628 9.256476 20 C 7.385882 5.359523 5.276053 4.929758 5.473959 21 C 8.379117 6.405312 6.522875 6.142223 6.763217 22 C 9.258545 7.483790 7.588471 7.339785 7.878760 23 C 9.256361 7.670940 7.620078 7.537317 7.927658 24 C 8.367435 6.824743 6.587924 6.593405 6.867903 25 C 7.389831 5.626443 5.332761 5.231843 5.558176 26 C 3.299684 2.514486 1.523586 2.534744 2.994861 27 C 3.723709 3.582587 2.532686 3.619729 3.661340 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093165 30 C 4.351841 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211565 6.628145 7.627442 33 H 1.081163 2.855967 3.585268 4.860603 5.904215 34 H 4.396478 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624911 6.561747 6.816848 6.309127 7.040358 38 H 10.098240 8.346799 8.551327 8.271061 8.857051 39 H 8.614541 7.279944 6.928154 7.069163 7.210622 40 H 6.836701 5.136351 4.614102 4.607223 4.787243 41 H 4.017991 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997288 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175700 46 H 6.068403 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868284 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527861 6.852908 6.606898 11.480080 7.760466 32 H 6.767810 7.946086 7.060206 8.903362 7.156353 33 H 5.721306 7.616508 7.214020 11.287454 8.078929 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515006 8.776599 8.662070 13.615030 9.866118 44 H 3.376874 5.133297 5.001510 9.872618 6.121871 45 H 2.554099 3.920870 3.531981 8.118960 4.475595 46 H 2.763860 4.791782 4.182565 8.565562 5.078199 47 H 2.689353 4.480414 4.393033 9.430161 5.579019 48 H 3.434340 5.703709 5.399250 10.233839 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070253 9.022088 7.912764 6.702742 27 C 8.693417 9.600038 9.352073 8.129145 7.045225 28 C 10.076178 10.982950 10.710596 9.465844 8.406513 29 C 10.839118 11.845539 11.699429 10.509336 9.368656 30 C 10.323069 11.429508 11.446310 10.350887 9.121101 31 C 8.969703 10.100045 10.178342 9.135334 7.873684 32 H 7.939382 8.388137 8.110568 7.339035 6.830712 33 H 9.098605 10.063128 10.119279 9.214218 8.156446 34 H 5.101214 5.995520 5.840263 4.722357 3.528243 35 H 6.800789 8.069979 8.397440 7.540844 6.166309 36 H 2.928300 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657045 7.382048 6.399453 42 H 11.916412 12.911784 12.736761 11.526092 10.407408 43 H 11.054617 12.213257 12.313020 11.263451 10.001027 44 H 7.088679 8.245773 8.555160 7.777030 6.541179 45 H 5.419224 6.517938 6.812315 6.091334 4.901681 46 H 6.433291 7.420275 7.299576 6.144502 4.914663 47 H 6.774067 7.930398 8.086416 7.124042 5.812602 48 H 7.826017 8.928282 8.927710 7.816112 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600726 6.418576 7.181764 7.195444 33 H 3.147789 3.670844 4.079441 4.070100 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335465 9.140075 10.509866 11.159186 10.518682 38 H 10.049664 10.625017 12.010139 12.843349 12.381210 39 H 8.134275 8.165554 9.447864 10.583823 10.567434 40 H 5.881503 6.107375 7.446204 8.457415 8.301879 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985970 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732559 5.438118 5.221129 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187452 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025315 4.971967 0.000000 35 H 2.829409 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751255 8.539575 5.213683 5.205115 37 H 9.141898 8.402539 9.278345 5.631263 6.814861 38 H 11.035686 9.148347 10.905961 7.020154 8.938929 39 H 9.429380 7.385277 9.487240 5.010289 8.078604 40 H 7.113876 6.458803 7.565508 2.740241 5.624274 41 H 3.368889 5.262721 4.234597 3.170632 4.520337 42 H 3.389604 7.961746 4.837076 6.929716 6.060440 43 H 2.135748 7.984877 4.096721 6.552637 4.572601 44 H 2.806358 5.153964 2.677121 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246116 7.405611 6.244753 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870490 5.725149 3.737170 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305494 0.000000 38 H 4.707969 2.456689 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083006 7.316520 5.416465 42 H 11.087516 12.242317 13.914897 11.559062 9.476009 43 H 9.723337 11.167036 13.133730 11.532217 9.223541 44 H 6.023971 7.103697 9.055118 8.290416 6.096597 45 H 4.826023 5.525797 7.338633 6.660705 4.587136 46 H 5.803189 6.868351 8.444973 6.372312 4.036963 47 H 5.371118 6.958257 8.858589 7.544012 5.157532 48 H 6.700440 8.105764 9.917402 8.081601 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490532 6.393295 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613199759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000039 0.000008 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2029 956. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1614 1396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000062 0.000000543 0.000000283 2 9 0.000000344 0.000001030 0.000000630 3 9 -0.000000286 0.000000486 -0.000000052 4 8 -0.000000056 -0.000000041 -0.000000096 5 7 0.000000598 -0.000000290 0.000000483 6 7 0.000000528 -0.000000405 0.000000285 7 7 0.000001137 -0.000000458 0.000000583 8 7 -0.000000077 0.000000012 -0.000000213 9 7 -0.000000467 -0.000002024 -0.000001130 10 6 0.000000813 -0.000000625 0.000000245 11 6 0.000000691 -0.000000084 0.000000614 12 6 0.000000485 0.000000230 0.000000350 13 6 0.000000002 0.000000353 0.000000183 14 6 -0.000000137 0.000000525 0.000000102 15 6 -0.000000570 0.000000827 -0.000000092 16 6 -0.000000216 0.000000424 0.000000131 17 6 -0.000000150 0.000000182 0.000000005 18 6 -0.000000169 -0.000000100 -0.000000178 19 6 -0.000000409 -0.000001670 -0.000000947 20 6 -0.000000176 -0.000000553 -0.000000433 21 6 -0.000000126 -0.000000728 -0.000000297 22 6 -0.000000186 -0.000001129 -0.000000539 23 6 -0.000000260 -0.000001362 -0.000000739 24 6 -0.000000425 -0.000001101 -0.000000707 25 6 -0.000000397 -0.000000694 -0.000000606 26 6 0.000000017 0.000000551 0.000000204 27 6 -0.000000130 0.000000410 0.000000076 28 6 -0.000000204 0.000000680 0.000000099 29 6 0.000000010 0.000000960 0.000000361 30 6 0.000000139 0.000001112 0.000000576 31 6 0.000000110 0.000000937 0.000000451 32 1 0.000000860 -0.000001021 0.000000262 33 1 0.000000792 0.000000277 0.000000649 34 1 -0.000000160 -0.000000115 -0.000000125 35 1 -0.000000002 0.000000889 0.000000317 36 1 -0.000000062 0.000000113 0.000000005 37 1 0.000000035 -0.000000612 -0.000000184 38 1 -0.000000092 -0.000001267 -0.000000531 39 1 -0.000000568 -0.000001266 -0.000000931 40 1 -0.000000445 -0.000000591 -0.000000559 41 1 -0.000000257 0.000000158 -0.000000111 42 1 -0.000000042 0.000001145 0.000000407 43 1 0.000000248 0.000001396 0.000000710 44 1 0.000000580 0.000000428 0.000000622 45 1 0.000000462 0.000000004 0.000000311 46 1 -0.000000647 0.000000534 -0.000000285 47 1 -0.000000646 0.000000971 -0.000000128 48 1 -0.000000552 0.000000960 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000037 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -3.37D-11 DEPred=-2.38D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.89312165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14146 D30 0.92729 -0.00000 0.00000 -0.00001 -0.00001 0.92729 D31 3.04347 -0.00000 0.00000 -0.00001 -0.00001 3.04347 D32 -1.12613 -0.00000 0.00000 -0.00001 -0.00001 -1.12614 D33 3.05567 -0.00000 0.00000 -0.00001 -0.00001 3.05566 D34 -1.11134 -0.00000 0.00000 -0.00001 -0.00001 -1.11134 D35 1.00224 -0.00000 0.00000 -0.00001 -0.00001 1.00223 D36 -1.13918 0.00000 0.00000 -0.00001 -0.00001 -1.13918 D37 0.97700 0.00000 0.00000 -0.00001 -0.00001 0.97700 D38 3.09058 -0.00000 0.00000 -0.00001 -0.00001 3.09058 D39 -1.05418 -0.00000 0.00000 -0.00000 -0.00000 -1.05419 D40 1.07412 -0.00000 0.00000 -0.00000 -0.00000 1.07412 D41 3.13849 0.00000 0.00000 -0.00000 -0.00000 3.13849 D42 3.11861 -0.00000 0.00000 -0.00000 -0.00000 3.11861 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02811 0.00000 0.00000 -0.00000 -0.00000 1.02810 D45 1.01244 -0.00000 0.00000 -0.00000 -0.00000 1.01243 D46 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 -0.00000 -0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 0.00000 0.00000 -0.01194 D49 -3.13821 -0.00000 0.00000 0.00000 0.00000 -3.13821 D50 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 -0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 0.00000 0.00000 0.00000 0.00000 -2.11154 D53 1.04537 0.00000 0.00000 0.00000 0.00000 1.04537 D54 1.00726 0.00000 0.00000 -0.00000 -0.00000 1.00726 D55 3.10225 -0.00000 0.00000 -0.00000 -0.00000 3.10225 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13042 -0.00000 0.00000 -0.00000 -0.00000 -1.13042 D58 0.96457 -0.00000 0.00000 -0.00000 -0.00000 0.96457 D59 3.05524 0.00000 0.00000 -0.00000 -0.00000 3.05524 D60 3.08694 -0.00000 0.00000 -0.00000 -0.00000 3.08693 D61 -1.10126 -0.00000 0.00000 -0.00000 -0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 -0.00000 -0.00000 0.98940 D63 2.36321 0.00000 0.00000 0.00001 0.00001 2.36322 D64 -0.80572 0.00000 0.00000 0.00000 0.00000 -0.80572 D65 -1.77100 0.00000 0.00000 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D84 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D85 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 -0.00000 -0.00000 -3.11739 D88 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D89 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00352 -0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D99 3.13780 0.00000 0.00000 0.00000 0.00000 3.13780 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 -0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 -0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.387440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976551 6.695307 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386819 9.360398 -0.036209 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111864 11.203954 5.090587 6 7 0 2.122268 10.931488 5.941119 7 7 0 2.691581 12.622673 4.552995 8 7 0 -0.489686 7.380883 6.490442 9 7 0 3.765484 4.212472 11.970505 10 6 0 3.042669 11.807024 5.579363 11 6 0 1.468316 12.209215 4.271948 12 6 0 -0.110364 10.433915 5.116124 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366041 7.118865 3.456113 16 6 0 -1.475981 7.894157 5.808424 17 6 0 -2.183961 7.277344 8.050469 18 6 0 -0.864675 7.031824 7.769173 19 6 0 2.980418 4.692547 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115384 6.360365 10.059261 22 6 0 0.815459 5.786739 10.908715 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268727 5.360302 9.011661 25 6 0 1.328103 5.933291 8.170921 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720086 0.665686 29 6 0 0.335901 10.505871 0.054366 30 6 0 -0.782587 10.869135 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999945 11.861945 6.080469 33 1 0 0.813917 12.605640 3.508061 34 1 0 0.898236 7.980068 5.329393 35 1 0 -2.211526 8.977202 4.142406 36 1 0 -2.733959 7.069975 8.957255 37 1 0 -1.029286 6.767038 10.479597 38 1 0 0.623733 5.734214 11.974961 39 1 0 3.197141 4.969704 8.608949 40 1 0 1.518983 5.987432 7.104996 41 1 0 1.958256 8.675598 2.423278 42 1 0 0.459441 10.823625 -0.974781 43 1 0 -1.569422 11.481992 0.371143 44 1 0 -0.941489 11.084455 4.839069 45 1 0 -0.251448 10.109604 6.148625 46 1 0 -0.485090 6.498893 3.638102 47 1 0 -2.260447 6.516999 3.635715 48 1 0 -1.365592 7.427198 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441311 3.879327 5.595377 2.844134 0.000000 6 N 5.930893 5.179779 6.186013 3.081556 1.348539 7 N 7.626731 5.320062 5.638803 4.495295 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683480 13.136325 9.004437 10.161485 10 C 7.211361 5.838237 6.160418 4.060323 2.081009 11 C 6.590738 4.012944 5.245915 3.808212 1.344537 12 C 4.083926 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333739 9.519742 4.973230 5.919597 18 C 2.540648 6.346718 8.770317 4.068561 5.337433 19 C 8.183197 11.567644 12.237234 7.970463 9.162639 20 C 3.979691 7.629876 9.467410 4.744954 6.048054 21 C 4.695275 8.721849 10.824959 6.069153 7.046574 22 C 6.069271 9.946355 11.620309 6.955161 7.955168 23 C 6.759254 10.210654 11.199098 6.757363 7.996136 24 C 6.292594 9.301353 9.893364 5.599363 7.131719 25 C 4.977815 7.982397 8.956725 4.461380 6.108609 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998599 6.913358 6.802475 4.783937 3.123112 33 H 6.772245 3.405411 5.056428 4.298917 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036986 6.843337 37 H 4.419135 8.734513 11.356824 6.573365 7.301518 38 H 6.765952 10.809635 12.669881 7.977480 8.806300 39 H 7.118199 9.739977 9.730034 5.786170 7.456080 40 H 4.921982 7.361026 7.945241 3.610279 5.606754 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146950 2.310669 6.149662 3.359328 2.072149 45 H 3.494186 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648765 5.471438 2.622217 5.176638 47 H 3.462234 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430437 0.000000 9 N 9.175992 11.265176 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952205 0.000000 11 C 2.201448 1.321481 5.662887 11.335460 2.085588 12 C 2.431634 3.599816 3.369516 10.035491 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891126 2.475606 10.044320 5.723871 15 C 5.734078 6.925269 3.169196 10.357343 6.776706 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028742 8.035905 2.305422 7.756031 7.344523 18 C 5.241277 7.365348 1.377538 6.858448 6.547147 19 C 8.243382 10.390228 6.482230 1.162473 9.104476 20 C 5.629716 7.866678 2.461138 5.389761 6.853438 21 C 6.546857 8.798552 3.730687 4.829848 7.727152 22 C 7.270021 9.520768 4.875022 3.508327 8.343039 23 C 7.189872 9.401007 5.085714 2.591209 8.169766 24 C 6.363001 8.532323 4.248309 3.508925 7.344377 25 C 5.530342 7.726338 2.867733 4.831033 6.645047 26 C 4.018422 4.363596 4.421631 11.335524 4.647808 27 C 4.390760 4.473062 5.177744 11.501338 4.770331 28 C 5.474870 5.047111 6.527005 12.814542 5.615802 29 C 6.166532 5.501612 7.202098 13.905512 6.288495 30 C 5.908078 5.408625 6.683597 13.778471 6.195520 31 C 4.902793 4.859097 5.358745 12.559740 5.424621 32 H 2.100200 2.150279 6.356476 9.657222 1.081898 33 H 3.230222 2.148906 6.155652 12.278842 3.145697 34 H 3.253204 5.037128 1.906144 8.155995 4.393935 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898645 8.925607 3.349417 7.712831 8.198733 37 H 6.919011 9.124578 4.072018 5.633688 8.123704 38 H 8.103364 10.335010 5.833624 3.490891 9.145160 39 H 6.619330 8.676076 4.888205 3.492345 7.480054 40 H 5.114905 7.205146 2.520740 5.645390 6.206193 41 H 4.182242 4.544542 4.920420 10.692760 4.576314 42 H 7.113811 6.226984 8.275438 14.906968 7.113152 43 H 6.704943 6.078255 7.445182 14.691914 6.964379 44 H 3.259528 3.955648 4.080148 10.965269 4.116267 45 H 2.520532 4.186045 2.760347 9.209028 3.749200 46 H 5.634723 6.959091 2.985594 9.629333 6.662569 47 H 6.634063 7.914749 3.468625 10.539991 7.738551 48 H 6.076988 6.932216 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206920 4.782689 4.811653 3.912250 4.669284 18 C 6.669244 4.379711 4.263928 3.667474 4.342975 19 C 10.374118 8.959119 8.918851 8.913629 9.256479 20 C 7.385878 5.359529 5.276055 4.929758 5.473958 21 C 8.379149 6.405344 6.522892 6.142229 6.763212 22 C 9.258570 7.483816 7.588484 7.339789 7.878756 23 C 9.256348 7.670943 7.620079 7.537318 7.927660 24 C 8.367386 6.824721 6.587910 6.593402 6.867911 25 C 7.389782 5.626419 5.332744 5.231839 5.558185 26 C 3.299676 2.514486 1.523586 2.534743 2.994859 27 C 3.723693 3.582587 2.532686 3.619728 3.661339 28 C 4.385123 4.722756 3.806953 4.766763 4.653962 29 C 4.687402 5.081902 4.350867 5.121835 5.093161 30 C 4.351845 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627442 33 H 1.081163 2.855968 3.585255 4.860600 5.904203 34 H 4.396461 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125455 5.740525 5.870939 4.948539 5.668877 37 H 8.624976 6.561801 6.816878 6.309138 7.040349 38 H 10.098285 8.346839 8.551348 8.271067 8.857044 39 H 8.614461 7.279905 6.928128 7.069157 7.210634 40 H 6.836616 5.136301 4.614067 4.607215 4.787259 41 H 4.017969 3.823910 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095514 5.347455 44 H 2.719167 1.091206 2.188448 2.810282 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975357 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762391 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983916 8.545678 12.898014 9.538873 30 C 5.869155 8.214592 7.958940 12.719733 9.088215 31 C 4.527862 6.852912 6.606900 11.480080 7.760468 32 H 6.767801 7.946078 7.060193 8.903328 7.156333 33 H 5.721309 7.616526 7.214025 11.287440 8.078929 34 H 2.423584 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825950 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183319 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033557 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893310 42 H 7.638030 10.050811 9.622254 13.915460 10.609269 43 H 6.515007 8.776603 8.662073 13.615029 9.866120 44 H 3.376883 5.133315 5.001523 9.872623 6.121882 45 H 2.554099 3.920881 3.531990 8.118965 4.475604 46 H 2.763860 4.791777 4.182565 8.565566 5.078199 47 H 2.689352 4.480404 4.393028 9.430162 5.579016 48 H 3.434340 5.703705 5.399249 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030057 9.070266 9.022087 7.912749 6.702726 27 C 8.693430 9.600049 9.352071 8.129129 7.045207 28 C 10.076191 10.982961 10.710593 9.465828 8.406496 29 C 10.839132 11.845551 11.699428 10.509321 9.368640 30 C 10.323085 11.429521 11.446310 10.350873 9.121087 31 C 8.969719 10.100059 10.178342 9.135321 7.873670 32 H 7.939402 8.388149 8.110538 7.338962 6.830642 33 H 9.098641 10.063155 10.119269 9.214173 8.156402 34 H 5.101227 5.995531 5.840262 4.722342 3.528224 35 H 6.800795 8.069984 8.397441 7.540840 6.166304 36 H 2.928293 4.248913 5.272146 5.287042 4.290772 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084233 41 H 8.244303 9.036268 8.657042 7.382030 6.399433 42 H 11.916425 12.911795 12.736759 11.526076 10.407392 43 H 11.054633 12.213271 12.313021 11.263437 10.001014 44 H 7.088715 8.245804 8.555167 7.777013 6.541161 45 H 5.419260 6.517969 6.812321 6.091315 4.901658 46 H 6.433285 7.420271 7.299579 6.144513 4.914675 47 H 6.774051 7.930385 8.086416 7.124055 5.812616 48 H 7.826014 8.928280 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181788 7.195465 33 H 3.147770 3.670811 4.079408 4.070078 3.593722 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593965 10.024513 9.210504 37 H 8.335494 9.140101 10.509892 11.159213 10.518711 38 H 10.049685 10.625036 12.010158 12.843369 12.381231 39 H 8.134248 8.165525 9.447835 10.583795 10.567408 40 H 5.881470 6.107341 7.446172 8.457385 8.301850 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732552 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402241 48 H 2.662849 3.187453 3.923815 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025304 4.971948 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751249 8.539597 5.213684 5.205115 37 H 9.141928 8.402593 9.278414 5.631286 6.814873 38 H 11.035708 9.148384 10.906009 7.020170 8.938936 39 H 9.429355 7.385167 9.487166 5.010264 8.078596 40 H 7.113847 6.458695 7.565430 2.740200 5.624265 41 H 3.368889 5.262732 4.234559 3.170632 4.520337 42 H 3.389604 7.961773 4.837055 6.929716 6.060441 43 H 2.135748 7.984899 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246110 7.405608 6.244733 2.639685 3.062175 47 H 4.424435 8.587071 6.821991 3.871227 2.512316 48 H 3.062600 7.870496 5.725135 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763431 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801834 10.083022 7.316489 5.416428 42 H 11.087517 12.242343 13.914917 11.559034 9.475980 43 H 9.723341 11.167066 13.133753 11.532192 9.223514 44 H 6.023991 7.103756 9.055162 8.290382 6.096556 45 H 4.826035 5.525857 7.338676 6.660671 4.587088 46 H 5.803184 6.868341 8.444966 6.372328 4.036986 47 H 5.371107 6.958232 8.858570 7.544034 5.157562 48 H 6.700434 8.105758 9.917397 8.081611 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393288 6.056407 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615252500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000028 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2801 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3047 2474. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000106 0.000000627 0.000000138 2 9 0.000000293 0.000001073 0.000000639 3 9 -0.000000324 0.000000508 -0.000000032 4 8 -0.000000170 0.000000027 -0.000000077 5 7 0.000000717 0.000000066 0.000000345 6 7 0.000000699 -0.000000645 0.000000261 7 7 0.000000703 -0.000000354 0.000000441 8 7 -0.000000278 0.000000008 -0.000000026 9 7 -0.000000420 -0.000002039 -0.000001078 10 6 0.000000817 -0.000000772 0.000000464 11 6 0.000000815 -0.000000056 0.000000515 12 6 0.000000401 0.000000137 0.000000422 13 6 0.000000076 0.000000303 0.000000133 14 6 -0.000000145 0.000000680 0.000000135 15 6 -0.000000505 0.000000746 -0.000000101 16 6 -0.000000043 0.000000336 0.000000006 17 6 0.000000041 0.000000114 -0.000000003 18 6 -0.000000109 -0.000000157 -0.000000154 19 6 -0.000000400 -0.000001722 -0.000000957 20 6 -0.000000245 -0.000000511 -0.000000320 21 6 -0.000000066 -0.000000729 -0.000000402 22 6 -0.000000137 -0.000001094 -0.000000551 23 6 -0.000000399 -0.000001264 -0.000000770 24 6 -0.000000466 -0.000001137 -0.000000793 25 6 -0.000000372 -0.000000777 -0.000000517 26 6 0.000000024 0.000000572 0.000000249 27 6 -0.000000149 0.000000440 0.000000054 28 6 -0.000000115 0.000000601 0.000000156 29 6 -0.000000044 0.000001007 0.000000357 30 6 0.000000133 0.000001135 0.000000502 31 6 0.000000194 0.000000886 0.000000480 32 1 0.000000913 -0.000001001 0.000000282 33 1 0.000000857 0.000000202 0.000000759 34 1 -0.000000134 -0.000000110 -0.000000178 35 1 -0.000000022 0.000000846 0.000000324 36 1 -0.000000011 0.000000115 0.000000045 37 1 0.000000040 -0.000000553 -0.000000196 38 1 -0.000000058 -0.000001248 -0.000000541 39 1 -0.000000588 -0.000001285 -0.000000903 40 1 -0.000000485 -0.000000594 -0.000000581 41 1 -0.000000242 0.000000156 -0.000000137 42 1 -0.000000036 0.000001141 0.000000405 43 1 0.000000249 0.000001393 0.000000722 44 1 0.000000562 0.000000420 0.000000559 45 1 0.000000447 0.000000030 0.000000366 46 1 -0.000000682 0.000000533 -0.000000297 47 1 -0.000000676 0.000000965 -0.000000119 48 1 -0.000000555 0.000000983 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000037 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= -9.55D-12 DEPred=-1.39D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.75099376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000028 0.000004 NO Predicted change in Energy=-1.311368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976551 6.695304 2 9 0 -1.994932 10.815062 2.800228 3 9 0 2.386829 9.360412 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203957 5.090588 6 7 0 2.122272 10.931488 5.941105 7 7 0 2.691552 12.622701 4.553001 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765476 4.212460 11.970507 10 6 0 3.042659 11.807040 5.579353 11 6 0 1.468289 12.209235 4.271961 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366030 7.118857 3.456108 16 6 0 -1.475979 7.894149 5.808419 17 6 0 -2.183957 7.277347 8.050467 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980412 4.692537 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115363 6.360409 10.059266 22 6 0 0.815478 5.786780 10.908721 23 6 0 2.015185 5.282241 10.387341 24 6 0 2.268703 5.360250 9.011655 25 6 0 1.328082 5.933242 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299775 9.720094 0.665690 29 6 0 0.335907 10.505879 0.054370 30 6 0 -0.782582 10.869138 0.796872 31 6 0 -0.895170 10.438612 2.108433 32 1 0 3.999940 11.861964 6.080450 33 1 0 0.813878 12.605664 3.508087 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733954 7.069980 8.957255 37 1 0 -1.029246 6.767121 10.479604 38 1 0 0.623768 5.734292 11.974971 39 1 0 3.197100 4.969614 8.608939 40 1 0 1.518945 5.987349 7.104985 41 1 0 1.958264 8.675604 2.423280 42 1 0 0.459449 10.823636 -0.974776 43 1 0 -1.569419 11.481994 0.371147 44 1 0 -0.941496 11.084443 4.839075 45 1 0 -0.251445 10.109594 6.148627 46 1 0 -0.485080 6.498887 3.638100 47 1 0 -2.260436 6.516989 3.635707 48 1 0 -1.365577 7.427190 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879320 5.595374 2.844139 0.000000 6 N 5.930894 5.179771 6.185991 3.081552 1.348539 7 N 7.626721 5.320048 5.638812 4.495312 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683480 13.136330 9.004440 10.161497 10 C 7.211359 5.838226 6.160404 4.060329 2.081009 11 C 6.590724 4.012931 5.245931 3.808230 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957217 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262277 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770317 4.068561 5.337433 19 C 8.183196 11.567644 12.237239 7.970465 9.162649 20 C 3.979691 7.629874 9.467412 4.744954 6.048056 21 C 4.695276 8.721831 10.824948 6.069139 7.046544 22 C 6.069271 9.946340 11.620300 6.955149 7.955144 23 C 6.759253 10.210653 11.199102 6.757364 7.996144 24 C 6.292592 9.301365 9.893382 5.599380 7.131758 25 C 4.977813 7.982410 8.956743 4.461400 6.108650 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704997 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998601 6.913346 6.802451 4.783940 3.123112 33 H 6.772224 3.405398 5.056465 4.298941 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239777 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419137 8.734482 11.356802 6.573339 7.301461 38 H 6.765954 10.809613 12.669864 7.977462 8.806260 39 H 7.118197 9.739999 9.730064 5.786199 7.456143 40 H 4.921977 7.361052 7.945272 3.610321 5.606828 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595522 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435040 44 H 4.146932 2.310669 6.149665 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648769 5.471444 2.622216 5.176641 47 H 3.462244 4.386564 6.570012 3.939971 5.954553 48 H 4.608827 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441952 6.430450 0.000000 9 N 9.176009 11.265206 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952234 0.000000 11 C 2.201448 1.321481 5.662895 11.335479 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293711 4.409001 2.965450 10.001892 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169194 10.357339 6.776707 16 C 4.710673 6.426787 1.304369 8.888138 5.981745 17 C 6.028745 8.035899 2.305422 7.756029 7.344525 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243399 10.390254 6.482229 1.162473 9.104503 20 C 5.629726 7.866689 2.461138 5.389760 6.853452 21 C 6.546833 8.798524 3.730683 4.829848 7.727128 22 C 7.270003 9.520748 4.875019 3.508327 8.343023 23 C 7.189887 9.401029 5.085713 2.591209 8.169789 24 C 6.363050 8.532385 4.248312 3.508925 7.344440 25 C 5.530394 7.726398 2.867737 4.831033 6.645109 26 C 4.018409 4.363597 4.421631 11.335526 4.647800 27 C 4.390742 4.473070 5.177745 11.501342 4.770321 28 C 5.474850 5.047115 6.527006 12.814547 5.615788 29 C 6.166513 5.501607 7.202099 13.905516 6.288478 30 C 5.908062 5.408614 6.683597 13.778473 6.195503 31 C 4.902780 4.859088 5.358745 12.559741 5.424608 32 H 2.100201 2.150279 6.356492 9.657259 1.081898 33 H 3.230222 2.148906 6.155658 12.278858 3.145697 34 H 3.253207 5.037146 1.906146 8.155997 4.393947 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898648 8.925598 3.349417 7.712827 8.198733 37 H 6.918959 9.124515 4.072010 5.633689 8.123648 38 H 8.103327 10.334968 5.833619 3.490891 9.145121 39 H 6.619406 8.676172 4.888210 3.492344 7.480149 40 H 5.114991 7.205243 2.520748 5.645390 6.206292 41 H 4.182225 4.544558 4.920422 10.692765 4.576309 42 H 7.113790 6.226977 8.275438 14.906972 7.113133 43 H 6.704928 6.078239 7.445182 14.691915 6.964361 44 H 3.259530 3.955643 4.080142 10.965266 4.116266 45 H 2.520537 4.186044 2.760345 9.209024 3.749202 46 H 5.634719 6.959105 2.985591 9.629328 6.662574 47 H 6.634063 7.914755 3.468624 10.539989 7.738554 48 H 6.076980 6.932220 4.175830 11.318491 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669243 4.379704 4.263925 3.667474 4.342976 19 C 10.374135 8.959118 8.918852 8.913628 9.256476 20 C 7.385882 5.359523 5.276053 4.929758 5.473958 21 C 8.379118 6.405313 6.522875 6.142224 6.763217 22 C 9.258546 7.483791 7.588471 7.339785 7.878759 23 C 9.256361 7.670941 7.620079 7.537317 7.927658 24 C 8.367435 6.824742 6.587924 6.593405 6.867903 25 C 7.389831 5.626443 5.332760 5.231843 5.558176 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661341 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585268 4.860603 5.904215 34 H 4.396478 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870936 4.948540 5.668883 37 H 8.624913 6.561748 6.816849 6.309128 7.040358 38 H 10.098242 8.346801 8.551328 8.271061 8.857051 39 H 8.614539 7.279943 6.928154 7.069163 7.210622 40 H 6.836700 5.136351 4.614101 4.607223 4.787243 41 H 4.017991 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175700 46 H 6.068403 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527861 6.852907 6.606898 11.480080 7.760466 32 H 6.767809 7.946085 7.060206 8.903362 7.156352 33 H 5.721306 7.616508 7.214020 11.287454 8.078929 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776599 8.662070 13.615030 9.866118 44 H 3.376874 5.133297 5.001510 9.872618 6.121872 45 H 2.554099 3.920870 3.531981 8.118960 4.475596 46 H 2.763860 4.791781 4.182565 8.565562 5.078198 47 H 2.689353 4.480413 4.393032 9.430161 5.579018 48 H 3.434340 5.703709 5.399250 10.233839 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070253 9.022088 7.912764 6.702742 27 C 8.693417 9.600038 9.352074 8.129145 7.045224 28 C 10.076178 10.982950 10.710596 9.465844 8.406513 29 C 10.839119 11.845540 11.699430 10.509336 9.368656 30 C 10.323069 11.429508 11.446310 10.350887 9.121101 31 C 8.969703 10.100046 10.178342 9.135334 7.873684 32 H 7.939383 8.388138 8.110568 7.339034 6.830711 33 H 9.098607 10.063129 10.119279 9.214217 8.156445 34 H 5.101214 5.995521 5.840263 4.722357 3.528243 35 H 6.800789 8.069979 8.397440 7.540844 6.166309 36 H 2.928300 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657045 7.382048 6.399452 42 H 11.916412 12.911784 12.736761 11.526092 10.407408 43 H 11.054617 12.213258 12.313020 11.263450 10.001027 44 H 7.088680 8.245774 8.555160 7.777030 6.541179 45 H 5.419225 6.517940 6.812315 6.091333 4.901680 46 H 6.433291 7.420275 7.299575 6.144502 4.914663 47 H 6.774066 7.930397 8.086415 7.124042 5.812602 48 H 7.826017 8.928282 8.927710 7.816112 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418577 7.181764 7.195445 33 H 3.147789 3.670843 4.079440 4.070100 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210500 37 H 8.335466 9.140076 10.509867 11.159186 10.518683 38 H 10.049665 10.625018 12.010140 12.843350 12.381211 39 H 8.134274 8.165554 9.447863 10.583822 10.567433 40 H 5.881502 6.107375 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985970 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221129 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187452 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462581 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025315 4.971967 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751255 8.539575 5.213683 5.205115 37 H 9.141899 8.402541 9.278348 5.631263 6.814862 38 H 11.035687 9.148349 10.905963 7.020154 8.938929 39 H 9.429379 7.385275 9.487239 5.010289 8.078604 40 H 7.113876 6.458801 7.565507 2.740240 5.624274 41 H 3.368889 5.262721 4.234596 3.170632 4.520337 42 H 3.389604 7.961747 4.837076 6.929716 6.060440 43 H 2.135748 7.984878 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677121 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246115 7.405611 6.244752 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870490 5.725149 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083006 7.316520 5.416464 42 H 11.087516 12.242317 13.914898 11.559061 9.476009 43 H 9.723337 11.167037 13.133731 11.532216 9.223540 44 H 6.023972 7.103699 9.055120 8.290415 6.096597 45 H 4.826023 5.525799 7.338634 6.660705 4.587135 46 H 5.803189 6.868350 8.444973 6.372312 4.036964 47 H 5.371117 6.958256 8.858588 7.544012 5.157532 48 H 6.700440 8.105764 9.917402 8.081601 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490532 6.393295 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613262023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000027 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000072 0.000000540 0.000000277 2 9 0.000000334 0.000001038 0.000000629 3 9 -0.000000292 0.000000489 -0.000000049 4 8 -0.000000064 -0.000000037 -0.000000092 5 7 0.000000541 -0.000000321 0.000000504 6 7 0.000000543 -0.000000394 0.000000245 7 7 0.000001167 -0.000000440 0.000000604 8 7 -0.000000103 0.000000019 -0.000000231 9 7 -0.000000475 -0.000002015 -0.000001136 10 6 0.000000815 -0.000000610 0.000000241 11 6 0.000000743 -0.000000102 0.000000635 12 6 0.000000483 0.000000217 0.000000360 13 6 0.000000007 0.000000360 0.000000176 14 6 -0.000000146 0.000000543 0.000000113 15 6 -0.000000559 0.000000820 -0.000000091 16 6 -0.000000199 0.000000419 0.000000100 17 6 -0.000000159 0.000000170 0.000000028 18 6 -0.000000181 -0.000000095 -0.000000169 19 6 -0.000000383 -0.000001693 -0.000000926 20 6 -0.000000177 -0.000000558 -0.000000405 21 6 -0.000000130 -0.000000725 -0.000000309 22 6 -0.000000198 -0.000001119 -0.000000531 23 6 -0.000000265 -0.000001357 -0.000000728 24 6 -0.000000419 -0.000001107 -0.000000734 25 6 -0.000000404 -0.000000695 -0.000000609 26 6 0.000000022 0.000000549 0.000000207 27 6 -0.000000134 0.000000414 0.000000071 28 6 -0.000000197 0.000000672 0.000000102 29 6 0.000000007 0.000000963 0.000000362 30 6 0.000000138 0.000001114 0.000000567 31 6 0.000000117 0.000000936 0.000000452 32 1 0.000000839 -0.000001017 0.000000245 33 1 0.000000782 0.000000280 0.000000638 34 1 -0.000000152 -0.000000119 -0.000000127 35 1 -0.000000001 0.000000881 0.000000320 36 1 -0.000000049 0.000000115 -0.000000001 37 1 0.000000040 -0.000000608 -0.000000188 38 1 -0.000000088 -0.000001267 -0.000000528 39 1 -0.000000563 -0.000001267 -0.000000928 40 1 -0.000000449 -0.000000587 -0.000000564 41 1 -0.000000252 0.000000155 -0.000000113 42 1 -0.000000042 0.000001144 0.000000409 43 1 0.000000249 0.000001396 0.000000711 44 1 0.000000576 0.000000430 0.000000614 45 1 0.000000456 0.000000005 0.000000319 46 1 -0.000000651 0.000000532 -0.000000288 47 1 -0.000000649 0.000000970 -0.000000127 48 1 -0.000000553 0.000000962 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000036 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= 3.32D-11 DEPred=-1.31D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.38285803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -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 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.102477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695307 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111864 11.203954 5.090588 6 7 0 2.122268 10.931487 5.941119 7 7 0 2.691580 12.622674 4.552996 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765484 4.212473 11.970505 10 6 0 3.042668 11.807024 5.579363 11 6 0 1.468315 12.209216 4.271950 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366040 7.118864 3.456112 16 6 0 -1.475982 7.894156 5.808423 17 6 0 -2.183961 7.277344 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980418 4.692548 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115382 6.360370 10.059261 22 6 0 0.815461 5.786743 10.908716 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268725 5.360298 9.011660 25 6 0 1.328101 5.933287 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999945 11.861945 6.080469 33 1 0 0.813915 12.605641 3.508064 34 1 0 0.898236 7.980068 5.329392 35 1 0 -2.211525 8.977202 4.142405 36 1 0 -2.733959 7.069974 8.957255 37 1 0 -1.029282 6.767046 10.479597 38 1 0 0.623736 5.734222 11.974962 39 1 0 3.197137 4.969696 8.608948 40 1 0 1.518979 5.987425 7.104995 41 1 0 1.958257 8.675598 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084454 4.839069 45 1 0 -0.251448 10.109603 6.148625 46 1 0 -0.485090 6.498893 3.638101 47 1 0 -2.260447 6.516998 3.635714 48 1 0 -1.365591 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879327 5.595377 2.844134 0.000000 6 N 5.930893 5.179778 6.186012 3.081556 1.348539 7 N 7.626730 5.320062 5.638804 4.495296 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683480 13.136325 9.004437 10.161485 10 C 7.211361 5.838237 6.160418 4.060323 2.081009 11 C 6.590737 4.012943 5.245916 3.808213 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919596 18 C 2.540648 6.346718 8.770316 4.068561 5.337433 19 C 8.183197 11.567644 12.237234 7.970463 9.162638 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721847 10.824957 6.069152 7.046570 22 C 6.069271 9.946353 11.620308 6.955159 7.955164 23 C 6.759254 10.210654 11.199098 6.757362 7.996136 24 C 6.292594 9.301354 9.893366 5.599365 7.131721 25 C 4.977815 7.982398 8.956727 4.461382 6.108612 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675214 32 H 7.998599 6.913358 6.802473 4.783937 3.123112 33 H 6.772244 3.405411 5.056430 4.298919 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843336 37 H 4.419135 8.734510 11.356822 6.573362 7.301512 38 H 6.765952 10.809633 12.669879 7.977478 8.806295 39 H 7.118199 9.739979 9.730037 5.786172 7.456084 40 H 4.921981 7.361028 7.945244 3.610283 5.606760 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364059 2.554662 4.507654 5.765366 5.435048 44 H 4.146950 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648765 5.471438 2.622217 5.176638 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468105 4.877590 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430438 0.000000 9 N 9.175991 11.265176 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952204 0.000000 11 C 2.201448 1.321481 5.662887 11.335460 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357343 6.776706 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035905 2.305422 7.756031 7.344523 18 C 5.241276 7.365347 1.377538 6.858448 6.547147 19 C 8.243381 10.390227 6.482229 1.162473 9.104476 20 C 5.629716 7.866678 2.461138 5.389761 6.853438 21 C 6.546853 8.798548 3.730687 4.829848 7.727148 22 C 7.270017 9.520764 4.875022 3.508327 8.343035 23 C 7.189872 9.401007 5.085714 2.591209 8.169765 24 C 6.363004 8.532326 4.248310 3.508925 7.344380 25 C 5.530346 7.726342 2.867733 4.831033 6.645051 26 C 4.018421 4.363596 4.421631 11.335524 4.647808 27 C 4.390759 4.473063 5.177744 11.501338 4.770331 28 C 5.474869 5.047112 6.527005 12.814542 5.615802 29 C 6.166531 5.501613 7.202098 13.905512 6.288495 30 C 5.908077 5.408625 6.683597 13.778471 6.195519 31 C 4.902792 4.859097 5.358745 12.559739 5.424621 32 H 2.100200 2.150279 6.356476 9.657222 1.081898 33 H 3.230222 2.148906 6.155653 12.278841 3.145697 34 H 3.253204 5.037129 1.906144 8.155995 4.393935 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898645 8.925606 3.349417 7.712831 8.198733 37 H 6.919005 9.124571 4.072017 5.633688 8.123697 38 H 8.103358 10.335004 5.833623 3.490891 9.145154 39 H 6.619335 8.676082 4.888205 3.492345 7.480060 40 H 5.114911 7.205153 2.520741 5.645390 6.206200 41 H 4.182241 4.544543 4.920420 10.692760 4.576314 42 H 7.113810 6.226984 8.275438 14.906968 7.113151 43 H 6.704942 6.078255 7.445182 14.691914 6.964378 44 H 3.259528 3.955648 4.080148 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209027 3.749200 46 H 5.634723 6.959092 2.985594 9.629333 6.662570 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076987 6.932216 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669243 4.379710 4.263928 3.667474 4.342975 19 C 10.374117 8.959118 8.918851 8.913629 9.256479 20 C 7.385877 5.359528 5.276055 4.929758 5.473959 21 C 8.379145 6.405340 6.522890 6.142228 6.763213 22 C 9.258566 7.483813 7.588483 7.339789 7.878756 23 C 9.256347 7.670942 7.620078 7.537318 7.927661 24 C 8.367389 6.824723 6.587911 6.593402 6.867910 25 C 7.389785 5.626420 5.332745 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904204 34 H 4.396462 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948540 5.668877 37 H 8.624970 6.561796 6.816876 6.309137 7.040350 38 H 10.098280 8.346835 8.551346 8.271067 8.857045 39 H 8.614466 7.279908 6.928130 7.069157 7.210633 40 H 6.836622 5.136305 4.614070 4.607216 4.787258 41 H 4.017971 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869155 8.214592 7.958939 12.719733 9.088215 31 C 4.527862 6.852911 6.606900 11.480079 7.760468 32 H 6.767801 7.946078 7.060192 8.903327 7.156333 33 H 5.721309 7.616525 7.214024 11.287440 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776603 8.662072 13.615029 9.866120 44 H 3.376882 5.133314 5.001522 9.872622 6.121881 45 H 2.554099 3.920880 3.531989 8.118964 4.475603 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480405 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912750 6.702727 27 C 8.693429 9.600047 9.352071 8.129130 7.045208 28 C 10.076190 10.982959 10.710593 9.465829 8.406497 29 C 10.839131 11.845550 11.699428 10.509322 9.368641 30 C 10.323083 11.429519 11.446310 10.350874 9.121088 31 C 8.969718 10.100058 10.178342 9.135322 7.873671 32 H 7.939398 8.388145 8.110537 7.338966 6.830646 33 H 9.098637 10.063152 10.119268 9.214176 8.156404 34 H 5.101226 5.995529 5.840261 4.722343 3.528226 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657042 7.382032 6.399435 42 H 11.916424 12.911794 12.736759 11.526077 10.407393 43 H 11.054631 12.213270 12.313020 11.263438 10.001015 44 H 7.088712 8.245801 8.555166 7.777014 6.541162 45 H 5.419256 6.517965 6.812320 6.091316 4.901660 46 H 6.433286 7.420272 7.299579 6.144513 4.914674 47 H 6.774053 7.930387 8.086417 7.124054 5.812615 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600741 6.418597 7.181787 7.195464 33 H 3.147771 3.670813 4.079410 4.070080 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335491 9.140099 10.509889 11.159210 10.518708 38 H 10.049682 10.625034 12.010156 12.843367 12.381229 39 H 8.134250 8.165527 9.447837 10.583797 10.567410 40 H 5.881473 6.107344 7.446175 8.457387 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187453 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971949 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751248 8.539596 5.213684 5.205115 37 H 9.141925 8.402586 9.278408 5.631284 6.814872 38 H 11.035706 9.148378 10.906004 7.020168 8.938935 39 H 9.429357 7.385174 9.487171 5.010266 8.078597 40 H 7.113850 6.458703 7.565436 2.740203 5.624266 41 H 3.368889 5.262732 4.234562 3.170632 4.520337 42 H 3.389604 7.961772 4.837057 6.929716 6.060441 43 H 2.135748 7.984899 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598880 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244734 2.639685 3.062175 47 H 4.424435 8.587071 6.821992 3.871227 2.512316 48 H 3.062600 7.870496 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801832 10.083021 7.316492 5.416431 42 H 11.087517 12.242341 13.914915 11.559036 9.475982 43 H 9.723341 11.167063 13.133750 11.532194 9.223516 44 H 6.023990 7.103751 9.055157 8.290385 6.096559 45 H 4.826034 5.525851 7.338672 6.660673 4.587092 46 H 5.803184 6.868342 8.444967 6.372327 4.036985 47 H 5.371107 6.958234 8.858572 7.544032 5.157560 48 H 6.700434 8.105759 9.917398 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393288 6.056408 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615327840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1707. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1707. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000103 0.000000625 0.000000146 2 9 0.000000294 0.000001071 0.000000641 3 9 -0.000000325 0.000000507 -0.000000031 4 8 -0.000000162 0.000000026 -0.000000081 5 7 0.000000716 0.000000072 0.000000332 6 7 0.000000721 -0.000000654 0.000000303 7 7 0.000000678 -0.000000387 0.000000449 8 7 -0.000000252 0.000000008 -0.000000032 9 7 -0.000000422 -0.000002039 -0.000001080 10 6 0.000000817 -0.000000763 0.000000449 11 6 0.000000823 -0.000000021 0.000000490 12 6 0.000000393 0.000000131 0.000000416 13 6 0.000000081 0.000000298 0.000000145 14 6 -0.000000146 0.000000666 0.000000134 15 6 -0.000000507 0.000000749 -0.000000103 16 6 -0.000000057 0.000000349 0.000000014 17 6 0.000000027 0.000000124 -0.000000009 18 6 -0.000000118 -0.000000159 -0.000000157 19 6 -0.000000410 -0.000001714 -0.000000966 20 6 -0.000000240 -0.000000513 -0.000000323 21 6 -0.000000070 -0.000000731 -0.000000388 22 6 -0.000000125 -0.000001104 -0.000000556 23 6 -0.000000395 -0.000001266 -0.000000771 24 6 -0.000000465 -0.000001135 -0.000000773 25 6 -0.000000360 -0.000000777 -0.000000523 26 6 0.000000021 0.000000572 0.000000249 27 6 -0.000000141 0.000000437 0.000000050 28 6 -0.000000120 0.000000607 0.000000150 29 6 -0.000000044 0.000001004 0.000000361 30 6 0.000000138 0.000001132 0.000000502 31 6 0.000000187 0.000000893 0.000000473 32 1 0.000000912 -0.000001006 0.000000285 33 1 0.000000854 0.000000200 0.000000759 34 1 -0.000000142 -0.000000106 -0.000000177 35 1 -0.000000022 0.000000849 0.000000323 36 1 -0.000000013 0.000000114 0.000000043 37 1 0.000000038 -0.000000555 -0.000000196 38 1 -0.000000061 -0.000001249 -0.000000542 39 1 -0.000000590 -0.000001283 -0.000000905 40 1 -0.000000484 -0.000000594 -0.000000582 41 1 -0.000000243 0.000000156 -0.000000135 42 1 -0.000000036 0.000001141 0.000000406 43 1 0.000000249 0.000001392 0.000000723 44 1 0.000000562 0.000000422 0.000000562 45 1 0.000000450 0.000000030 0.000000368 46 1 -0.000000680 0.000000533 -0.000000296 47 1 -0.000000674 0.000000966 -0.000000119 48 1 -0.000000556 0.000000982 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000034 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -1.50D-11 DEPred=-1.10D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.19441687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.010566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976551 6.695304 2 9 0 -1.994932 10.815062 2.800228 3 9 0 2.386829 9.360411 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203957 5.090588 6 7 0 2.122271 10.931488 5.941105 7 7 0 2.691553 12.622701 4.553001 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765476 4.212460 11.970507 10 6 0 3.042659 11.807039 5.579353 11 6 0 1.468290 12.209235 4.271960 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342777 4.378975 15 6 0 -1.366030 7.118857 3.456108 16 6 0 -1.475979 7.894149 5.808419 17 6 0 -2.183957 7.277347 8.050468 18 6 0 -0.864672 7.031822 7.769171 19 6 0 2.980412 4.692537 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115364 6.360407 10.059266 22 6 0 0.815477 5.786779 10.908721 23 6 0 2.015185 5.282241 10.387341 24 6 0 2.268704 5.360252 9.011655 25 6 0 1.328083 5.933243 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299774 9.720094 0.665690 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782582 10.869138 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999940 11.861963 6.080451 33 1 0 0.813879 12.605663 3.508086 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733955 7.069980 8.957256 37 1 0 -1.029248 6.767118 10.479604 38 1 0 0.623767 5.734288 11.974971 39 1 0 3.197101 4.969617 8.608940 40 1 0 1.518947 5.987352 7.104985 41 1 0 1.958263 8.675604 2.423280 42 1 0 0.459449 10.823635 -0.974776 43 1 0 -1.569419 11.481994 0.371147 44 1 0 -0.941496 11.084444 4.839075 45 1 0 -0.251445 10.109594 6.148627 46 1 0 -0.485080 6.498887 3.638101 47 1 0 -2.260437 6.516990 3.635707 48 1 0 -1.365578 7.427190 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879320 5.595374 2.844139 0.000000 6 N 5.930894 5.179772 6.185992 3.081552 1.348539 7 N 7.626721 5.320049 5.638811 4.495311 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683480 13.136330 9.004440 10.161497 10 C 7.211359 5.838226 6.160404 4.060328 2.081009 11 C 6.590724 4.012932 5.245930 3.808230 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957217 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770317 4.068561 5.337433 19 C 8.183196 11.567644 12.237238 7.970465 9.162649 20 C 3.979691 7.629874 9.467412 4.744954 6.048056 21 C 4.695276 8.721832 10.824948 6.069140 7.046546 22 C 6.069271 9.946341 11.620301 6.955150 7.955146 23 C 6.759253 10.210653 11.199102 6.757364 7.996144 24 C 6.292592 9.301364 9.893381 5.599380 7.131757 25 C 4.977813 7.982409 8.956742 4.461399 6.108649 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998601 6.913347 6.802452 4.783940 3.123112 33 H 6.772225 3.405398 5.056464 4.298940 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239777 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419137 8.734484 11.356803 6.573340 7.301463 38 H 6.765954 10.809614 12.669865 7.977463 8.806261 39 H 7.118197 9.739998 9.730063 5.786198 7.456141 40 H 4.921977 7.361051 7.945271 3.610319 5.606825 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435040 44 H 4.146932 2.310669 6.149665 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648769 5.471444 2.622216 5.176641 47 H 3.462244 4.386564 6.570012 3.939971 5.954553 48 H 4.608827 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176009 11.265205 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952233 0.000000 11 C 2.201448 1.321481 5.662894 11.335479 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293712 4.409000 2.965450 10.001893 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169194 10.357339 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981745 17 C 6.028745 8.035900 2.305422 7.756029 7.344525 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243399 10.390254 6.482229 1.162473 9.104503 20 C 5.629726 7.866689 2.461138 5.389760 6.853452 21 C 6.546834 8.798526 3.730683 4.829848 7.727130 22 C 7.270004 9.520750 4.875019 3.508327 8.343024 23 C 7.189887 9.401029 5.085713 2.591209 8.169789 24 C 6.363049 8.532383 4.248312 3.508925 7.344438 25 C 5.530392 7.726396 2.867737 4.831033 6.645107 26 C 4.018409 4.363597 4.421631 11.335526 4.647800 27 C 4.390743 4.473070 5.177745 11.501342 4.770321 28 C 5.474850 5.047114 6.527006 12.814547 5.615788 29 C 6.166514 5.501607 7.202099 13.905516 6.288478 30 C 5.908063 5.408615 6.683597 13.778473 6.195504 31 C 4.902781 4.859088 5.358745 12.559741 5.424609 32 H 2.100201 2.150279 6.356491 9.657258 1.081898 33 H 3.230222 2.148906 6.155658 12.278858 3.145697 34 H 3.253207 5.037146 1.906146 8.155997 4.393946 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898647 8.925598 3.349417 7.712827 8.198733 37 H 6.918961 9.124518 4.072010 5.633689 8.123650 38 H 8.103329 10.334970 5.833620 3.490891 9.145123 39 H 6.619403 8.676168 4.888210 3.492344 7.480146 40 H 5.114988 7.205240 2.520748 5.645390 6.206288 41 H 4.182226 4.544557 4.920422 10.692765 4.576309 42 H 7.113791 6.226977 8.275438 14.906972 7.113133 43 H 6.704929 6.078240 7.445182 14.691915 6.964362 44 H 3.259530 3.955644 4.080143 10.965266 4.116266 45 H 2.520537 4.186044 2.760345 9.209024 3.749202 46 H 5.634720 6.959104 2.985591 9.629328 6.662574 47 H 6.634063 7.914754 3.468624 10.539989 7.738554 48 H 6.076980 6.932220 4.175830 11.318491 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206910 4.782678 4.811649 3.912250 4.669289 18 C 6.669243 4.379704 4.263926 3.667474 4.342976 19 C 10.374135 8.959119 8.918852 8.913628 9.256476 20 C 7.385882 5.359524 5.276054 4.929758 5.473958 21 C 8.379120 6.405314 6.522876 6.142224 6.763217 22 C 9.258548 7.483792 7.588472 7.339785 7.878759 23 C 9.256361 7.670941 7.620079 7.537317 7.927658 24 C 8.367433 6.824742 6.587924 6.593405 6.867903 25 C 7.389829 5.626442 5.332760 5.231843 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093164 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396477 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740513 5.870936 4.948540 5.668882 37 H 8.624916 6.561751 6.816850 6.309128 7.040357 38 H 10.098244 8.346803 8.551329 8.271062 8.857050 39 H 8.614537 7.279942 6.928153 7.069163 7.210622 40 H 6.836697 5.136349 4.614100 4.607223 4.787243 41 H 4.017990 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527861 6.852908 6.606898 11.480080 7.760466 32 H 6.767809 7.946085 7.060205 8.903362 7.156352 33 H 5.721306 7.616509 7.214020 11.287454 8.078929 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776599 8.662070 13.615030 9.866118 44 H 3.376874 5.133297 5.001511 9.872619 6.121872 45 H 2.554099 3.920871 3.531981 8.118961 4.475596 46 H 2.763860 4.791781 4.182565 8.565561 5.078198 47 H 2.689353 4.480413 4.393032 9.430160 5.579018 48 H 3.434340 5.703709 5.399250 10.233839 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070254 9.022088 7.912763 6.702741 27 C 8.693418 9.600039 9.352074 8.129145 7.045224 28 C 10.076179 10.982951 10.710596 9.465843 8.406512 29 C 10.839119 11.845540 11.699430 10.509336 9.368655 30 C 10.323070 11.429509 11.446311 10.350886 9.121101 31 C 8.969704 10.100047 10.178342 9.135334 7.873683 32 H 7.939384 8.388139 8.110568 7.339032 6.830709 33 H 9.098608 10.063130 10.119279 9.214216 8.156443 34 H 5.101215 5.995521 5.840263 4.722357 3.528242 35 H 6.800790 8.069979 8.397440 7.540844 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657045 7.382048 6.399452 42 H 11.916413 12.911785 12.736761 11.526091 10.407407 43 H 11.054618 12.213259 12.313020 11.263450 10.001027 44 H 7.088682 8.245776 8.555161 7.777029 6.541178 45 H 5.419227 6.517941 6.812316 6.091333 4.901680 46 H 6.433291 7.420274 7.299575 6.144502 4.914663 47 H 6.774065 7.930396 8.086415 7.124042 5.812602 48 H 7.826016 8.928282 8.927710 7.816112 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418578 7.181765 7.195446 33 H 3.147788 3.670842 4.079439 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335467 9.140077 10.509868 11.159188 10.518684 38 H 10.049665 10.625019 12.010141 12.843351 12.381212 39 H 8.134273 8.165553 9.447862 10.583821 10.567433 40 H 5.881501 6.107373 7.446202 8.457413 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221129 47 H 4.004045 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187452 3.923816 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025314 4.971966 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751254 8.539576 5.213683 5.205115 37 H 9.141900 8.402543 9.278350 5.631264 6.814862 38 H 11.035688 9.148351 10.905965 7.020155 8.938929 39 H 9.429379 7.385272 9.487236 5.010288 8.078604 40 H 7.113875 6.458797 7.565504 2.740239 5.624274 41 H 3.368889 5.262721 4.234594 3.170632 4.520337 42 H 3.389604 7.961748 4.837075 6.929716 6.060440 43 H 2.135748 7.984879 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246115 7.405611 6.244751 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870490 5.725148 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801812 10.083007 7.316519 5.416462 42 H 11.087516 12.242318 13.914898 11.559060 9.476007 43 H 9.723337 11.167038 13.133732 11.532216 9.223539 44 H 6.023972 7.103701 9.055121 8.290414 6.096595 45 H 4.826023 5.525801 7.338636 6.660704 4.587133 46 H 5.803188 6.868350 8.444972 6.372312 4.036964 47 H 5.371117 6.958255 8.858587 7.544012 5.157533 48 H 6.700439 8.105763 9.917401 8.081601 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613303193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2841 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2604 2512. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000065 0.000000543 0.000000269 2 9 0.000000331 0.000001040 0.000000629 3 9 -0.000000294 0.000000491 -0.000000048 4 8 -0.000000071 -0.000000033 -0.000000093 5 7 0.000000531 -0.000000317 0.000000505 6 7 0.000000544 -0.000000397 0.000000232 7 7 0.000001164 -0.000000431 0.000000603 8 7 -0.000000118 0.000000018 -0.000000223 9 7 -0.000000472 -0.000002016 -0.000001133 10 6 0.000000815 -0.000000610 0.000000244 11 6 0.000000758 -0.000000108 0.000000643 12 6 0.000000482 0.000000214 0.000000364 13 6 0.000000008 0.000000362 0.000000170 14 6 -0.000000146 0.000000555 0.000000116 15 6 -0.000000556 0.000000815 -0.000000090 16 6 -0.000000190 0.000000410 0.000000093 17 6 -0.000000145 0.000000163 0.000000026 18 6 -0.000000177 -0.000000095 -0.000000163 19 6 -0.000000373 -0.000001702 -0.000000918 20 6 -0.000000182 -0.000000555 -0.000000397 21 6 -0.000000128 -0.000000725 -0.000000320 22 6 -0.000000205 -0.000001113 -0.000000528 23 6 -0.000000276 -0.000001350 -0.000000729 24 6 -0.000000421 -0.000001108 -0.000000751 25 6 -0.000000407 -0.000000697 -0.000000605 26 6 0.000000022 0.000000551 0.000000210 27 6 -0.000000137 0.000000415 0.000000071 28 6 -0.000000191 0.000000667 0.000000105 29 6 0.000000004 0.000000966 0.000000361 30 6 0.000000137 0.000001115 0.000000563 31 6 0.000000124 0.000000932 0.000000455 32 1 0.000000841 -0.000001016 0.000000245 33 1 0.000000782 0.000000277 0.000000641 34 1 -0.000000147 -0.000000124 -0.000000127 35 1 -0.000000002 0.000000878 0.000000319 36 1 -0.000000045 0.000000115 0.000000002 37 1 0.000000041 -0.000000605 -0.000000189 38 1 -0.000000086 -0.000001267 -0.000000528 39 1 -0.000000562 -0.000001268 -0.000000926 40 1 -0.000000451 -0.000000587 -0.000000564 41 1 -0.000000251 0.000000155 -0.000000114 42 1 -0.000000041 0.000001144 0.000000408 43 1 0.000000248 0.000001396 0.000000712 44 1 0.000000576 0.000000429 0.000000611 45 1 0.000000455 0.000000007 0.000000320 46 1 -0.000000653 0.000000532 -0.000000288 47 1 -0.000000651 0.000000970 -0.000000127 48 1 -0.000000553 0.000000964 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000034 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 2.27D-12 DEPred=-1.01D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.03388717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53645 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54052 -0.00000 0.00000 -0.00001 -0.00001 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00002 -0.00002 -2.64521 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 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0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-9.244436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695306 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111863 11.203954 5.090588 6 7 0 2.122268 10.931487 5.941119 7 7 0 2.691579 12.622675 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765484 4.212473 11.970505 10 6 0 3.042668 11.807024 5.579363 11 6 0 1.468314 12.209217 4.271950 12 6 0 -0.110365 10.433913 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342783 4.378979 15 6 0 -1.366040 7.118864 3.456111 16 6 0 -1.475982 7.894155 5.808423 17 6 0 -2.183961 7.277344 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980418 4.692548 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115381 6.360371 10.059261 22 6 0 0.815462 5.786745 10.908716 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268724 5.360297 9.011660 25 6 0 1.328101 5.933285 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299768 9.720087 0.665686 29 6 0 0.335901 10.505873 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999945 11.861946 6.080469 33 1 0 0.813914 12.605642 3.508065 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733959 7.069974 8.957255 37 1 0 -1.029281 6.767049 10.479597 38 1 0 0.623738 5.734226 11.974962 39 1 0 3.197136 4.969693 8.608947 40 1 0 1.518978 5.987421 7.104994 41 1 0 1.958257 8.675599 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084454 4.839069 45 1 0 -0.251448 10.109602 6.148625 46 1 0 -0.485090 6.498892 3.638101 47 1 0 -2.260446 6.516998 3.635713 48 1 0 -1.365590 7.427197 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879327 5.595377 2.844134 0.000000 6 N 5.930893 5.179778 6.186011 3.081556 1.348539 7 N 7.626730 5.320061 5.638805 4.495296 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683479 13.136325 9.004437 10.161484 10 C 7.211361 5.838236 6.160417 4.060323 2.081009 11 C 6.590737 4.012943 5.245917 3.808214 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919596 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237234 7.970463 9.162638 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721846 10.824957 6.069151 7.046569 22 C 6.069271 9.946352 11.620307 6.955159 7.955163 23 C 6.759254 10.210654 11.199098 6.757362 7.996135 24 C 6.292594 9.301354 9.893366 5.599365 7.131722 25 C 4.977815 7.982399 8.956727 4.461382 6.108613 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684555 3.675214 32 H 7.998599 6.913357 6.802473 4.783937 3.123112 33 H 6.772244 3.405411 5.056432 4.298920 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843336 37 H 4.419135 8.734509 11.356821 6.573361 7.301509 38 H 6.765952 10.809632 12.669878 7.977477 8.806293 39 H 7.118199 9.739980 9.730038 5.786173 7.456086 40 H 4.921981 7.361029 7.945245 3.610284 5.606762 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364059 2.554662 4.507654 5.765366 5.435048 44 H 4.146949 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471439 2.622217 5.176638 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877590 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430438 0.000000 9 N 9.175991 11.265176 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952204 0.000000 11 C 2.201448 1.321481 5.662887 11.335460 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357343 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035904 2.305422 7.756031 7.344523 18 C 5.241276 7.365347 1.377538 6.858448 6.547147 19 C 8.243381 10.390227 6.482229 1.162473 9.104476 20 C 5.629716 7.866678 2.461138 5.389761 6.853437 21 C 6.546852 8.798546 3.730687 4.829848 7.727146 22 C 7.270016 9.520762 4.875022 3.508327 8.343034 23 C 7.189871 9.401007 5.085714 2.591209 8.169765 24 C 6.363005 8.532328 4.248310 3.508925 7.344382 25 C 5.530347 7.726343 2.867733 4.831033 6.645053 26 C 4.018421 4.363596 4.421631 11.335524 4.647808 27 C 4.390758 4.473064 5.177744 11.501338 4.770330 28 C 5.474868 5.047112 6.527005 12.814542 5.615801 29 C 6.166530 5.501613 7.202098 13.905512 6.288494 30 C 5.908077 5.408625 6.683597 13.778471 6.195519 31 C 4.902792 4.859096 5.358745 12.559739 5.424620 32 H 2.100200 2.150279 6.356477 9.657222 1.081898 33 H 3.230222 2.148906 6.155653 12.278841 3.145697 34 H 3.253204 5.037129 1.906144 8.155995 4.393936 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898645 8.925605 3.349417 7.712831 8.198732 37 H 6.919002 9.124568 4.072017 5.633688 8.123694 38 H 8.103356 10.335002 5.833623 3.490891 9.145151 39 H 6.619338 8.676085 4.888206 3.492345 7.480063 40 H 5.114914 7.205156 2.520742 5.645390 6.206204 41 H 4.182240 4.544544 4.920420 10.692760 4.576314 42 H 7.113809 6.226984 8.275438 14.906968 7.113151 43 H 6.704942 6.078254 7.445182 14.691914 6.964378 44 H 3.259528 3.955648 4.080147 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209027 3.749200 46 H 5.634722 6.959093 2.985594 9.629333 6.662570 47 H 6.634063 7.914750 3.468625 10.539992 7.738551 48 H 6.076987 6.932216 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669243 4.379710 4.263927 3.667474 4.342975 19 C 10.374117 8.959118 8.918851 8.913629 9.256479 20 C 7.385877 5.359528 5.276055 4.929758 5.473959 21 C 8.379144 6.405339 6.522889 6.142228 6.763213 22 C 9.258564 7.483812 7.588482 7.339788 7.878757 23 C 9.256347 7.670942 7.620078 7.537318 7.927661 24 C 8.367390 6.824723 6.587911 6.593403 6.867910 25 C 7.389787 5.626421 5.332746 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396462 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125453 5.740524 5.870939 4.948540 5.668877 37 H 8.624967 6.561794 6.816874 6.309136 7.040350 38 H 10.098278 8.346833 8.551345 8.271067 8.857046 39 H 8.614469 7.279909 6.928131 7.069157 7.210633 40 H 6.836625 5.136307 4.614071 4.607216 4.787258 41 H 4.017971 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869155 8.214592 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767801 7.946078 7.060193 8.903328 7.156333 33 H 5.721309 7.616524 7.214024 11.287440 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776603 8.662072 13.615029 9.866119 44 H 3.376882 5.133313 5.001521 9.872621 6.121880 45 H 2.554099 3.920880 3.531988 8.118964 4.475602 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480406 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912750 6.702727 27 C 8.693428 9.600047 9.352071 8.129130 7.045209 28 C 10.076189 10.982959 10.710593 9.465829 8.406498 29 C 10.839130 11.845549 11.699428 10.509322 9.368642 30 C 10.323082 11.429519 11.446310 10.350874 9.121088 31 C 8.969717 10.100057 10.178342 9.135322 7.873671 32 H 7.939396 8.388144 8.110538 7.338968 6.830648 33 H 9.098635 10.063150 10.119268 9.214177 8.156406 34 H 5.101225 5.995529 5.840261 4.722344 3.528226 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657042 7.382032 6.399436 42 H 11.916423 12.911793 12.736759 11.526078 10.407394 43 H 11.054631 12.213269 12.313020 11.263439 10.001015 44 H 7.088710 8.245799 8.555165 7.777015 6.541163 45 H 5.419255 6.517964 6.812320 6.091317 4.901661 46 H 6.433287 7.420272 7.299579 6.144512 4.914674 47 H 6.774054 7.930388 8.086417 7.124054 5.812615 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600741 6.418597 7.181786 7.195464 33 H 3.147772 3.670814 4.079411 4.070081 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335490 9.140097 10.509888 11.159209 10.518707 38 H 10.049681 10.625033 12.010155 12.843366 12.381228 39 H 8.134251 8.165528 9.447838 10.583798 10.567411 40 H 5.881474 6.107345 7.446176 8.457388 8.301854 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971950 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751248 8.539595 5.213684 5.205115 37 H 9.141924 8.402583 9.278405 5.631283 6.814872 38 H 11.035704 9.148375 10.906002 7.020167 8.938935 39 H 9.429358 7.385178 9.487174 5.010267 8.078597 40 H 7.113851 6.458706 7.565439 2.740205 5.624266 41 H 3.368889 5.262732 4.234563 3.170632 4.520337 42 H 3.389604 7.961771 4.837058 6.929716 6.060441 43 H 2.135748 7.984898 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677130 3.641734 2.557117 45 H 4.104362 4.598880 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244735 2.639685 3.062175 47 H 4.424435 8.587071 6.821992 3.871227 2.512316 48 H 3.062601 7.870495 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801831 10.083020 7.316493 5.416432 42 H 11.087517 12.242340 13.914914 11.559037 9.475983 43 H 9.723341 11.167062 13.133749 11.532195 9.223517 44 H 6.023989 7.103749 9.055156 8.290386 6.096561 45 H 4.826033 5.525849 7.338670 6.660674 4.587093 46 H 5.803184 6.868342 8.444967 6.372327 4.036984 47 H 5.371108 6.958235 8.858573 7.544032 5.157558 48 H 6.700435 8.105759 9.917398 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056408 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615353399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1329 708. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000098 0.000000622 0.000000153 2 9 0.000000296 0.000001070 0.000000641 3 9 -0.000000323 0.000000506 -0.000000032 4 8 -0.000000159 0.000000023 -0.000000081 5 7 0.000000716 0.000000064 0.000000334 6 7 0.000000720 -0.000000649 0.000000309 7 7 0.000000686 -0.000000394 0.000000453 8 7 -0.000000245 0.000000012 -0.000000044 9 7 -0.000000425 -0.000002037 -0.000001083 10 6 0.000000816 -0.000000760 0.000000445 11 6 0.000000817 -0.000000017 0.000000488 12 6 0.000000394 0.000000133 0.000000414 13 6 0.000000082 0.000000296 0.000000148 14 6 -0.000000146 0.000000660 0.000000133 15 6 -0.000000508 0.000000751 -0.000000104 16 6 -0.000000057 0.000000354 0.000000020 17 6 0.000000013 0.000000129 -0.000000006 18 6 -0.000000123 -0.000000158 -0.000000161 19 6 -0.000000417 -0.000001709 -0.000000972 20 6 -0.000000236 -0.000000516 -0.000000325 21 6 -0.000000073 -0.000000731 -0.000000381 22 6 -0.000000118 -0.000001109 -0.000000558 23 6 -0.000000388 -0.000001271 -0.000000768 24 6 -0.000000463 -0.000001134 -0.000000761 25 6 -0.000000356 -0.000000776 -0.000000527 26 6 0.000000020 0.000000572 0.000000247 27 6 -0.000000140 0.000000437 0.000000049 28 6 -0.000000123 0.000000610 0.000000149 29 6 -0.000000043 0.000001003 0.000000361 30 6 0.000000139 0.000001132 0.000000503 31 6 0.000000185 0.000000894 0.000000473 32 1 0.000000910 -0.000001007 0.000000285 33 1 0.000000852 0.000000202 0.000000755 34 1 -0.000000145 -0.000000104 -0.000000178 35 1 -0.000000022 0.000000850 0.000000322 36 1 -0.000000014 0.000000113 0.000000041 37 1 0.000000037 -0.000000557 -0.000000196 38 1 -0.000000063 -0.000001249 -0.000000543 39 1 -0.000000590 -0.000001282 -0.000000906 40 1 -0.000000484 -0.000000593 -0.000000582 41 1 -0.000000243 0.000000156 -0.000000134 42 1 -0.000000036 0.000001141 0.000000407 43 1 0.000000249 0.000001392 0.000000723 44 1 0.000000563 0.000000422 0.000000563 45 1 0.000000451 0.000000030 0.000000366 46 1 -0.000000680 0.000000534 -0.000000296 47 1 -0.000000673 0.000000967 -0.000000119 48 1 -0.000000556 0.000000981 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000032 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -2.23D-11 DEPred=-9.24D-12 R= 2.41D+00 Trust test= 2.41D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.86613759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-8.459905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976551 6.695305 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386829 9.360411 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111857 11.203957 5.090588 6 7 0 2.122271 10.931488 5.941106 7 7 0 2.691554 12.622700 4.553001 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765476 4.212460 11.970507 10 6 0 3.042660 11.807039 5.579353 11 6 0 1.468291 12.209234 4.271959 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342777 4.378976 15 6 0 -1.366030 7.118858 3.456109 16 6 0 -1.475979 7.894150 5.808420 17 6 0 -2.183957 7.277347 8.050468 18 6 0 -0.864673 7.031822 7.769171 19 6 0 2.980412 4.692538 11.260194 20 6 0 0.122898 6.437260 8.679396 21 6 0 -0.115365 6.360406 10.059265 22 6 0 0.815476 5.786777 10.908721 23 6 0 2.015185 5.282241 10.387341 24 6 0 2.268705 5.360254 9.011656 25 6 0 1.328084 5.933245 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665689 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782583 10.869137 0.796871 31 6 0 -0.895171 10.438612 2.108433 32 1 0 3.999941 11.861963 6.080452 33 1 0 0.813880 12.605662 3.508085 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211522 8.977192 4.142400 36 1 0 -2.733955 7.069980 8.957256 37 1 0 -1.029249 6.767115 10.479603 38 1 0 0.623765 5.734286 11.974971 39 1 0 3.197103 4.969620 8.608940 40 1 0 1.518948 5.987355 7.104986 41 1 0 1.958263 8.675604 2.423279 42 1 0 0.459448 10.823635 -0.974776 43 1 0 -1.569419 11.481994 0.371147 44 1 0 -0.941495 11.084444 4.839074 45 1 0 -0.251445 10.109595 6.148627 46 1 0 -0.485080 6.498887 3.638101 47 1 0 -2.260437 6.516990 3.635708 48 1 0 -1.365578 7.427191 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879320 5.595374 2.844139 0.000000 6 N 5.930893 5.179772 6.185993 3.081552 1.348539 7 N 7.626721 5.320049 5.638811 4.495310 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683480 13.136330 9.004440 10.161496 10 C 7.211359 5.838227 6.160405 4.060328 2.081009 11 C 6.590725 4.012932 5.245930 3.808229 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346715 8.770317 4.068561 5.337433 19 C 8.183196 11.567644 12.237238 7.970465 9.162649 20 C 3.979691 7.629874 9.467412 4.744954 6.048056 21 C 4.695276 8.721833 10.824949 6.069140 7.046547 22 C 6.069271 9.946341 11.620301 6.955150 7.955147 23 C 6.759253 10.210653 11.199102 6.757364 7.996144 24 C 6.292592 9.301364 9.893381 5.599379 7.131756 25 C 4.977813 7.982409 8.956741 4.461398 6.108648 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998600 6.913347 6.802453 4.783940 3.123112 33 H 6.772226 3.405399 5.056462 4.298939 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419137 8.734485 11.356803 6.573341 7.301465 38 H 6.765954 10.809615 12.669866 7.977463 8.806263 39 H 7.118197 9.739998 9.730062 5.786197 7.456139 40 H 4.921978 7.361050 7.945270 3.610318 5.606823 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146933 2.310669 6.149665 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648769 5.471444 2.622216 5.176641 47 H 3.462243 4.386564 6.570012 3.939971 5.954553 48 H 4.608826 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176008 11.265204 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952232 0.000000 11 C 2.201448 1.321481 5.662894 11.335479 2.085588 12 C 2.431634 3.599816 3.369515 10.035492 3.470106 13 C 3.293712 4.409000 2.965450 10.001893 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925276 3.169194 10.357339 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028745 8.035900 2.305422 7.756030 7.344525 18 C 5.241283 7.365352 1.377538 6.858447 6.547155 19 C 8.243398 10.390253 6.482229 1.162473 9.104502 20 C 5.629725 7.866689 2.461138 5.389760 6.853451 21 C 6.546835 8.798527 3.730683 4.829848 7.727130 22 C 7.270005 9.520750 4.875019 3.508327 8.343025 23 C 7.189886 9.401028 5.085714 2.591209 8.169788 24 C 6.363047 8.532381 4.248312 3.508925 7.344436 25 C 5.530390 7.726393 2.867737 4.831033 6.645105 26 C 4.018410 4.363597 4.421631 11.335526 4.647800 27 C 4.390743 4.473070 5.177745 11.501342 4.770322 28 C 5.474851 5.047114 6.527006 12.814547 5.615789 29 C 6.166514 5.501608 7.202099 13.905516 6.288479 30 C 5.908063 5.408615 6.683597 13.778473 6.195504 31 C 4.902781 4.859089 5.358745 12.559741 5.424609 32 H 2.100201 2.150279 6.356490 9.657257 1.081898 33 H 3.230222 2.148906 6.155658 12.278857 3.145697 34 H 3.253207 5.037145 1.906146 8.155997 4.393946 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898647 8.925598 3.349417 7.712827 8.198733 37 H 6.918963 9.124520 4.072010 5.633688 8.123652 38 H 8.103330 10.334971 5.833620 3.490891 9.145125 39 H 6.619401 8.676165 4.888210 3.492344 7.480143 40 H 5.114985 7.205236 2.520748 5.645390 6.206285 41 H 4.182226 4.544557 4.920422 10.692764 4.576309 42 H 7.113792 6.226978 8.275438 14.906971 7.113134 43 H 6.704930 6.078241 7.445182 14.691915 6.964362 44 H 3.259530 3.955644 4.080143 10.965267 4.116266 45 H 2.520537 4.186044 2.760346 9.209025 3.749202 46 H 5.634720 6.959104 2.985591 9.629328 6.662573 47 H 6.634063 7.914754 3.468624 10.539989 7.738554 48 H 6.076981 6.932220 4.175830 11.318491 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206910 4.782679 4.811649 3.912250 4.669289 18 C 6.669243 4.379705 4.263926 3.667474 4.342976 19 C 10.374134 8.959119 8.918852 8.913628 9.256476 20 C 7.385882 5.359524 5.276054 4.929758 5.473958 21 C 8.379121 6.405316 6.522877 6.142224 6.763216 22 C 9.258549 7.483793 7.588472 7.339785 7.878759 23 C 9.256361 7.670941 7.620079 7.537317 7.927658 24 C 8.367431 6.824741 6.587923 6.593405 6.867903 25 C 7.389827 5.626441 5.332759 5.231842 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619729 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093164 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396476 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624918 6.561753 6.816851 6.309128 7.040357 38 H 10.098245 8.346804 8.551329 8.271062 8.857050 39 H 8.614534 7.279941 6.928152 7.069162 7.210622 40 H 6.836694 5.136347 4.614099 4.607222 4.787244 41 H 4.017989 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527861 6.852908 6.606898 11.480081 7.760466 32 H 6.767809 7.946085 7.060205 8.903361 7.156351 33 H 5.721306 7.616510 7.214020 11.287453 8.078929 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779753 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776599 8.662070 13.615030 9.866118 44 H 3.376875 5.133298 5.001511 9.872619 6.121873 45 H 2.554099 3.920871 3.531982 8.118961 4.475597 46 H 2.763860 4.791781 4.182565 8.565561 5.078198 47 H 2.689353 4.480413 4.393032 9.430160 5.579018 48 H 3.434340 5.703709 5.399250 10.233839 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070255 9.022088 7.912763 6.702741 27 C 8.693418 9.600039 9.352074 8.129144 7.045223 28 C 10.076179 10.982951 10.710596 9.465843 8.406512 29 C 10.839120 11.845541 11.699430 10.509335 9.368655 30 C 10.323071 11.429509 11.446311 10.350886 9.121100 31 C 8.969705 10.100047 10.178342 9.135333 7.873683 32 H 7.939385 8.388139 8.110567 7.339029 6.830706 33 H 9.098610 10.063131 10.119279 9.214215 8.156442 34 H 5.101215 5.995521 5.840263 4.722356 3.528242 35 H 6.800790 8.069979 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657045 7.382047 6.399451 42 H 11.916413 12.911785 12.736761 11.526091 10.407407 43 H 11.054619 12.213259 12.313021 11.263450 10.001026 44 H 7.088683 8.245777 8.555161 7.777029 6.541178 45 H 5.419228 6.517942 6.812316 6.091332 4.901679 46 H 6.433290 7.420274 7.299575 6.144502 4.914664 47 H 6.774065 7.930396 8.086415 7.124043 5.812602 48 H 7.826016 8.928282 8.927710 7.816113 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600728 6.418579 7.181766 7.195447 33 H 3.147787 3.670841 4.079438 4.070098 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335468 9.140078 10.509869 11.159189 10.518685 38 H 10.049666 10.625019 12.010141 12.843351 12.381212 39 H 8.134272 8.165552 9.447861 10.583821 10.567432 40 H 5.881500 6.107372 7.446201 8.457412 8.301876 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221128 47 H 4.004045 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187452 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025314 4.971965 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751254 8.539577 5.213683 5.205115 37 H 9.141901 8.402545 9.278353 5.631265 6.814863 38 H 11.035688 9.148352 10.905967 7.020155 8.938929 39 H 9.429378 7.385268 9.487234 5.010287 8.078604 40 H 7.113874 6.458793 7.565501 2.740238 5.624273 41 H 3.368889 5.262722 4.234593 3.170632 4.520337 42 H 3.389604 7.961749 4.837074 6.929716 6.060440 43 H 2.135748 7.984880 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246115 7.405611 6.244750 2.639682 3.062176 47 H 4.424437 8.587074 6.821997 3.871226 2.512315 48 H 3.062604 7.870491 5.725147 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801813 10.083007 7.316518 5.416461 42 H 11.087516 12.242319 13.914899 11.559059 9.476006 43 H 9.723337 11.167039 13.133733 11.532215 9.223538 44 H 6.023973 7.103703 9.055123 8.290413 6.096594 45 H 4.826024 5.525804 7.338638 6.660703 4.587132 46 H 5.803188 6.868349 8.444972 6.372313 4.036965 47 H 5.371116 6.958254 8.858587 7.544013 5.157534 48 H 6.700439 8.105763 9.917401 8.081601 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613365780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000019 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3291 3008. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000058 0.000000547 0.000000263 2 9 0.000000329 0.000001042 0.000000630 3 9 -0.000000296 0.000000492 -0.000000047 4 8 -0.000000074 -0.000000030 -0.000000094 5 7 0.000000532 -0.000000307 0.000000500 6 7 0.000000548 -0.000000403 0.000000230 7 7 0.000001151 -0.000000427 0.000000598 8 7 -0.000000126 0.000000015 -0.000000213 9 7 -0.000000469 -0.000002017 -0.000001130 10 6 0.000000816 -0.000000613 0.000000249 11 6 0.000000764 -0.000000108 0.000000642 12 6 0.000000480 0.000000212 0.000000367 13 6 0.000000009 0.000000360 0.000000168 14 6 -0.000000145 0.000000562 0.000000117 15 6 -0.000000554 0.000000812 -0.000000090 16 6 -0.000000185 0.000000405 0.000000088 17 6 -0.000000134 0.000000160 0.000000023 18 6 -0.000000173 -0.000000097 -0.000000160 19 6 -0.000000368 -0.000001707 -0.000000914 20 6 -0.000000185 -0.000000552 -0.000000394 21 6 -0.000000125 -0.000000725 -0.000000327 22 6 -0.000000209 -0.000001109 -0.000000528 23 6 -0.000000283 -0.000001346 -0.000000732 24 6 -0.000000422 -0.000001108 -0.000000762 25 6 -0.000000408 -0.000000699 -0.000000601 26 6 0.000000022 0.000000551 0.000000212 27 6 -0.000000137 0.000000416 0.000000071 28 6 -0.000000187 0.000000663 0.000000107 29 6 0.000000002 0.000000968 0.000000361 30 6 0.000000137 0.000001116 0.000000560 31 6 0.000000127 0.000000930 0.000000456 32 1 0.000000843 -0.000001015 0.000000246 33 1 0.000000784 0.000000274 0.000000645 34 1 -0.000000145 -0.000000126 -0.000000127 35 1 -0.000000003 0.000000877 0.000000319 36 1 -0.000000044 0.000000116 0.000000004 37 1 0.000000042 -0.000000604 -0.000000190 38 1 -0.000000084 -0.000001267 -0.000000528 39 1 -0.000000562 -0.000001269 -0.000000924 40 1 -0.000000452 -0.000000587 -0.000000564 41 1 -0.000000251 0.000000155 -0.000000115 42 1 -0.000000041 0.000001144 0.000000408 43 1 0.000000248 0.000001396 0.000000712 44 1 0.000000575 0.000000429 0.000000609 45 1 0.000000454 0.000000007 0.000000322 46 1 -0.000000654 0.000000532 -0.000000289 47 1 -0.000000652 0.000000969 -0.000000127 48 1 -0.000000553 0.000000966 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000592 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 0.000000032 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= -7.73D-12 DEPred=-8.46D-12 R= 9.14D-01 Trust test= 9.14D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.74609248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-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 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.865775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695306 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386821 9.360401 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111863 11.203954 5.090588 6 7 0 2.122268 10.931486 5.941118 7 7 0 2.691578 12.622676 4.552997 8 7 0 -0.489686 7.380881 6.490441 9 7 0 3.765484 4.212473 11.970505 10 6 0 3.042668 11.807025 5.579363 11 6 0 1.468313 12.209217 4.271951 12 6 0 -0.110365 10.433913 5.116125 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352877 8.342783 4.378978 15 6 0 -1.366040 7.118864 3.456111 16 6 0 -1.475981 7.894155 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031823 7.769172 19 6 0 2.980418 4.692548 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115380 6.360373 10.059261 22 6 0 0.815463 5.786747 10.908716 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268724 5.360295 9.011660 25 6 0 1.328100 5.933283 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289557 1.978182 28 6 0 1.299768 9.720087 0.665687 29 6 0 0.335902 10.505873 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999945 11.861946 6.080469 33 1 0 0.813913 12.605642 3.508066 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733959 7.069974 8.957255 37 1 0 -1.029280 6.767052 10.479597 38 1 0 0.623739 5.734228 11.974962 39 1 0 3.197135 4.969690 8.608947 40 1 0 1.518977 5.987419 7.104994 41 1 0 1.958257 8.675599 2.423278 42 1 0 0.459442 10.823628 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941490 11.084454 4.839070 45 1 0 -0.251448 10.109602 6.148625 46 1 0 -0.485089 6.498892 3.638101 47 1 0 -2.260446 6.516997 3.635713 48 1 0 -1.365590 7.427197 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879326 5.595377 2.844134 0.000000 6 N 5.930893 5.179778 6.186011 3.081556 1.348539 7 N 7.626729 5.320061 5.638805 4.495297 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683479 13.136325 9.004437 10.161484 10 C 7.211361 5.838236 6.160417 4.060323 2.081009 11 C 6.590737 4.012943 5.245917 3.808214 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919595 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237234 7.970463 9.162638 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721845 10.824956 6.069150 7.046568 22 C 6.069271 9.946352 11.620307 6.955158 7.955162 23 C 6.759254 10.210653 11.199099 6.757362 7.996135 24 C 6.292594 9.301354 9.893367 5.599366 7.131723 25 C 4.977815 7.982399 8.956728 4.461383 6.108614 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684555 3.675214 32 H 7.998599 6.913357 6.802472 4.783937 3.123112 33 H 6.772243 3.405410 5.056432 4.298920 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843336 37 H 4.419135 8.734508 11.356820 6.573360 7.301507 38 H 6.765952 10.809631 12.669878 7.977477 8.806291 39 H 7.118199 9.739980 9.730039 5.786174 7.456088 40 H 4.921981 7.361030 7.945246 3.610286 5.606765 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364058 2.554662 4.507654 5.765366 5.435048 44 H 4.146949 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471439 2.622217 5.176638 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877589 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430438 0.000000 9 N 9.175991 11.265177 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952205 0.000000 11 C 2.201448 1.321481 5.662887 11.335460 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293716 4.408996 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357343 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035904 2.305422 7.756031 7.344523 18 C 5.241276 7.365347 1.377538 6.858448 6.547147 19 C 8.243381 10.390228 6.482229 1.162473 9.104476 20 C 5.629716 7.866678 2.461138 5.389761 6.853438 21 C 6.546851 8.798545 3.730687 4.829849 7.727145 22 C 7.270015 9.520761 4.875021 3.508327 8.343033 23 C 7.189872 9.401007 5.085714 2.591209 8.169766 24 C 6.363006 8.532330 4.248310 3.508925 7.344384 25 C 5.530348 7.726345 2.867733 4.831033 6.645054 26 C 4.018420 4.363596 4.421631 11.335524 4.647808 27 C 4.390758 4.473064 5.177744 11.501338 4.770330 28 C 5.474868 5.047112 6.527005 12.814543 5.615801 29 C 6.166530 5.501612 7.202098 13.905512 6.288494 30 C 5.908076 5.408624 6.683597 13.778471 6.195518 31 C 4.902791 4.859096 5.358745 12.559739 5.424620 32 H 2.100200 2.150279 6.356477 9.657222 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253204 5.037130 1.906144 8.155995 4.393936 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898645 8.925605 3.349417 7.712831 8.198732 37 H 6.919000 9.124566 4.072016 5.633688 8.123692 38 H 8.103355 10.335000 5.833623 3.490891 9.145150 39 H 6.619340 8.676088 4.888206 3.492345 7.480065 40 H 5.114917 7.205159 2.520742 5.645390 6.206206 41 H 4.182240 4.544544 4.920420 10.692760 4.576314 42 H 7.113808 6.226984 8.275438 14.906968 7.113150 43 H 6.704942 6.078254 7.445182 14.691914 6.964377 44 H 3.259528 3.955647 4.080147 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209026 3.749200 46 H 5.634722 6.959093 2.985594 9.629333 6.662570 47 H 6.634063 7.914750 3.468625 10.539992 7.738551 48 H 6.076987 6.932217 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811652 3.912250 4.669285 18 C 6.669243 4.379710 4.263927 3.667474 4.342976 19 C 10.374118 8.959118 8.918851 8.913629 9.256479 20 C 7.385877 5.359527 5.276054 4.929758 5.473959 21 C 8.379143 6.405338 6.522889 6.142228 6.763213 22 C 9.258564 7.483811 7.588482 7.339788 7.878757 23 C 9.256347 7.670942 7.620078 7.537317 7.927661 24 C 8.367391 6.824724 6.587912 6.593403 6.867910 25 C 7.389788 5.626422 5.332746 5.231839 5.558184 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661339 28 C 4.385125 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904205 34 H 4.396462 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125453 5.740523 5.870939 4.948540 5.668878 37 H 8.624965 6.561792 6.816873 6.309136 7.040351 38 H 10.098276 8.346832 8.551344 8.271066 8.857046 39 H 8.614471 7.279910 6.928132 7.069158 7.210633 40 H 6.836628 5.136309 4.614072 4.607216 4.787257 41 H 4.017972 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997297 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869155 8.214592 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767802 7.946078 7.060193 8.903328 7.156333 33 H 5.721309 7.616524 7.214024 11.287440 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866119 44 H 3.376882 5.133313 5.001521 9.872621 6.121880 45 H 2.554099 3.920880 3.531988 8.118963 4.475602 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480406 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030054 9.070263 9.022087 7.912751 6.702728 27 C 8.693427 9.600046 9.352071 8.129131 7.045210 28 C 10.076188 10.982958 10.710593 9.465830 8.406498 29 C 10.839130 11.845549 11.699428 10.509323 9.368642 30 C 10.323082 11.429518 11.446310 10.350875 9.121089 31 C 8.969716 10.100057 10.178342 9.135323 7.873672 32 H 7.939395 8.388143 8.110538 7.338969 6.830650 33 H 9.098634 10.063149 10.119268 9.214178 8.156407 34 H 5.101224 5.995528 5.840261 4.722344 3.528227 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248914 5.272145 5.287040 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036266 8.657042 7.382033 6.399436 42 H 11.916423 12.911793 12.736759 11.526078 10.407394 43 H 11.054630 12.213269 12.313020 11.263439 10.001016 44 H 7.088709 8.245798 8.555165 7.777015 6.541163 45 H 5.419254 6.517963 6.812320 6.091318 4.901661 46 H 6.433287 7.420272 7.299579 6.144512 4.914674 47 H 6.774054 7.930388 8.086417 7.124054 5.812614 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600741 6.418596 7.181786 7.195463 33 H 3.147772 3.670815 4.079412 4.070081 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210504 37 H 8.335489 9.140097 10.509887 11.159208 10.518706 38 H 10.049681 10.625032 12.010154 12.843365 12.381228 39 H 8.134252 8.165529 9.447839 10.583799 10.567412 40 H 5.881475 6.107346 7.446177 8.457389 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929691 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971950 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751248 8.539595 5.213684 5.205115 37 H 9.141923 8.402582 9.278403 5.631282 6.814871 38 H 11.035704 9.148374 10.906000 7.020167 8.938935 39 H 9.429358 7.385181 9.487175 5.010267 8.078598 40 H 7.113852 6.458709 7.565441 2.740206 5.624267 41 H 3.368889 5.262731 4.234564 3.170632 4.520337 42 H 3.389604 7.961771 4.837058 6.929716 6.060441 43 H 2.135748 7.984897 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677130 3.641734 2.557117 45 H 4.104362 4.598880 3.786524 2.554963 3.024757 46 H 4.246111 7.405608 6.244735 2.639685 3.062175 47 H 4.424435 8.587072 6.821992 3.871227 2.512316 48 H 3.062601 7.870495 5.725137 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801830 10.083019 7.316494 5.416433 42 H 11.087517 12.242339 13.914913 11.559038 9.475984 43 H 9.723340 11.167061 13.133749 11.532196 9.223518 44 H 6.023988 7.103747 9.055154 8.290387 6.096562 45 H 4.826033 5.525847 7.338668 6.660675 4.587095 46 H 5.803184 6.868343 8.444967 6.372327 4.036984 47 H 5.371108 6.958236 8.858574 7.544031 5.157558 48 H 6.700435 8.105760 9.917399 8.081610 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056408 4.762142 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615340573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000019 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3607 3441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000084 0.000000617 0.000000169 2 9 0.000000293 0.000001069 0.000000643 3 9 -0.000000322 0.000000507 -0.000000031 4 8 -0.000000143 0.000000016 -0.000000082 5 7 0.000000655 0.000000015 0.000000343 6 7 0.000000745 -0.000000659 0.000000322 7 7 0.000000728 -0.000000440 0.000000536 8 7 -0.000000225 0.000000005 -0.000000054 9 7 -0.000000478 -0.000002005 -0.000001131 10 6 0.000000829 -0.000000682 0.000000368 11 6 0.000000845 0.000000017 0.000000480 12 6 0.000000383 0.000000134 0.000000405 13 6 0.000000075 0.000000290 0.000000149 14 6 -0.000000148 0.000000653 0.000000134 15 6 -0.000000513 0.000000756 -0.000000101 16 6 -0.000000070 0.000000362 0.000000010 17 6 0.000000004 0.000000132 -0.000000004 18 6 -0.000000130 -0.000000162 -0.000000133 19 6 -0.000000176 -0.000001855 -0.000000754 20 6 -0.000000224 -0.000000526 -0.000000312 21 6 -0.000000098 -0.000000704 -0.000000449 22 6 -0.000000267 -0.000001040 -0.000000503 23 6 -0.000000453 -0.000001236 -0.000000824 24 6 -0.000000441 -0.000001126 -0.000000930 25 6 -0.000000426 -0.000000742 -0.000000544 26 6 0.000000018 0.000000575 0.000000243 27 6 -0.000000133 0.000000435 0.000000043 28 6 -0.000000132 0.000000618 0.000000145 29 6 -0.000000039 0.000000998 0.000000367 30 6 0.000000147 0.000001128 0.000000499 31 6 0.000000179 0.000000899 0.000000469 32 1 0.000000886 -0.000001018 0.000000277 33 1 0.000000832 0.000000210 0.000000745 34 1 -0.000000151 -0.000000104 -0.000000175 35 1 -0.000000021 0.000000853 0.000000322 36 1 -0.000000007 0.000000118 0.000000028 37 1 0.000000064 -0.000000554 -0.000000191 38 1 -0.000000041 -0.000001247 -0.000000507 39 1 -0.000000563 -0.000001314 -0.000000900 40 1 -0.000000481 -0.000000612 -0.000000568 41 1 -0.000000242 0.000000155 -0.000000131 42 1 -0.000000037 0.000001141 0.000000409 43 1 0.000000248 0.000001392 0.000000723 44 1 0.000000566 0.000000422 0.000000564 45 1 0.000000452 0.000000026 0.000000375 46 1 -0.000000676 0.000000532 -0.000000295 47 1 -0.000000670 0.000000969 -0.000000120 48 1 -0.000000555 0.000000980 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000047 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= -1.73D-11 DEPred=-7.87D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.86118275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.324002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976551 6.695303 2 9 0 -1.994933 10.815058 2.800228 3 9 0 2.386835 9.360420 -0.036201 4 8 0 1.081053 8.426428 4.479427 5 7 0 1.111852 11.203958 5.090589 6 7 0 2.122271 10.931487 5.941101 7 7 0 2.691540 12.622712 4.553007 8 7 0 -0.489684 7.380869 6.490436 9 7 0 3.765473 4.212456 11.970507 10 6 0 3.042654 11.807045 5.579352 11 6 0 1.468278 12.209243 4.271967 12 6 0 -0.110368 10.433905 5.116128 13 6 0 -0.055271 9.193676 4.184159 14 6 0 -1.352870 8.342772 4.378973 15 6 0 -1.366025 7.118853 3.456106 16 6 0 -1.475978 7.894145 5.808417 17 6 0 -2.183956 7.277348 8.050467 18 6 0 -0.864672 7.031821 7.769169 19 6 0 2.980410 4.692534 11.260194 20 6 0 0.122899 6.437259 8.679395 21 6 0 -0.115352 6.360432 10.059268 22 6 0 0.815488 5.786802 10.908724 23 6 0 2.015183 5.282239 10.387341 24 6 0 2.268692 5.360224 9.011651 25 6 0 1.328071 5.933217 8.170910 26 6 0 0.068884 9.646685 2.734786 27 6 0 1.185287 9.289564 1.978185 28 6 0 1.299779 9.720099 0.665692 29 6 0 0.335911 10.505883 0.054372 30 6 0 -0.782580 10.869139 0.796872 31 6 0 -0.895169 10.438612 2.108434 32 1 0 3.999936 11.861970 6.080446 33 1 0 0.813862 12.605674 3.508099 34 1 0 0.898242 7.980060 5.329390 35 1 0 -2.211521 8.977186 4.142396 36 1 0 -2.733952 7.069983 8.957256 37 1 0 -1.029226 6.767164 10.479607 38 1 0 0.623787 5.734333 11.974977 39 1 0 3.197079 4.969569 8.608933 40 1 0 1.518926 5.987307 7.104978 41 1 0 1.958268 8.675608 2.423281 42 1 0 0.459453 10.823641 -0.974773 43 1 0 -1.569417 11.481995 0.371148 44 1 0 -0.941500 11.084438 4.839077 45 1 0 -0.251446 10.109589 6.148628 46 1 0 -0.485074 6.498884 3.638099 47 1 0 -2.260431 6.516985 3.635702 48 1 0 -1.365571 7.427187 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441298 3.879318 5.595372 2.844141 0.000000 6 N 5.930892 5.179769 6.185983 3.081549 1.348539 7 N 7.626715 5.320045 5.638814 4.495318 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374985 9 N 9.342828 12.683480 13.136332 9.004441 10.161500 10 C 7.211356 5.838223 6.160398 4.060330 2.081009 11 C 6.590717 4.012928 5.245937 3.808237 1.344537 12 C 4.083909 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712559 3.806262 5.595068 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333730 9.519743 4.973228 5.919585 18 C 2.540648 6.346712 8.770318 4.068560 5.337430 19 C 8.183196 11.567644 12.237240 7.970466 9.162652 20 C 3.979691 7.629872 9.467412 4.744954 6.048055 21 C 4.695276 8.721823 10.824941 6.069131 7.046527 22 C 6.069272 9.946333 11.620295 6.955143 7.955130 23 C 6.759252 10.210652 11.199103 6.757364 7.996146 24 C 6.292591 9.301370 9.893389 5.599388 7.131776 25 C 4.977812 7.982416 8.956750 4.461409 6.108669 26 C 5.260829 2.372493 3.623977 2.357390 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670853 29 C 7.835307 3.614989 2.350868 4.945754 5.143236 30 C 6.922371 2.342254 3.607692 4.795954 4.704995 31 C 5.602066 1.352690 4.066142 3.684555 3.675206 32 H 7.998599 6.913343 6.802442 4.783941 3.123112 33 H 6.772215 3.405395 5.056479 4.298950 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239779 35 H 2.843509 2.286067 6.225145 3.355290 4.111251 36 H 2.447742 7.244359 10.599567 6.036983 6.843323 37 H 4.419138 8.734467 11.356790 6.573325 7.301429 38 H 6.765955 10.809602 12.669855 7.977452 8.806236 39 H 7.118195 9.740010 9.730077 5.786213 7.456173 40 H 4.921975 7.361064 7.945288 3.610341 5.606864 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112192 43 H 7.364052 2.554662 4.507654 5.765365 5.435038 44 H 4.146924 2.310669 6.149665 3.359328 2.072148 45 H 3.494173 3.840471 6.765641 2.719342 2.043446 46 H 4.204454 4.648770 5.471447 2.622216 5.176642 47 H 3.462249 4.386564 6.570014 3.939970 5.954553 48 H 4.608830 3.468112 4.877591 3.358013 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430453 0.000000 9 N 9.176014 11.265214 7.627345 0.000000 10 C 1.320821 1.357194 5.735723 9.952242 0.000000 11 C 2.201448 1.321481 5.662897 11.335485 2.085588 12 C 2.431635 3.599816 3.369514 10.035491 3.470106 13 C 3.293709 4.409003 2.965450 10.001893 4.286420 14 C 4.606332 5.891132 2.475606 10.044319 5.723874 15 C 5.734073 6.925279 3.169193 10.357338 6.776708 16 C 4.710673 6.426788 1.304369 8.888138 5.981746 17 C 6.028743 8.035894 2.305422 7.756029 7.344522 18 C 5.241284 7.365352 1.377538 6.858447 6.547157 19 C 8.243403 10.390262 6.482229 1.162473 9.104511 20 C 5.629727 7.866691 2.461138 5.389760 6.853454 21 C 6.546816 8.798506 3.730681 4.829849 7.727111 22 C 7.269989 9.520734 4.875017 3.508328 8.343009 23 C 7.189890 9.401035 5.085713 2.591209 8.169795 24 C 6.363072 8.532411 4.248313 3.508925 7.344467 25 C 5.530417 7.726423 2.867739 4.831033 6.645136 26 C 4.018404 4.363598 4.421631 11.335526 4.647797 27 C 4.390735 4.473073 5.177745 11.501343 4.770317 28 C 5.474842 5.047116 6.527006 12.814548 5.615782 29 C 6.166506 5.501606 7.202099 13.905516 6.288472 30 C 5.908057 5.408612 6.683597 13.778473 6.195498 31 C 4.902776 4.859086 5.358745 12.559741 5.424604 32 H 2.100200 2.150279 6.356496 9.657269 1.081898 33 H 3.230222 2.148906 6.155660 12.278863 3.145697 34 H 3.253207 5.037153 1.906146 8.155998 4.393950 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898645 8.925591 3.349417 7.712825 8.198730 37 H 6.918927 9.124480 4.072006 5.633690 8.123614 38 H 8.103303 10.334941 5.833617 3.490891 9.145095 39 H 6.619442 8.676215 4.888212 3.492345 7.480193 40 H 5.115032 7.205289 2.520752 5.645391 6.206339 41 H 4.182218 4.544563 4.920423 10.692766 4.576306 42 H 7.113783 6.226975 8.275439 14.906972 7.113126 43 H 6.704924 6.078235 7.445182 14.691916 6.964355 44 H 3.259531 3.955642 4.080141 10.965265 4.116266 45 H 2.520539 4.186044 2.760345 9.209023 3.749203 46 H 5.634717 6.959110 2.985589 9.629326 6.662575 47 H 6.634062 7.914757 3.468623 10.539988 7.738554 48 H 6.076977 6.932223 4.175829 11.318489 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379727 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883109 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206903 4.782672 4.811647 3.912250 4.669292 18 C 6.669241 4.379700 4.263924 3.667474 4.342977 19 C 10.374140 8.959118 8.918852 8.913628 9.256475 20 C 7.385882 5.359520 5.276052 4.929757 5.473958 21 C 8.379100 6.405297 6.522867 6.142221 6.763220 22 C 9.258532 7.483778 7.588464 7.339783 7.878761 23 C 9.256365 7.670940 7.620078 7.537316 7.927657 24 C 8.367456 6.824753 6.587931 6.593407 6.867898 25 C 7.389852 5.626455 5.332768 5.231845 5.558172 26 C 3.299687 2.514486 1.523586 2.534744 2.994862 27 C 3.723714 3.582587 2.532686 3.619729 3.661342 28 C 4.385140 4.722755 3.806953 4.766763 4.653966 29 C 4.687408 5.081901 4.350867 5.121836 5.093166 30 C 4.351841 4.392866 3.848359 4.420317 4.634282 31 C 3.660860 3.108402 2.562017 3.123681 3.613685 32 H 3.130573 4.456892 5.211564 6.628145 7.627441 33 H 1.081163 2.855967 3.585273 4.860605 5.904220 34 H 4.396484 2.661602 1.921875 2.470295 3.062315 35 H 4.899377 2.735878 2.167493 1.093495 2.153894 36 H 8.125433 5.740507 5.870933 4.948540 5.668886 37 H 8.624879 6.561722 6.816834 6.309123 7.040362 38 H 10.098217 8.346781 8.551317 8.271058 8.857054 39 H 8.614575 7.279963 6.928166 7.069166 7.210615 40 H 6.836739 5.136376 4.614118 4.607227 4.787234 41 H 4.017998 3.823910 2.724596 3.859941 3.813284 42 H 5.519593 6.129900 5.434732 6.172668 6.057269 43 H 4.997287 5.073673 4.697669 5.095515 5.347461 44 H 2.719159 1.091206 2.188447 2.810276 4.221220 45 H 3.299674 1.091393 2.176355 2.732482 4.175700 46 H 6.068408 4.220114 2.782951 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862936 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695979 0.000000 20 C 3.594640 2.534340 1.468779 4.227288 0.000000 21 C 4.719461 3.025746 2.501359 3.715892 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846705 8.739653 29 C 6.573670 8.983913 8.545677 12.898017 9.538873 30 C 5.869154 8.214587 7.958937 12.719735 9.088213 31 C 4.527861 6.852906 6.606897 11.480081 7.760465 32 H 6.767811 7.946084 7.060208 8.903372 7.156356 33 H 5.721306 7.616500 7.214017 11.287458 8.078928 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825940 2.737593 2.728295 4.581549 2.162636 38 H 6.862963 5.066172 4.646267 2.673935 3.406736 39 H 6.183324 5.881604 4.632052 2.674487 3.407296 40 H 3.779756 4.033545 2.685833 4.591099 2.151775 41 H 4.885066 7.125894 6.264945 9.746830 6.893312 42 H 7.638030 10.050809 9.622252 13.915464 10.609269 43 H 6.515005 8.776597 8.662069 13.615030 9.866117 44 H 3.376871 5.133289 5.001505 9.872617 6.121868 45 H 2.554098 3.920864 3.531977 8.118959 4.475592 46 H 2.763860 4.791784 4.182565 8.565560 5.078198 47 H 2.689354 4.480418 4.393034 9.430160 5.579019 48 H 3.434340 5.703712 5.399250 10.233838 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030034 9.070247 9.022088 7.912770 6.702749 27 C 8.693410 9.600032 9.352074 8.129153 7.045232 28 C 10.076171 10.982944 10.710596 9.465851 8.406520 29 C 10.839112 11.845533 11.699430 10.509343 9.368663 30 C 10.323062 11.429502 11.446310 10.350893 9.121108 31 C 8.969695 10.100039 10.178342 9.135340 7.873691 32 H 7.939366 8.388124 8.110576 7.339064 6.830740 33 H 9.098588 10.063114 10.119281 9.214237 8.156464 34 H 5.101207 5.995515 5.840263 4.722364 3.528252 35 H 6.800787 8.069977 8.397440 7.540846 6.166311 36 H 2.928303 4.248918 5.272140 5.287029 4.290759 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244285 9.036254 8.657046 7.382056 6.399461 42 H 11.916405 12.911778 12.736761 11.526098 10.407415 43 H 11.054609 12.213251 12.313020 11.263456 10.001034 44 H 7.088664 8.245761 8.555158 7.777039 6.541189 45 H 5.419207 6.517925 6.812313 6.091343 4.901692 46 H 6.433294 7.420277 7.299573 6.144496 4.914657 47 H 6.774073 7.930403 8.086414 7.124035 5.812594 48 H 7.826018 8.928283 8.927709 7.816108 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617304 5.600721 6.418569 7.181756 7.195438 33 H 3.147797 3.670855 4.079453 4.070109 3.593735 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294821 8.306287 9.593963 10.024510 9.210499 37 H 8.335451 9.140063 10.509854 11.159173 10.518668 38 H 10.049654 10.625008 12.010130 12.843340 12.381200 39 H 8.134287 8.165567 9.447876 10.583835 10.567445 40 H 5.881518 6.107391 7.446219 8.457429 8.301892 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321370 3.651482 4.732562 5.438121 5.221131 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187453 3.923817 4.232240 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462576 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025318 4.971974 0.000000 35 H 2.829408 7.117599 4.766676 3.474743 0.000000 36 H 7.850805 8.751253 8.539565 5.213682 5.205116 37 H 9.141884 8.402507 9.278314 5.631251 6.814856 38 H 11.035676 9.148322 10.905938 7.020145 8.938925 39 H 9.429391 7.385324 9.487272 5.010301 8.078608 40 H 7.113890 6.458850 7.565543 2.740261 5.624278 41 H 3.368889 5.262715 4.234609 3.170632 4.520337 42 H 3.389604 7.961738 4.837085 6.929716 6.060440 43 H 2.135748 7.984871 4.096723 6.552637 4.572601 44 H 2.806359 5.153964 2.677117 3.641733 2.557113 45 H 4.104364 4.598885 3.786518 2.554962 3.024764 46 H 4.246117 7.405611 6.244760 2.639680 3.062176 47 H 4.424438 8.587074 6.822001 3.871225 2.512314 48 H 3.062606 7.870488 5.725155 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305503 0.000000 38 H 4.707974 2.456689 0.000000 39 H 6.301603 4.959075 4.305455 0.000000 40 H 4.763412 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801799 10.082997 7.316534 5.416481 42 H 11.087515 12.242304 13.914887 11.559074 9.476022 43 H 9.723335 11.167022 13.133720 11.532228 9.223553 44 H 6.023963 7.103671 9.055099 8.290433 6.096618 45 H 4.826016 5.525769 7.338613 6.660724 4.587160 46 H 5.803191 6.868356 8.444977 6.372303 4.036952 47 H 5.371123 6.958268 8.858598 7.544000 5.157516 48 H 6.700443 8.105766 9.917404 8.081595 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490534 6.393298 6.056415 4.762140 4.403923 47 H 4.891527 6.870338 5.982152 4.904011 4.822616 48 H 3.550591 5.129148 4.542116 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612897806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000035 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000089 0.000000540 0.000000273 2 9 0.000000355 0.000001028 0.000000620 3 9 -0.000000285 0.000000484 -0.000000054 4 8 -0.000000071 -0.000000029 -0.000000087 5 7 0.000000643 -0.000000286 0.000000526 6 7 0.000000450 -0.000000365 0.000000221 7 7 0.000001171 -0.000000381 0.000000506 8 7 -0.000000077 -0.000000007 -0.000000176 9 7 -0.000000436 -0.000002043 -0.000001102 10 6 0.000000801 -0.000000691 0.000000306 11 6 0.000000650 -0.000000169 0.000000649 12 6 0.000000532 0.000000248 0.000000348 13 6 0.000000009 0.000000379 0.000000173 14 6 -0.000000143 0.000000508 0.000000096 15 6 -0.000000570 0.000000837 -0.000000089 16 6 -0.000000291 0.000000440 0.000000114 17 6 -0.000000122 0.000000171 0.000000013 18 6 -0.000000155 -0.000000086 -0.000000203 19 6 -0.000000517 -0.000001600 -0.000001045 20 6 -0.000000186 -0.000000544 -0.000000448 21 6 -0.000000092 -0.000000748 -0.000000273 22 6 -0.000000138 -0.000001152 -0.000000550 23 6 -0.000000246 -0.000001368 -0.000000734 24 6 -0.000000427 -0.000001108 -0.000000640 25 6 -0.000000387 -0.000000704 -0.000000580 26 6 0.000000032 0.000000539 0.000000198 27 6 -0.000000145 0.000000409 0.000000090 28 6 -0.000000197 0.000000675 0.000000091 29 6 0.000000017 0.000000959 0.000000354 30 6 0.000000119 0.000001116 0.000000600 31 6 0.000000099 0.000000942 0.000000448 32 1 0.000000879 -0.000001009 0.000000263 33 1 0.000000813 0.000000282 0.000000654 34 1 -0.000000143 -0.000000131 -0.000000120 35 1 0.000000004 0.000000885 0.000000320 36 1 -0.000000075 0.000000111 0.000000009 37 1 0.000000020 -0.000000619 -0.000000184 38 1 -0.000000097 -0.000001275 -0.000000553 39 1 -0.000000579 -0.000001246 -0.000000926 40 1 -0.000000436 -0.000000580 -0.000000567 41 1 -0.000000261 0.000000157 -0.000000111 42 1 -0.000000042 0.000001146 0.000000403 43 1 0.000000251 0.000001396 0.000000706 44 1 0.000000576 0.000000423 0.000000635 45 1 0.000000456 0.000000006 0.000000298 46 1 -0.000000646 0.000000533 -0.000000286 47 1 -0.000000646 0.000000967 -0.000000130 48 1 -0.000000553 0.000000958 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000051 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 5.05D-11 DEPred=-2.32D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.91613444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 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1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.885146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976550 6.695307 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386819 9.360399 -0.036209 4 8 0 1.081047 8.426431 4.479427 5 7 0 1.111864 11.203953 5.090588 6 7 0 2.122267 10.931487 5.941122 7 7 0 2.691583 12.622670 4.552997 8 7 0 -0.489686 7.380883 6.490441 9 7 0 3.765486 4.212475 11.970505 10 6 0 3.042669 11.807022 5.579366 11 6 0 1.468318 12.209214 4.271949 12 6 0 -0.110365 10.433914 5.116124 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366041 7.118865 3.456112 16 6 0 -1.475982 7.894156 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980420 4.692550 11.260193 20 6 0 0.122898 6.437263 8.679396 21 6 0 -0.115383 6.360367 10.059261 22 6 0 0.815460 5.786741 10.908715 23 6 0 2.015190 5.282249 10.387340 24 6 0 2.268727 5.360303 9.011660 25 6 0 1.328103 5.933290 8.170921 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185276 9.289556 1.978181 28 6 0 1.299767 9.720086 0.665686 29 6 0 0.335900 10.505872 0.054366 30 6 0 -0.782587 10.869135 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999945 11.861943 6.080474 33 1 0 0.813920 12.605638 3.508061 34 1 0 0.898236 7.980068 5.329393 35 1 0 -2.211526 8.977202 4.142406 36 1 0 -2.733960 7.069974 8.957255 37 1 0 -1.029285 6.767040 10.479596 38 1 0 0.623734 5.734217 11.974961 39 1 0 3.197141 4.969703 8.608948 40 1 0 1.518982 5.987430 7.104995 41 1 0 1.958256 8.675598 2.423278 42 1 0 0.459441 10.823626 -0.974781 43 1 0 -1.569423 11.481993 0.371143 44 1 0 -0.941489 11.084456 4.839069 45 1 0 -0.251449 10.109603 6.148624 46 1 0 -0.485091 6.498893 3.638101 47 1 0 -2.260447 6.516998 3.635714 48 1 0 -1.365592 7.427198 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441311 3.879328 5.595378 2.844133 0.000000 6 N 5.930891 5.179780 6.186015 3.081556 1.348539 7 N 7.626730 5.320064 5.638803 4.495293 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374976 9 N 9.342829 12.683479 13.136324 9.004437 10.161482 10 C 7.211360 5.838239 6.160420 4.060322 2.081009 11 C 6.590739 4.012945 5.245914 3.808210 1.344537 12 C 4.083926 3.010027 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806257 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333739 9.519742 4.973230 5.919596 18 C 2.540648 6.346718 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237233 7.970463 9.162636 20 C 3.979691 7.629876 9.467409 4.744953 6.048052 21 C 4.695275 8.721848 10.824958 6.069152 7.046571 22 C 6.069271 9.946354 11.620308 6.955160 7.955164 23 C 6.759254 10.210654 11.199098 6.757362 7.996133 24 C 6.292594 9.301353 9.893364 5.599363 7.131717 25 C 4.977815 7.982397 8.956725 4.461380 6.108608 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588154 4.075574 1.343024 4.033113 4.670860 29 C 7.835311 3.614989 2.350868 4.945754 5.143245 30 C 6.922376 2.342254 3.607692 4.795954 4.705006 31 C 5.602073 1.352690 4.066142 3.684556 3.675216 32 H 7.998597 6.913360 6.802477 4.783936 3.123112 33 H 6.772247 3.405413 5.056425 4.298915 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239768 35 H 2.843511 2.286066 6.225146 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036985 6.843336 37 H 4.419135 8.734512 11.356823 6.573364 7.301515 38 H 6.765952 10.809634 12.669880 7.977479 8.806297 39 H 7.118199 9.739977 9.730034 5.786170 7.456078 40 H 4.921982 7.361026 7.945241 3.610280 5.606754 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112202 43 H 7.364059 2.554662 4.507654 5.765366 5.435050 44 H 4.146951 2.310669 6.149661 3.359328 2.072149 45 H 3.494186 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648764 5.471438 2.622217 5.176637 47 H 3.462234 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468104 4.877590 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430436 0.000000 9 N 9.175987 11.265171 7.627345 0.000000 10 C 1.320821 1.357194 5.735704 9.952199 0.000000 11 C 2.201448 1.321481 5.662885 11.335456 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293717 4.408994 2.965450 10.001891 4.286420 14 C 4.606332 5.891126 2.475606 10.044320 5.723870 15 C 5.734078 6.925268 3.169197 10.357343 6.776706 16 C 4.710666 6.426783 1.304369 8.888139 5.981738 17 C 6.028740 8.035904 2.305422 7.756032 7.344521 18 C 5.241274 7.365346 1.377538 6.858448 6.547144 19 C 8.243378 10.390222 6.482230 1.162473 9.104471 20 C 5.629713 7.866675 2.461138 5.389761 6.853434 21 C 6.546853 8.798548 3.730687 4.829849 7.727147 22 C 7.270016 9.520763 4.875022 3.508328 8.343033 23 C 7.189868 9.401003 5.085714 2.591209 8.169760 24 C 6.362998 8.532319 4.248309 3.508925 7.344373 25 C 5.530340 7.726335 2.867733 4.831033 6.645044 26 C 4.018423 4.363596 4.421631 11.335523 4.647809 27 C 4.390761 4.473062 5.177743 11.501337 4.770332 28 C 5.474872 5.047111 6.527005 12.814542 5.615804 29 C 6.166534 5.501614 7.202098 13.905512 6.288498 30 C 5.908080 5.408627 6.683597 13.778470 6.195522 31 C 4.902794 4.859098 5.358745 12.559739 5.424623 32 H 2.100200 2.150279 6.356474 9.657214 1.081898 33 H 3.230222 2.148906 6.155652 12.278838 3.145697 34 H 3.253204 5.037126 1.906144 8.155995 4.393933 35 H 5.082948 6.123602 3.320578 10.941043 6.138346 36 H 6.898643 8.925606 3.349417 7.712832 8.198731 37 H 6.919006 9.124574 4.072017 5.633688 8.123699 38 H 8.103358 10.335005 5.833624 3.490891 9.145153 39 H 6.619328 8.676072 4.888205 3.492345 7.480050 40 H 5.114904 7.205144 2.520741 5.645390 6.206191 41 H 4.182244 4.544541 4.920420 10.692759 4.576315 42 H 7.113813 6.226985 8.275437 14.906967 7.113154 43 H 6.704945 6.078257 7.445182 14.691913 6.964381 44 H 3.259527 3.955648 4.080148 10.965268 4.116267 45 H 2.520531 4.186045 2.760346 9.209027 3.749200 46 H 5.634723 6.959090 2.985594 9.629334 6.662569 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076989 6.932216 4.175833 11.318496 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206920 4.782689 4.811653 3.912250 4.669285 18 C 6.669242 4.379711 4.263928 3.667474 4.342975 19 C 10.374114 8.959118 8.918851 8.913629 9.256479 20 C 7.385876 5.359528 5.276055 4.929758 5.473959 21 C 8.379146 6.405342 6.522891 6.142228 6.763212 22 C 9.258566 7.483815 7.588484 7.339789 7.878756 23 C 9.256344 7.670942 7.620078 7.537318 7.927661 24 C 8.367383 6.824721 6.587910 6.593402 6.867911 25 C 7.389780 5.626419 5.332744 5.231839 5.558185 26 C 3.299676 2.514486 1.523586 2.534743 2.994859 27 C 3.723692 3.582587 2.532686 3.619728 3.661338 28 C 4.385122 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660865 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585255 4.860600 5.904202 34 H 4.396459 2.661601 1.921875 2.470295 3.062320 35 H 4.899381 2.735876 2.167493 1.093495 2.153895 36 H 8.125455 5.740525 5.870939 4.948539 5.668877 37 H 8.624973 6.561800 6.816877 6.309137 7.040349 38 H 10.098281 8.346837 8.551347 8.271067 8.857045 39 H 8.614459 7.279905 6.928128 7.069157 7.210634 40 H 6.836615 5.136302 4.614068 4.607215 4.787260 41 H 4.017967 3.823910 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997299 5.073673 4.697669 5.095514 5.347455 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068387 4.220114 2.782949 2.168384 1.092501 47 H 6.834457 4.707090 3.511155 2.170166 1.092915 48 H 5.862925 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512409 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573670 8.983916 8.545678 12.898013 9.538873 30 C 5.869155 8.214592 7.958939 12.719732 9.088214 31 C 4.527862 6.852912 6.606900 11.480079 7.760467 32 H 6.767800 7.946076 7.060189 8.903321 7.156329 33 H 5.721309 7.616526 7.214025 11.287437 8.078927 34 H 2.423584 4.171092 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825949 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406737 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033557 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515007 8.776603 8.662073 13.615029 9.866119 44 H 3.376883 5.133315 5.001523 9.872622 6.121882 45 H 2.554099 3.920881 3.531989 8.118964 4.475603 46 H 2.763860 4.791777 4.182565 8.565567 5.078200 47 H 2.689352 4.480405 4.393029 9.430163 5.579016 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030056 9.070265 9.022087 7.912748 6.702726 27 C 8.693429 9.600048 9.352070 8.129128 7.045207 28 C 10.076190 10.982960 10.710592 9.465827 8.406496 29 C 10.839132 11.845550 11.699427 10.509320 9.368640 30 C 10.323084 11.429520 11.446309 10.350872 9.121087 31 C 8.969719 10.100058 10.178342 9.135320 7.873669 32 H 7.939396 8.388142 8.110531 7.338957 6.830639 33 H 9.098639 10.063152 10.119266 9.214171 8.156400 34 H 5.101226 5.995530 5.840261 4.722342 3.528224 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928293 4.248913 5.272146 5.287042 4.290772 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084233 41 H 8.244302 9.036267 8.657041 7.382030 6.399433 42 H 11.916424 12.911794 12.736758 11.526076 10.407392 43 H 11.054632 12.213270 12.313020 11.263437 10.001014 44 H 7.088714 8.245802 8.555166 7.777013 6.541161 45 H 5.419258 6.517967 6.812320 6.091315 4.901659 46 H 6.433286 7.420271 7.299579 6.144513 4.914675 47 H 6.774052 7.930386 8.086417 7.124055 5.812616 48 H 7.826014 8.928281 8.927713 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617321 5.600744 6.418601 7.181790 7.195468 33 H 3.147769 3.670809 4.079406 4.070077 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024513 9.210504 37 H 8.335493 9.140100 10.509891 11.159212 10.518710 38 H 10.049683 10.625035 12.010157 12.843368 12.381230 39 H 8.134248 8.165525 9.447835 10.583795 10.567408 40 H 5.881470 6.107341 7.446172 8.457385 8.301851 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651473 4.732552 5.438111 5.221122 47 H 4.004044 4.723082 5.635243 5.956357 5.402241 48 H 2.662849 3.187453 3.923815 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462598 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025303 4.971946 0.000000 35 H 2.829409 7.117598 4.766683 3.474742 0.000000 36 H 7.850811 8.751246 8.539598 5.213684 5.205115 37 H 9.141927 8.402587 9.278412 5.631285 6.814873 38 H 11.035707 9.148376 10.906006 7.020169 8.938936 39 H 9.429355 7.385163 9.487164 5.010264 8.078597 40 H 7.113848 6.458693 7.565429 2.740200 5.624266 41 H 3.368889 5.262734 4.234557 3.170632 4.520337 42 H 3.389604 7.961776 4.837054 6.929716 6.060441 43 H 2.135748 7.984902 4.096725 6.552637 4.572602 44 H 2.806356 5.153963 2.677132 3.641734 2.557117 45 H 4.104362 4.598879 3.786526 2.554963 3.024755 46 H 4.246110 7.405607 6.244731 2.639685 3.062175 47 H 4.424435 8.587071 6.821991 3.871227 2.512316 48 H 3.062600 7.870496 5.725134 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763431 4.299929 4.958039 2.472622 0.000000 41 H 8.202912 8.801833 10.083021 7.316489 5.416428 42 H 11.087517 12.242342 13.914916 11.559034 9.475980 43 H 9.723341 11.167065 13.133752 11.532192 9.223514 44 H 6.023991 7.103755 9.055160 8.290382 6.096557 45 H 4.826034 5.525855 7.338674 6.660671 4.587089 46 H 5.803184 6.868341 8.444966 6.372329 4.036987 47 H 5.371107 6.958233 8.858571 7.544034 5.157562 48 H 6.700434 8.105759 9.917398 8.081612 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529315 0.000000 45 H 4.562606 7.194310 6.082745 1.772407 0.000000 46 H 3.490527 6.393288 6.056407 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904017 4.822614 48 H 3.550593 5.129143 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615995173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000039 -0.000010 0.000017 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1329 708. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 0.000000638 0.000000127 2 9 0.000000277 0.000001083 0.000000645 3 9 -0.000000332 0.000000512 -0.000000028 4 8 -0.000000189 0.000000035 -0.000000072 5 7 0.000000711 0.000000090 0.000000339 6 7 0.000000742 -0.000000660 0.000000246 7 7 0.000000662 -0.000000346 0.000000439 8 7 -0.000000316 0.000000029 -0.000000030 9 7 -0.000000433 -0.000002028 -0.000001088 10 6 0.000000818 -0.000000798 0.000000504 11 6 0.000000840 -0.000000051 0.000000495 12 6 0.000000385 0.000000117 0.000000439 13 6 0.000000103 0.000000296 0.000000138 14 6 -0.000000155 0.000000704 0.000000146 15 6 -0.000000488 0.000000727 -0.000000108 16 6 0.000000038 0.000000316 0.000000006 17 6 0.000000032 0.000000111 0.000000015 18 6 -0.000000113 -0.000000161 -0.000000184 19 6 -0.000000368 -0.000001753 -0.000000932 20 6 -0.000000244 -0.000000517 -0.000000280 21 6 -0.000000078 -0.000000724 -0.000000413 22 6 -0.000000133 -0.000001092 -0.000000546 23 6 -0.000000415 -0.000001251 -0.000000762 24 6 -0.000000466 -0.000001139 -0.000000819 25 6 -0.000000358 -0.000000786 -0.000000525 26 6 0.000000022 0.000000573 0.000000256 27 6 -0.000000152 0.000000448 0.000000046 28 6 -0.000000104 0.000000590 0.000000166 29 6 -0.000000058 0.000001013 0.000000358 30 6 0.000000140 0.000001137 0.000000479 31 6 0.000000218 0.000000876 0.000000486 32 1 0.000000906 -0.000000997 0.000000274 33 1 0.000000852 0.000000196 0.000000756 34 1 -0.000000138 -0.000000099 -0.000000196 35 1 -0.000000028 0.000000837 0.000000324 36 1 0.000000004 0.000000115 0.000000046 37 1 0.000000041 -0.000000546 -0.000000202 38 1 -0.000000056 -0.000001250 -0.000000537 39 1 -0.000000585 -0.000001286 -0.000000899 40 1 -0.000000495 -0.000000589 -0.000000581 41 1 -0.000000236 0.000000155 -0.000000141 42 1 -0.000000034 0.000001139 0.000000408 43 1 0.000000248 0.000001392 0.000000725 44 1 0.000000560 0.000000422 0.000000545 45 1 0.000000446 0.000000036 0.000000373 46 1 -0.000000692 0.000000534 -0.000000300 47 1 -0.000000682 0.000000965 -0.000000116 48 1 -0.000000557 0.000000986 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000042 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= -2.86D-11 DEPred=-2.89D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.50615627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Quartic linear search produced a step of -0.21280. Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 -0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 -0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 -0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 -0.00000 0.00000 -0.00000 2.19676 R16 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 -0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 -0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 -0.00000 0.00000 0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 -0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.319327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976559 6.695309 2 9 0 -1.994935 10.815063 2.800226 3 9 0 2.386823 9.360405 -0.036207 4 8 0 1.081049 8.426432 4.479427 5 7 0 1.111860 11.203955 5.090588 6 7 0 2.122265 10.931489 5.941119 7 7 0 2.691572 12.622681 4.553000 8 7 0 -0.489685 7.380878 6.490440 9 7 0 3.765481 4.212464 11.970504 10 6 0 3.042663 11.807030 5.579365 11 6 0 1.468308 12.209220 4.271952 12 6 0 -0.110367 10.433912 5.116124 13 6 0 -0.055274 9.193681 4.184158 14 6 0 -1.352875 8.342780 4.378977 15 6 0 -1.366036 7.118861 3.456111 16 6 0 -1.475980 7.894154 5.808422 17 6 0 -2.183957 7.277353 8.050471 18 6 0 -0.864673 7.031826 7.769173 19 6 0 2.980416 4.692541 11.260193 20 6 0 0.122899 6.437263 8.679397 21 6 0 -0.115376 6.360379 10.059262 22 6 0 0.815465 5.786751 10.908717 23 6 0 2.015187 5.282244 10.387340 24 6 0 2.268719 5.360284 9.011658 25 6 0 1.328097 5.933275 8.170919 26 6 0 0.068880 9.646684 2.734783 27 6 0 1.185279 9.289558 1.978181 28 6 0 1.299770 9.720089 0.665687 29 6 0 0.335903 10.505874 0.054367 30 6 0 -0.782586 10.869135 0.796868 31 6 0 -0.895174 10.438612 2.108431 32 1 0 3.999939 11.861953 6.080471 33 1 0 0.813907 12.605644 3.508067 34 1 0 0.898238 7.980067 5.329391 35 1 0 -2.211525 8.977197 4.142403 36 1 0 -2.733954 7.069990 8.957260 37 1 0 -1.029272 6.767065 10.479599 38 1 0 0.623745 5.734237 11.974964 39 1 0 3.197127 4.969673 8.608944 40 1 0 1.518971 5.987406 7.104992 41 1 0 1.958259 8.675601 2.423278 42 1 0 0.459443 10.823629 -0.974780 43 1 0 -1.569422 11.481991 0.371143 44 1 0 -0.941492 11.084451 4.839069 45 1 0 -0.251450 10.109600 6.148624 46 1 0 -0.485085 6.498890 3.638101 47 1 0 -2.260442 6.516993 3.635713 48 1 0 -1.365587 7.427193 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441301 3.879326 5.595377 2.844135 0.000000 6 N 5.930884 5.179778 6.186011 3.081556 1.348539 7 N 7.626720 5.320060 5.638807 4.495298 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374980 9 N 9.342829 12.683482 13.136328 9.004440 10.161491 10 C 7.211351 5.838236 6.160418 4.060324 2.081009 11 C 6.590727 4.012942 5.245918 3.808215 1.344537 12 C 4.083916 3.010026 5.825367 2.419676 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712555 3.806259 5.595066 2.957219 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262274 17 C 1.713058 6.333734 9.519743 4.973228 5.919587 18 C 2.540648 6.346716 8.770317 4.068561 5.337430 19 C 8.183197 11.567646 12.237236 7.970465 9.162643 20 C 3.979691 7.629876 9.467411 4.744955 6.048053 21 C 4.695275 8.721844 10.824956 6.069149 7.046564 22 C 6.069271 9.946351 11.620307 6.955158 7.955160 23 C 6.759254 10.210655 11.199101 6.757364 7.996139 24 C 6.292593 9.301357 9.893371 5.599370 7.131732 25 C 4.977815 7.982401 8.956731 4.461387 6.108622 26 C 5.260831 2.372492 3.623977 2.357390 3.010435 27 C 6.418391 3.621696 2.346591 2.648033 3.654775 28 C 7.588152 4.075574 1.343024 4.033113 4.670859 29 C 7.835309 3.614989 2.350868 4.945754 5.143244 30 C 6.922373 2.342254 3.607692 4.795954 4.705004 31 C 5.602069 1.352690 4.066142 3.684555 3.675214 32 H 7.998590 6.913357 6.802473 4.783939 3.123112 33 H 6.772233 3.405410 5.056434 4.298921 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239771 35 H 2.843509 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244362 10.599566 6.036984 6.843325 37 H 4.419135 8.734504 11.356818 6.573357 7.301499 38 H 6.765953 10.809629 12.669876 7.977475 8.806287 39 H 7.118199 9.739985 9.730045 5.786180 7.456101 40 H 4.921981 7.361034 7.945252 3.610293 5.606777 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112200 43 H 7.364055 2.554662 4.507654 5.765366 5.435048 44 H 4.146938 2.310669 6.149662 3.359328 2.072149 45 H 3.494175 3.840467 6.765643 2.719344 2.043445 46 H 4.204452 4.648766 5.471441 2.622217 5.176639 47 H 3.462243 4.386563 6.570012 3.939971 5.954552 48 H 4.608826 3.468107 4.877592 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430441 0.000000 9 N 9.175998 11.265186 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952214 0.000000 11 C 2.201448 1.321481 5.662889 11.335467 2.085588 12 C 2.431634 3.599816 3.369517 10.035494 3.470106 13 C 3.293716 4.408996 2.965451 10.001893 4.286421 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925271 3.169194 10.357340 6.776707 16 C 4.710666 6.426783 1.304369 8.888139 5.981738 17 C 6.028733 8.035895 2.305422 7.756031 7.344514 18 C 5.241274 7.365345 1.377538 6.858448 6.547145 19 C 8.243388 10.390235 6.482230 1.162473 9.104484 20 C 5.629716 7.866679 2.461138 5.389761 6.853438 21 C 6.546846 8.798540 3.730686 4.829849 7.727140 22 C 7.270013 9.520759 4.875021 3.508328 8.343031 23 C 7.189877 9.401013 5.085714 2.591209 8.169772 24 C 6.363017 8.532341 4.248310 3.508925 7.344396 25 C 5.530358 7.726355 2.867733 4.831033 6.645065 26 C 4.018420 4.363597 4.421632 11.335526 4.647808 27 C 4.390758 4.473065 5.177745 11.501341 4.770331 28 C 5.474867 5.047113 6.527006 12.814545 5.615802 29 C 6.166530 5.501613 7.202099 13.905515 6.288494 30 C 5.908076 5.408625 6.683598 13.778473 6.195518 31 C 4.902791 4.859096 5.358746 12.559742 5.424620 32 H 2.100201 2.150279 6.356480 9.657233 1.081898 33 H 3.230222 2.148906 6.155655 12.278848 3.145697 34 H 3.253206 5.037132 1.906146 8.155997 4.393938 35 H 5.082949 6.123602 3.320578 10.941044 6.138346 36 H 6.898634 8.925593 3.349417 7.712830 8.198721 37 H 6.918990 9.124555 4.072016 5.633688 8.123682 38 H 8.103350 10.334995 5.833623 3.490891 9.145144 39 H 6.619356 8.676106 4.888206 3.492345 7.480085 40 H 5.114932 7.205174 2.520742 5.645390 6.206223 41 H 4.182240 4.544546 4.920421 10.692763 4.576315 42 H 7.113808 6.226984 8.275439 14.906970 7.113151 43 H 6.704941 6.078254 7.445183 14.691916 6.964377 44 H 3.259528 3.955647 4.080148 10.965271 4.116266 45 H 2.520532 4.186045 2.760348 9.209030 3.749200 46 H 5.634723 6.959095 2.985592 9.629330 6.662571 47 H 6.634063 7.914751 3.468622 10.539988 7.738552 48 H 6.076987 6.932219 4.175831 11.318493 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445123 2.965560 2.519009 1.503241 2.479220 17 C 7.206910 4.782680 4.811650 3.912250 4.669289 18 C 6.669240 4.379707 4.263927 3.667474 4.342976 19 C 10.374124 8.959121 8.918853 8.913629 9.256477 20 C 7.385878 5.359527 5.276055 4.929758 5.473958 21 C 8.379138 6.405335 6.522887 6.142227 6.763213 22 C 9.258562 7.483809 7.588481 7.339788 7.878756 23 C 9.256352 7.670944 7.620080 7.537317 7.927658 24 C 8.367401 6.824730 6.587915 6.593403 6.867906 25 C 7.389796 5.626427 5.332750 5.231840 5.558181 26 C 3.299678 2.514486 1.523586 2.534744 2.994860 27 C 3.723696 3.582587 2.532686 3.619729 3.661340 28 C 4.385126 4.722756 3.806953 4.766763 4.653964 29 C 4.687404 5.081901 4.350867 5.121835 5.093164 30 C 4.351846 4.392866 3.848358 4.420317 4.634279 31 C 3.660864 3.108402 2.562017 3.123681 3.613682 32 H 3.130574 4.456891 5.211567 6.628143 7.627443 33 H 1.081163 2.855967 3.585257 4.860600 5.904206 34 H 4.396464 2.661602 1.921875 2.470295 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125442 5.740514 5.870936 4.948540 5.668882 37 H 8.624955 6.561785 6.816870 6.309135 7.040352 38 H 10.098271 8.346828 8.551343 8.271066 8.857046 39 H 8.614486 7.279919 6.928138 7.069158 7.210628 40 H 6.836641 5.136317 4.614078 4.607217 4.787253 41 H 4.017973 3.823911 2.724596 3.859940 3.813283 42 H 5.519589 6.129900 5.434732 6.172667 6.057267 43 H 4.997297 5.073673 4.697669 5.095515 5.347457 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068392 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762441 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749268 10.281205 6.755867 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897537 11.846703 8.739653 29 C 6.573671 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214590 7.958939 12.719735 9.088215 31 C 4.527862 6.852908 6.606899 11.480081 7.760468 32 H 6.767801 7.946070 7.060191 8.903337 7.156335 33 H 5.721307 7.616515 7.214021 11.287445 8.078928 34 H 2.423584 4.171092 3.155875 7.093497 3.768811 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939244 37 H 4.825948 2.737582 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033555 2.685834 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893311 42 H 7.638031 10.050810 9.622253 13.915462 10.609270 43 H 6.515006 8.776600 8.662072 13.615031 9.866120 44 H 3.376880 5.133304 5.001518 9.872624 6.121879 45 H 2.554097 3.920870 3.531985 8.118967 4.475601 46 H 2.763861 4.791782 4.182566 8.565563 5.078199 47 H 2.689353 4.480411 4.393030 9.430159 5.579015 48 H 3.434340 5.703708 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030053 9.070263 9.022089 7.912754 6.702731 27 C 8.693427 9.600046 9.352073 8.129135 7.045213 28 C 10.076188 10.982958 10.710595 9.465834 8.406502 29 C 10.839129 11.845548 11.699429 10.509326 9.368646 30 C 10.323081 11.429518 11.446311 10.350878 9.121092 31 C 8.969715 10.100056 10.178343 9.135326 7.873674 32 H 7.939391 8.388141 8.110545 7.338984 6.830662 33 H 9.098630 10.063147 10.119272 9.214187 8.156414 34 H 5.101224 5.995528 5.840263 4.722348 3.528231 35 H 6.800794 8.069982 8.397441 7.540841 6.166305 36 H 2.928294 4.248913 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036266 8.657044 7.382037 6.399440 42 H 11.916422 12.911793 12.736760 11.526082 10.407398 43 H 11.054629 12.213268 12.313022 11.263442 10.001018 44 H 7.088706 8.245796 8.555167 7.777021 6.541168 45 H 5.419250 6.517961 6.812322 6.091323 4.901666 46 H 6.433287 7.420271 7.299577 6.144508 4.914670 47 H 6.774055 7.930387 8.086413 7.124048 5.812609 48 H 7.826014 8.928280 8.927711 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418597 7.181786 7.195464 33 H 3.147773 3.670817 4.079414 4.070082 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306287 9.593963 10.024511 9.210501 37 H 8.335486 9.140094 10.509884 11.159205 10.518703 38 H 10.049679 10.625031 12.010153 12.843364 12.381226 39 H 8.134257 8.165535 9.447845 10.583805 10.567417 40 H 5.881480 6.107352 7.446182 8.457395 8.301860 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929691 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651476 4.732555 5.438114 5.221125 47 H 4.004046 4.723084 5.635245 5.956359 5.402244 48 H 2.662851 3.187454 3.923817 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025308 4.971952 0.000000 35 H 2.829409 7.117599 4.766681 3.474742 0.000000 36 H 7.850808 8.751236 8.539584 5.213683 5.205114 37 H 9.141920 8.402570 9.278394 5.631280 6.814871 38 H 11.035702 9.148368 10.905995 7.020166 8.938934 39 H 9.429364 7.385203 9.487189 5.010273 8.078599 40 H 7.113857 6.458727 7.565452 2.740213 5.624267 41 H 3.368889 5.262733 4.234566 3.170632 4.520337 42 H 3.389604 7.961771 4.837059 6.929716 6.060441 43 H 2.135748 7.984897 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677129 3.641734 2.557117 45 H 4.104362 4.598880 3.786524 2.554964 3.024757 46 H 4.246112 7.405610 6.244737 2.639683 3.062175 47 H 4.424437 8.587072 6.821993 3.871226 2.512316 48 H 3.062602 7.870497 5.725139 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801828 10.083018 7.316500 5.416440 42 H 11.087516 12.242336 13.914912 11.559044 9.475989 43 H 9.723337 11.167058 13.133747 11.532201 9.223522 44 H 6.023978 7.103740 9.055151 8.290395 6.096570 45 H 4.826022 5.525839 7.338665 6.660684 4.587103 46 H 5.803190 6.868344 8.444968 6.372321 4.036978 47 H 5.371115 6.958239 8.858574 7.544023 5.157550 48 H 6.700439 8.105760 9.917398 8.081607 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490530 6.393291 6.056410 4.762143 4.403923 47 H 4.891526 6.870337 5.982151 4.904015 4.822613 48 H 3.550594 5.129146 4.542111 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615321443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2841 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1329 708. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 0.000000579 0.000000241 2 9 0.000000307 0.000001060 0.000000640 3 9 -0.000000311 0.000000497 -0.000000037 4 8 -0.000000117 -0.000000008 -0.000000093 5 7 0.000000526 -0.000000259 0.000000435 6 7 0.000000653 -0.000000508 0.000000249 7 7 0.000001007 -0.000000451 0.000000599 8 7 -0.000000139 0.000000058 -0.000000178 9 7 -0.000000446 -0.000002025 -0.000001108 10 6 0.000000814 -0.000000605 0.000000257 11 6 0.000000851 -0.000000009 0.000000614 12 6 0.000000435 0.000000196 0.000000409 13 6 0.000000060 0.000000313 0.000000188 14 6 -0.000000166 0.000000600 0.000000126 15 6 -0.000000525 0.000000798 -0.000000094 16 6 -0.000000125 0.000000401 0.000000056 17 6 -0.000000138 0.000000116 -0.000000003 18 6 -0.000000190 -0.000000097 -0.000000150 19 6 -0.000000451 -0.000001675 -0.000000997 20 6 -0.000000198 -0.000000560 -0.000000344 21 6 -0.000000102 -0.000000684 -0.000000317 22 6 -0.000000117 -0.000001151 -0.000000551 23 6 -0.000000307 -0.000001326 -0.000000708 24 6 -0.000000430 -0.000001117 -0.000000711 25 6 -0.000000379 -0.000000786 -0.000000600 26 6 0.000000015 0.000000567 0.000000231 27 6 -0.000000123 0.000000423 0.000000046 28 6 -0.000000164 0.000000649 0.000000115 29 6 -0.000000020 0.000000979 0.000000371 30 6 0.000000148 0.000001121 0.000000528 31 6 0.000000150 0.000000920 0.000000445 32 1 0.000000843 -0.000001019 0.000000250 33 1 0.000000788 0.000000243 0.000000665 34 1 -0.000000149 -0.000000127 -0.000000141 35 1 -0.000000016 0.000000853 0.000000312 36 1 -0.000000019 0.000000101 0.000000007 37 1 0.000000042 -0.000000581 -0.000000199 38 1 -0.000000081 -0.000001260 -0.000000541 39 1 -0.000000576 -0.000001267 -0.000000917 40 1 -0.000000469 -0.000000573 -0.000000576 41 1 -0.000000245 0.000000151 -0.000000119 42 1 -0.000000038 0.000001140 0.000000410 43 1 0.000000249 0.000001394 0.000000721 44 1 0.000000559 0.000000414 0.000000576 45 1 0.000000454 0.000000046 0.000000351 46 1 -0.000000661 0.000000527 -0.000000286 47 1 -0.000000661 0.000000972 -0.000000127 48 1 -0.000000551 0.000000972 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000021 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= 1.41D-11 DEPred=-7.32D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.99869747D-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= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 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-0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000004 0.000004 YES Predicted change in Energy=-9.216955D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976548 6.695305 2 9 0 -1.994933 10.815066 2.800228 3 9 0 2.386822 9.360403 -0.036207 4 8 0 1.081049 8.426430 4.479427 5 7 0 1.111862 11.203954 5.090588 6 7 0 2.122269 10.931486 5.941116 7 7 0 2.691574 12.622680 4.552998 8 7 0 -0.489686 7.380880 6.490440 9 7 0 3.765483 4.212472 11.970506 10 6 0 3.042666 11.807027 5.579361 11 6 0 1.468309 12.209220 4.271953 12 6 0 -0.110365 10.433912 5.116126 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352876 8.342782 4.378978 15 6 0 -1.366038 7.118863 3.456110 16 6 0 -1.475981 7.894154 5.808422 17 6 0 -2.183960 7.277343 8.050467 18 6 0 -0.864674 7.031823 7.769171 19 6 0 2.980417 4.692547 11.260194 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115377 6.360381 10.059262 22 6 0 0.815466 5.786754 10.908717 23 6 0 2.015188 5.282248 10.387341 24 6 0 2.268720 5.360286 9.011659 25 6 0 1.328096 5.933275 8.170919 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185278 9.289558 1.978182 28 6 0 1.299769 9.720089 0.665687 29 6 0 0.335903 10.505875 0.054368 30 6 0 -0.782585 10.869137 0.796870 31 6 0 -0.895173 10.438614 2.108432 32 1 0 3.999944 11.861948 6.080465 33 1 0 0.813907 12.605646 3.508070 34 1 0 0.898237 7.980066 5.329392 35 1 0 -2.211525 8.977199 4.142404 36 1 0 -2.733959 7.069973 8.957254 37 1 0 -1.029273 6.767067 10.479598 38 1 0 0.623745 5.734242 11.974964 39 1 0 3.197128 4.969675 8.608946 40 1 0 1.518970 5.987404 7.104992 41 1 0 1.958258 8.675600 2.423278 42 1 0 0.459443 10.823630 -0.974779 43 1 0 -1.569421 11.481995 0.371145 44 1 0 -0.941491 11.084451 4.839071 45 1 0 -0.251448 10.109600 6.148626 46 1 0 -0.485087 6.498891 3.638100 47 1 0 -2.260444 6.516996 3.635712 48 1 0 -1.365588 7.427196 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441309 3.879325 5.595376 2.844135 0.000000 6 N 5.930894 5.179777 6.186007 3.081555 1.348539 7 N 7.626729 5.320058 5.638805 4.495299 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374978 9 N 9.342829 12.683479 13.136327 9.004438 10.161486 10 C 7.211361 5.838234 6.160414 4.060324 2.081009 11 C 6.590735 4.012940 5.245919 3.808217 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842867 15 C 3.712551 3.806259 5.595064 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519743 4.973230 5.919595 18 C 2.540648 6.346717 8.770317 4.068561 5.337432 19 C 8.183197 11.567644 12.237235 7.970464 9.162639 20 C 3.979691 7.629875 9.467410 4.744954 6.048053 21 C 4.695275 8.721842 10.824955 6.069148 7.046562 22 C 6.069271 9.946349 11.620306 6.955156 7.955157 23 C 6.759253 10.210653 11.199100 6.757363 7.996136 24 C 6.292593 9.301357 9.893370 5.599369 7.131730 25 C 4.977814 7.982401 8.956731 4.461387 6.108621 26 C 5.260833 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835310 3.614989 2.350868 4.945754 5.143242 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602072 1.352690 4.066142 3.684555 3.675213 32 H 7.998600 6.913355 6.802468 4.783937 3.123112 33 H 6.772240 3.405408 5.056438 4.298923 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239771 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599567 6.036985 6.843335 37 H 4.419136 8.734502 11.356816 6.573355 7.301497 38 H 6.765953 10.809627 12.669875 7.977473 8.806284 39 H 7.118199 9.739984 9.730044 5.786180 7.456099 40 H 4.921980 7.361035 7.945252 3.610293 5.606778 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112199 43 H 7.364058 2.554662 4.507654 5.765366 5.435046 44 H 4.146946 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840468 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471439 2.622216 5.176638 47 H 3.462236 4.386563 6.570010 3.939971 5.954552 48 H 4.608822 3.468107 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430440 0.000000 9 N 9.175993 11.265181 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952209 0.000000 11 C 2.201448 1.321481 5.662888 11.335463 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293715 4.408996 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734076 6.925271 3.169196 10.357343 6.776706 16 C 4.710669 6.426784 1.304369 8.888139 5.981740 17 C 6.028743 8.035904 2.305422 7.756031 7.344524 18 C 5.241278 7.365348 1.377538 6.858448 6.547148 19 C 8.243384 10.390232 6.482230 1.162473 9.104480 20 C 5.629717 7.866680 2.461138 5.389761 6.853440 21 C 6.546846 8.798540 3.730686 4.829849 7.727141 22 C 7.270011 9.520757 4.875021 3.508328 8.343029 23 C 7.189874 9.401011 5.085714 2.591209 8.169769 24 C 6.363014 8.532340 4.248310 3.508925 7.344394 25 C 5.530357 7.726355 2.867734 4.831033 6.645065 26 C 4.018418 4.363596 4.421631 11.335524 4.647806 27 C 4.390755 4.473064 5.177744 11.501339 4.770328 28 C 5.474864 5.047112 6.527005 12.814544 5.615798 29 C 6.166527 5.501611 7.202098 13.905513 6.288490 30 C 5.908073 5.408622 6.683597 13.778471 6.195515 31 C 4.902789 4.859094 5.358745 12.559739 5.424618 32 H 2.100200 2.150279 6.356479 9.657228 1.081898 33 H 3.230222 2.148906 6.155653 12.278844 3.145697 34 H 3.253205 5.037132 1.906145 8.155996 4.393937 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898646 8.925605 3.349417 7.712830 8.198733 37 H 6.918991 9.124555 4.072015 5.633688 8.123682 38 H 8.103348 10.334992 5.833622 3.490891 9.145142 39 H 6.619353 8.676104 4.888207 3.492345 7.480081 40 H 5.114932 7.205176 2.520743 5.645390 6.206223 41 H 4.182237 4.544546 4.920420 10.692761 4.576313 42 H 7.113805 6.226982 8.275438 14.906969 7.113147 43 H 6.704939 6.078251 7.445182 14.691914 6.964374 44 H 3.259528 3.955647 4.080146 10.965267 4.116267 45 H 2.520533 4.186045 2.760346 9.209025 3.749201 46 H 5.634721 6.959094 2.985594 9.629333 6.662570 47 H 6.634063 7.914750 3.468625 10.539992 7.738551 48 H 6.076986 6.932217 4.175832 11.318495 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669243 4.379709 4.263927 3.667474 4.342976 19 C 10.374120 8.959118 8.918851 8.913629 9.256479 20 C 7.385878 5.359526 5.276054 4.929758 5.473959 21 C 8.379137 6.405332 6.522886 6.142227 6.763214 22 C 9.258559 7.483806 7.588479 7.339788 7.878758 23 C 9.256349 7.670941 7.620078 7.537317 7.927661 24 C 8.367399 6.824727 6.587914 6.593403 6.867909 25 C 7.389796 5.626426 5.332749 5.231840 5.558183 26 C 3.299678 2.514486 1.523586 2.534743 2.994860 27 C 3.723697 3.582587 2.532686 3.619728 3.661339 28 C 4.385126 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848359 4.420317 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130573 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855967 3.585258 4.860601 5.904206 34 H 4.396465 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125451 5.740522 5.870939 4.948540 5.668878 37 H 8.624953 6.561782 6.816868 6.309134 7.040352 38 H 10.098268 8.346825 8.551341 8.271065 8.857047 39 H 8.614484 7.279917 6.928137 7.069159 7.210631 40 H 6.836642 5.136318 4.614079 4.607218 4.787255 41 H 4.017975 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997295 5.073673 4.697669 5.095515 5.347457 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068392 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281204 6.755866 27 C 4.868284 7.230037 6.544863 10.512411 7.360063 28 C 6.122626 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214591 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606900 11.480079 7.760467 32 H 6.767803 7.946080 7.060195 8.903333 7.156337 33 H 5.721308 7.616521 7.214023 11.287442 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825947 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779752 4.033554 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866119 44 H 3.376880 5.133310 5.001519 9.872620 6.121878 45 H 2.554099 3.920879 3.531987 8.118962 4.475601 46 H 2.763860 4.791779 4.182565 8.565566 5.078200 47 H 2.689352 4.480407 4.393030 9.430163 5.579017 48 H 3.434340 5.703706 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030051 9.070261 9.022087 7.912754 6.702731 27 C 8.693425 9.600045 9.352072 8.129134 7.045213 28 C 10.076186 10.982957 10.710594 9.465833 8.406502 29 C 10.839127 11.845547 11.699428 10.509326 9.368646 30 C 10.323079 11.429516 11.446310 10.350877 9.121092 31 C 8.969714 10.100054 10.178342 9.135325 7.873674 32 H 7.939392 8.388141 8.110543 7.338981 6.830662 33 H 9.098628 10.063144 10.119270 9.214185 8.156414 34 H 5.101222 5.995527 5.840262 4.722347 3.528230 35 H 6.800793 8.069982 8.397441 7.540842 6.166306 36 H 2.928296 4.248914 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244299 9.036265 8.657043 7.382036 6.399440 42 H 11.916420 12.911791 12.736759 11.526081 10.407397 43 H 11.054627 12.213266 12.313020 11.263442 10.001018 44 H 7.088703 8.245793 8.555163 7.777018 6.541166 45 H 5.419247 6.517958 6.812318 6.091320 4.901665 46 H 6.433288 7.420273 7.299579 6.144511 4.914672 47 H 6.774057 7.930390 8.086417 7.124052 5.812612 48 H 7.826015 8.928281 8.927713 7.816118 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617316 5.600738 6.418592 7.181781 7.195460 33 H 3.147775 3.670819 4.079417 4.070084 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335484 9.140092 10.509883 11.159203 10.518701 38 H 10.049677 10.625029 12.010151 12.843362 12.381224 39 H 8.134257 8.165535 9.447844 10.583805 10.567417 40 H 5.881481 6.107352 7.446183 8.457395 8.301860 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221124 47 H 4.004045 4.723082 5.635243 5.956358 5.402242 48 H 2.662850 3.187452 3.923815 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025306 4.971953 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751250 8.539592 5.213684 5.205116 37 H 9.141918 8.402572 9.278391 5.631278 6.814869 38 H 11.035700 9.148367 10.905992 7.020164 8.938933 39 H 9.429363 7.385199 9.487188 5.010272 8.078599 40 H 7.113857 6.458727 7.565454 2.740213 5.624269 41 H 3.368889 5.262729 4.234569 3.170632 4.520337 42 H 3.389604 7.961766 4.837061 6.929716 6.060440 43 H 2.135748 7.984893 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677129 3.641733 2.557117 45 H 4.104363 4.598881 3.786524 2.554963 3.024758 46 H 4.246112 7.405608 6.244737 2.639684 3.062175 47 H 4.424436 8.587071 6.821993 3.871227 2.512316 48 H 3.062602 7.870494 5.725138 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707964 2.456688 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801826 10.083017 7.316499 5.416440 42 H 11.087517 12.242334 13.914910 11.559043 9.475990 43 H 9.723340 11.167056 13.133745 11.532201 9.223523 44 H 6.023986 7.103736 9.055146 8.290393 6.096570 45 H 4.826032 5.525836 7.338661 6.660681 4.587103 46 H 5.803185 6.868345 8.444969 6.372324 4.036980 47 H 5.371109 6.958240 8.858577 7.544027 5.157552 48 H 6.700435 8.105760 9.917400 8.081609 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393290 6.056409 4.762142 4.403924 47 H 4.891525 6.870336 5.982150 4.904015 4.822615 48 H 3.550592 5.129144 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615054494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000007 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2307 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 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 -0.000000036 0.000000596 0.000000240 2 9 0.000000298 0.000001057 0.000000644 3 9 -0.000000320 0.000000507 -0.000000027 4 8 -0.000000092 0.000000002 -0.000000104 5 7 0.000000576 -0.000000169 0.000000417 6 7 0.000000672 -0.000000532 0.000000292 7 7 0.000000936 -0.000000508 0.000000643 8 7 -0.000000211 0.000000015 -0.000000171 9 7 -0.000000492 -0.000002004 -0.000001145 10 6 0.000000810 -0.000000592 0.000000263 11 6 0.000000842 0.000000006 0.000000530 12 6 0.000000465 0.000000166 0.000000402 13 6 0.000000010 0.000000304 0.000000168 14 6 -0.000000138 0.000000647 0.000000117 15 6 -0.000000526 0.000000766 -0.000000088 16 6 -0.000000042 0.000000306 0.000000080 17 6 -0.000000079 0.000000154 0.000000004 18 6 -0.000000194 -0.000000108 -0.000000186 19 6 -0.000000296 -0.000001768 -0.000000857 20 6 -0.000000194 -0.000000539 -0.000000334 21 6 -0.000000112 -0.000000726 -0.000000342 22 6 -0.000000178 -0.000001097 -0.000000550 23 6 -0.000000364 -0.000001293 -0.000000768 24 6 -0.000000450 -0.000001123 -0.000000783 25 6 -0.000000365 -0.000000738 -0.000000585 26 6 -0.000000003 0.000000575 0.000000255 27 6 -0.000000097 0.000000418 0.000000032 28 6 -0.000000157 0.000000643 0.000000113 29 6 -0.000000032 0.000000987 0.000000380 30 6 0.000000166 0.000001112 0.000000506 31 6 0.000000145 0.000000932 0.000000444 32 1 0.000000855 -0.000001019 0.000000272 33 1 0.000000781 0.000000243 0.000000668 34 1 -0.000000157 -0.000000120 -0.000000139 35 1 -0.000000021 0.000000866 0.000000319 36 1 -0.000000009 0.000000130 0.000000021 37 1 0.000000038 -0.000000574 -0.000000194 38 1 -0.000000074 -0.000001261 -0.000000525 39 1 -0.000000568 -0.000001282 -0.000000918 40 1 -0.000000473 -0.000000588 -0.000000573 41 1 -0.000000238 0.000000153 -0.000000118 42 1 -0.000000039 0.000001139 0.000000416 43 1 0.000000249 0.000001388 0.000000723 44 1 0.000000561 0.000000437 0.000000558 45 1 0.000000446 0.000000006 0.000000359 46 1 -0.000000672 0.000000532 -0.000000293 47 1 -0.000000666 0.000000972 -0.000000121 48 1 -0.000000554 0.000000979 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000592 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 0.000000020 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 Trust test= 0.00D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.41062347D-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= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -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 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.373319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976564 6.695311 2 9 0 -1.994936 10.815059 2.800223 3 9 0 2.386828 9.360405 -0.036204 4 8 0 1.081050 8.426434 4.479429 5 7 0 1.111857 11.203959 5.090587 6 7 0 2.122263 10.931495 5.941116 7 7 0 2.691565 12.622690 4.552999 8 7 0 -0.489685 7.380878 6.490440 9 7 0 3.765478 4.212452 11.970500 10 6 0 3.042658 11.807038 5.579363 11 6 0 1.468302 12.209226 4.271951 12 6 0 -0.110368 10.433915 5.116123 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352874 8.342781 4.378978 15 6 0 -1.366033 7.118860 3.456113 16 6 0 -1.475979 7.894156 5.808423 17 6 0 -2.183955 7.277358 8.050473 18 6 0 -0.864672 7.031827 7.769174 19 6 0 2.980414 4.692531 11.260189 20 6 0 0.122899 6.437262 8.679397 21 6 0 -0.115372 6.360384 10.059264 22 6 0 0.815469 5.786753 10.908717 23 6 0 2.015186 5.282237 10.387338 24 6 0 2.268715 5.360273 9.011655 25 6 0 1.328093 5.933267 8.170917 26 6 0 0.068881 9.646684 2.734784 27 6 0 1.185282 9.289559 1.978183 28 6 0 1.299773 9.720088 0.665688 29 6 0 0.335905 10.505870 0.054366 30 6 0 -0.782585 10.869130 0.796866 31 6 0 -0.895173 10.438609 2.108429 32 1 0 3.999935 11.861963 6.080469 33 1 0 0.813900 12.605650 3.508067 34 1 0 0.898238 7.980069 5.329393 35 1 0 -2.211524 8.977196 4.142403 36 1 0 -2.733952 7.069995 8.957263 37 1 0 -1.029265 6.767076 10.479602 38 1 0 0.623751 5.734243 11.974965 39 1 0 3.197120 4.969656 8.608940 40 1 0 1.518964 5.987394 7.104990 41 1 0 1.958262 8.675604 2.423281 42 1 0 0.459447 10.823624 -0.974781 43 1 0 -1.569422 11.481985 0.371139 44 1 0 -0.941495 11.084452 4.839066 45 1 0 -0.251452 10.109604 6.148624 46 1 0 -0.485082 6.498890 3.638106 47 1 0 -2.260439 6.516992 3.635715 48 1 0 -1.365582 7.427191 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441298 3.879326 5.595376 2.844135 0.000000 6 N 5.930882 5.179778 6.186006 3.081555 1.348539 7 N 7.626716 5.320060 5.638808 4.495301 2.190268 8 N 2.553705 5.260902 7.402023 2.757637 4.374983 9 N 9.342829 12.683485 13.136325 9.004440 10.161500 10 C 7.211349 5.838236 6.160415 4.060325 2.081009 11 C 6.590724 4.012942 5.245920 3.808219 1.344537 12 C 4.083913 3.010027 5.825366 2.419677 1.444803 13 C 4.031219 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874927 2.437432 3.842867 15 C 3.712558 3.806258 5.595067 2.957219 5.049701 16 C 1.734644 4.224957 7.157572 2.930519 4.262274 17 C 1.713058 6.333735 9.519742 4.973227 5.919587 18 C 2.540648 6.346717 8.770316 4.068560 5.337432 19 C 8.183197 11.567649 12.237234 7.970465 9.162652 20 C 3.979691 7.629877 9.467410 4.744954 6.048057 21 C 4.695276 8.721845 10.824953 6.069147 7.046564 22 C 6.069271 9.946352 11.620304 6.955156 7.955163 23 C 6.759254 10.210657 11.199098 6.757364 7.996147 24 C 6.292593 9.301361 9.893370 5.599372 7.131744 25 C 4.977814 7.982404 8.956731 4.461389 6.108633 26 C 5.260831 2.372493 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143243 30 C 6.922373 2.342254 3.607692 4.795954 4.705003 31 C 5.602069 1.352690 4.066142 3.684555 3.675214 32 H 7.998587 6.913356 6.802470 4.783939 3.123112 33 H 6.772230 3.405410 5.056440 4.298925 2.134920 34 H 4.097110 4.775388 5.736799 0.977293 3.239774 35 H 2.843509 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244363 10.599566 6.036982 6.843324 37 H 4.419136 8.734504 11.356814 6.573353 7.301495 38 H 6.765953 10.809630 12.669872 7.977472 8.806288 39 H 7.118198 9.739989 9.730045 5.786184 7.456116 40 H 4.921979 7.361037 7.945253 3.610298 5.606791 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595522 5.990102 6.112199 43 H 7.364055 2.554662 4.507654 5.765366 5.435047 44 H 4.146936 2.310669 6.149661 3.359328 2.072148 45 H 3.494171 3.840468 6.765643 2.719344 2.043445 46 H 4.204453 4.648766 5.471443 2.622217 5.176639 47 H 3.462246 4.386562 6.570013 3.939971 5.954552 48 H 4.608828 3.468106 4.877592 3.358016 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430445 0.000000 9 N 9.176010 11.265199 7.627345 0.000000 10 C 1.320821 1.357194 5.735713 9.952229 0.000000 11 C 2.201448 1.321481 5.662893 11.335479 2.085588 12 C 2.431634 3.599816 3.369519 10.035501 3.470106 13 C 3.293715 4.408998 2.965452 10.001895 4.286421 14 C 4.606332 5.891128 2.475606 10.044319 5.723872 15 C 5.734077 6.925273 3.169192 10.357335 6.776707 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028733 8.035895 2.305422 7.756031 7.344514 18 C 5.241277 7.365348 1.377538 6.858448 6.547148 19 C 8.243399 10.390248 6.482229 1.162473 9.104498 20 C 5.629722 7.866684 2.461138 5.389761 6.853445 21 C 6.546847 8.798541 3.730686 4.829849 7.727142 22 C 7.270017 9.520763 4.875021 3.508328 8.343035 23 C 7.189886 9.401024 5.085714 2.591209 8.169783 24 C 6.363032 8.532357 4.248310 3.508925 7.344413 25 C 5.530371 7.726369 2.867734 4.831033 6.645080 26 C 4.018418 4.363599 4.421632 11.335527 4.647807 27 C 4.390754 4.473067 5.177744 11.501340 4.770329 28 C 5.474864 5.047115 6.527006 12.814544 5.615800 29 C 6.166527 5.501614 7.202099 13.905514 6.288492 30 C 5.908074 5.408625 6.683598 13.778474 6.195517 31 C 4.902790 4.859097 5.358746 12.559743 5.424619 32 H 2.100200 2.150279 6.356484 9.657250 1.081898 33 H 3.230222 2.148907 6.155658 12.278858 3.145697 34 H 3.253208 5.037136 1.906145 8.155998 4.393941 35 H 5.082949 6.123602 3.320579 10.941044 6.138346 36 H 6.898633 8.925592 3.349417 7.712830 8.198720 37 H 6.918986 9.124550 4.072015 5.633688 8.123677 38 H 8.103351 10.334996 5.833623 3.490891 9.145145 39 H 6.619375 8.676127 4.888206 3.492345 7.480107 40 H 5.114949 7.205193 2.520742 5.645390 6.206242 41 H 4.182236 4.544548 4.920421 10.692761 4.576313 42 H 7.113805 6.226985 8.275438 14.906970 7.113149 43 H 6.704940 6.078254 7.445183 14.691918 6.964376 44 H 3.259528 3.955646 4.080151 10.965279 4.116266 45 H 2.520534 4.186045 2.760352 9.209038 3.749201 46 H 5.634722 6.959098 2.985588 9.629323 6.662573 47 H 6.634063 7.914752 3.468620 10.539982 7.738553 48 H 6.076986 6.932220 4.175829 11.318487 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965560 2.519009 1.503241 2.479220 17 C 7.206909 4.782680 4.811649 3.912250 4.669289 18 C 6.669242 4.379709 4.263927 3.667474 4.342975 19 C 10.374134 8.959128 8.918854 8.913629 9.256472 20 C 7.385882 5.359530 5.276056 4.929758 5.473955 21 C 8.379139 6.405335 6.522886 6.142227 6.763212 22 C 9.258565 7.483811 7.588481 7.339787 7.878754 23 C 9.256361 7.670950 7.620081 7.537317 7.927654 24 C 8.367414 6.824738 6.587918 6.593402 6.867901 25 C 7.389808 5.626435 5.332753 5.231839 5.558176 26 C 3.299680 2.514486 1.523586 2.534744 2.994860 27 C 3.723699 3.582587 2.532686 3.619729 3.661341 28 C 4.385128 4.722755 3.806953 4.766764 4.653964 29 C 4.687406 5.081901 4.350867 5.121835 5.093164 30 C 4.351847 4.392866 3.848359 4.420317 4.634279 31 C 3.660865 3.108402 2.562017 3.123680 3.613682 32 H 3.130573 4.456891 5.211567 6.628143 7.627443 33 H 1.081163 2.855967 3.585260 4.860602 5.904208 34 H 4.396468 2.661603 1.921875 2.470294 3.062316 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624950 6.561782 6.816867 6.309135 7.040352 38 H 10.098272 8.346829 8.551342 8.271066 8.857044 39 H 8.614503 7.279930 6.928142 7.069158 7.210621 40 H 6.836657 5.136328 4.614083 4.607216 4.787246 41 H 4.017976 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172668 6.057267 43 H 4.997298 5.073673 4.697669 5.095515 5.347457 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068395 4.220115 2.782951 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749268 10.281206 6.755867 27 C 4.868284 7.230036 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573671 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214590 7.958939 12.719736 9.088215 31 C 4.527862 6.852909 6.606900 11.480083 7.760468 32 H 6.767801 7.946070 7.060194 8.903353 7.156341 33 H 5.721307 7.616514 7.214023 11.287455 8.078932 34 H 2.423583 4.171090 3.155874 7.093497 3.768810 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646268 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779750 4.033554 2.685834 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746825 6.893310 42 H 7.638031 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776600 8.662072 13.615032 9.866120 44 H 3.376880 5.133304 5.001520 9.872631 6.121883 45 H 2.554097 3.920870 3.531987 8.118974 4.475606 46 H 2.763860 4.791781 4.182563 8.565556 5.078195 47 H 2.689353 4.480413 4.393029 9.430154 5.579013 48 H 3.434340 5.703709 5.399249 10.233836 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030052 9.070262 9.022089 7.912756 6.702733 27 C 8.693424 9.600044 9.352072 8.129135 7.045214 28 C 10.076185 10.982956 10.710594 9.465834 8.406502 29 C 10.839127 11.845547 11.699429 10.509327 9.368646 30 C 10.323080 11.429518 11.446312 10.350879 9.121093 31 C 8.969715 10.100056 10.178345 9.135328 7.873677 32 H 7.939392 8.388146 8.110558 7.339002 6.830678 33 H 9.098630 10.063150 10.119280 9.214199 8.156425 34 H 5.101221 5.995527 5.840263 4.722350 3.528233 35 H 6.800794 8.069983 8.397441 7.540842 6.166305 36 H 2.928295 4.248914 5.272145 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244297 9.036263 8.657042 7.382037 6.399441 42 H 11.916420 12.911791 12.736760 11.526082 10.407398 43 H 11.054629 12.213268 12.313023 11.263444 10.001020 44 H 7.088707 8.245800 8.555173 7.777029 6.541175 45 H 5.419251 6.517964 6.812329 6.091333 4.901676 46 H 6.433284 7.420267 7.299570 6.144500 4.914663 47 H 6.774055 7.930386 8.086409 7.124042 5.812603 48 H 7.826013 8.928278 8.927707 7.816110 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600739 6.418594 7.181783 7.195462 33 H 3.147777 3.670822 4.079419 4.070087 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039766 4.996863 5.053542 4.100475 36 H 7.294823 8.306287 9.593963 10.024511 9.210501 37 H 8.335483 9.140091 10.509881 11.159203 10.518701 38 H 10.049678 10.625028 12.010150 12.843362 12.381225 39 H 8.134260 8.165537 9.447846 10.583806 10.567419 40 H 5.881484 6.107355 7.446184 8.457396 8.301862 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741539 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321366 3.651478 4.732557 5.438115 5.221126 47 H 4.004045 4.723085 5.635246 5.956359 5.402242 48 H 2.662850 3.187454 3.923817 4.232237 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025310 4.971956 0.000000 35 H 2.829409 7.117599 4.766682 3.474742 0.000000 36 H 7.850808 8.751236 8.539582 5.213681 5.205115 37 H 9.141918 8.402565 9.278389 5.631276 6.814871 38 H 11.035702 9.148369 10.905996 7.020164 8.938935 39 H 9.429367 7.385228 9.487205 5.010276 8.078599 40 H 7.113859 6.458748 7.565466 2.740218 5.624267 41 H 3.368889 5.262730 4.234571 3.170632 4.520338 42 H 3.389604 7.961768 4.837063 6.929716 6.060441 43 H 2.135748 7.984896 4.096726 6.552637 4.572602 44 H 2.806356 5.153963 2.677127 3.641735 2.557116 45 H 4.104363 4.598881 3.786523 2.554966 3.024757 46 H 4.246113 7.405611 6.244741 2.639682 3.062176 47 H 4.424436 8.587073 6.821995 3.871225 2.512315 48 H 3.062602 7.870496 5.725141 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707964 2.456688 0.000000 39 H 6.301616 4.959075 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801824 10.083014 7.316501 5.416442 42 H 11.087516 12.242334 13.914909 11.559044 9.475990 43 H 9.723338 11.167057 13.133747 11.532203 9.223524 44 H 6.023978 7.103738 9.055153 8.290405 6.096579 45 H 4.826021 5.525836 7.338666 6.660697 4.587116 46 H 5.803189 6.868343 8.444964 6.372312 4.036969 47 H 5.371117 6.958241 8.858574 7.544015 5.157541 48 H 6.700440 8.105760 9.917396 8.081599 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490532 6.393292 6.056410 4.762142 4.403924 47 H 4.891527 6.870337 5.982149 4.904015 4.822614 48 H 3.550594 5.129145 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613505484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000008 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3607 3441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2599 479. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000572 0.000000169 2 9 0.000000339 0.000001050 0.000000621 3 9 -0.000000293 0.000000489 -0.000000058 4 8 -0.000000142 0.000000003 -0.000000079 5 7 0.000000710 -0.000000011 0.000000363 6 7 0.000000614 -0.000000558 0.000000304 7 7 0.000000834 -0.000000334 0.000000387 8 7 -0.000000157 0.000000004 -0.000000063 9 7 -0.000000387 -0.000002061 -0.000001053 10 6 0.000000823 -0.000000795 0.000000442 11 6 0.000000701 -0.000000096 0.000000563 12 6 0.000000412 0.000000177 0.000000374 13 6 0.000000086 0.000000338 0.000000139 14 6 -0.000000142 0.000000589 0.000000133 15 6 -0.000000541 0.000000793 -0.000000098 16 6 -0.000000242 0.000000461 0.000000012 17 6 -0.000000019 0.000000131 -0.000000031 18 6 -0.000000077 -0.000000167 -0.000000083 19 6 -0.000000508 -0.000001637 -0.000001047 20 6 -0.000000234 -0.000000522 -0.000000394 21 6 -0.000000085 -0.000000734 -0.000000391 22 6 -0.000000146 -0.000001115 -0.000000538 23 6 -0.000000310 -0.000001323 -0.000000728 24 6 -0.000000445 -0.000001121 -0.000000748 25 6 -0.000000405 -0.000000734 -0.000000532 26 6 0.000000046 0.000000558 0.000000191 27 6 -0.000000187 0.000000435 0.000000100 28 6 -0.000000153 0.000000630 0.000000153 29 6 -0.000000003 0.000000986 0.000000335 30 6 0.000000106 0.000001139 0.000000568 31 6 0.000000165 0.000000884 0.000000494 32 1 0.000000921 -0.000001010 0.000000274 33 1 0.000000878 0.000000217 0.000000763 34 1 -0.000000131 -0.000000116 -0.000000155 35 1 0.000000000 0.000000859 0.000000328 36 1 -0.000000051 0.000000100 0.000000039 37 1 0.000000042 -0.000000583 -0.000000189 38 1 -0.000000075 -0.000001254 -0.000000545 39 1 -0.000000586 -0.000001269 -0.000000912 40 1 -0.000000461 -0.000000597 -0.000000571 41 1 -0.000000266 0.000000160 -0.000000132 42 1 -0.000000037 0.000001147 0.000000393 43 1 0.000000246 0.000001402 0.000000709 44 1 0.000000576 0.000000406 0.000000618 45 1 0.000000464 0.000000040 0.000000331 46 1 -0.000000664 0.000000535 -0.000000293 47 1 -0.000000659 0.000000965 -0.000000128 48 1 -0.000000553 0.000000966 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000025 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.36D-12 DEPred=-1.37D-12 R= 9.93D-01 Trust test= 9.93D-01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.66192596D-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= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 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0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.648522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976546 6.695304 2 9 0 -1.994933 10.815066 2.800229 3 9 0 2.386822 9.360405 -0.036207 4 8 0 1.081049 8.426429 4.479426 5 7 0 1.111862 11.203953 5.090589 6 7 0 2.122271 10.931484 5.941113 7 7 0 2.691571 12.622682 4.552998 8 7 0 -0.489686 7.380879 6.490440 9 7 0 3.765482 4.212474 11.970508 10 6 0 3.042666 11.807027 5.579358 11 6 0 1.468306 12.209222 4.271954 12 6 0 -0.110365 10.433910 5.116127 13 6 0 -0.055274 9.193680 4.184159 14 6 0 -1.352875 8.342781 4.378977 15 6 0 -1.366037 7.118862 3.456109 16 6 0 -1.475981 7.894152 5.808421 17 6 0 -2.183961 7.277341 8.050466 18 6 0 -0.864674 7.031821 7.769171 19 6 0 2.980417 4.692548 11.260195 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115375 6.360386 10.059263 22 6 0 0.815468 5.786760 10.908718 23 6 0 2.015188 5.282248 10.387342 24 6 0 2.268717 5.360282 9.011659 25 6 0 1.328094 5.933269 8.170918 26 6 0 0.068880 9.646685 2.734785 27 6 0 1.185279 9.289558 1.978182 28 6 0 1.299769 9.720091 0.665688 29 6 0 0.335903 10.505877 0.054369 30 6 0 -0.782585 10.869139 0.796871 31 6 0 -0.895172 10.438614 2.108433 32 1 0 3.999945 11.861948 6.080461 33 1 0 0.813902 12.605649 3.508074 34 1 0 0.898238 7.980064 5.329391 35 1 0 -2.211524 8.977198 4.142403 36 1 0 -2.733959 7.069971 8.957253 37 1 0 -1.029269 6.767076 10.479599 38 1 0 0.623749 5.734253 11.974966 39 1 0 3.197124 4.969667 8.608946 40 1 0 1.518966 5.987395 7.104991 41 1 0 1.958258 8.675600 2.423277 42 1 0 0.459444 10.823633 -0.974777 43 1 0 -1.569420 11.481997 0.371147 44 1 0 -0.941491 11.084449 4.839073 45 1 0 -0.251446 10.109598 6.148627 46 1 0 -0.485087 6.498890 3.638099 47 1 0 -2.260444 6.516995 3.635710 48 1 0 -1.365587 7.427196 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916180 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441310 3.879324 5.595376 2.844136 0.000000 6 N 5.930896 5.179775 6.186004 3.081554 1.348539 7 N 7.626729 5.320056 5.638806 4.495301 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374979 9 N 9.342829 12.683478 13.136328 9.004438 10.161485 10 C 7.211363 5.838232 6.160411 4.060324 2.081009 11 C 6.590735 4.012938 5.245921 3.808219 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842867 15 C 3.712551 3.806260 5.595064 2.957218 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519743 4.973230 5.919595 18 C 2.540648 6.346716 8.770317 4.068561 5.337432 19 C 8.183197 11.567642 12.237236 7.970463 9.162638 20 C 3.979691 7.629874 9.467411 4.744954 6.048053 21 C 4.695275 8.721839 10.824954 6.069146 7.046558 22 C 6.069271 9.946346 11.620305 6.955155 7.955153 23 C 6.759253 10.210652 11.199100 6.757363 7.996135 24 C 6.292593 9.301357 9.893373 5.599370 7.131732 25 C 4.977814 7.982402 8.956733 4.461389 6.108625 26 C 5.260833 2.372492 3.623977 2.357390 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670857 29 C 7.835310 3.614989 2.350868 4.945754 5.143241 30 C 6.922375 2.342254 3.607692 4.795954 4.705001 31 C 5.602072 1.352690 4.066142 3.684555 3.675211 32 H 7.998603 6.913353 6.802463 4.783937 3.123112 33 H 6.772239 3.405405 5.056443 4.298927 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239772 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599567 6.036985 6.843336 37 H 4.419136 8.734498 11.356814 6.573352 7.301490 38 H 6.765953 10.809623 12.669873 7.977471 8.806278 39 H 7.118198 9.739986 9.730048 5.786182 7.456104 40 H 4.921980 7.361038 7.945256 3.610298 5.606785 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112197 43 H 7.364058 2.554662 4.507654 5.765366 5.435044 44 H 4.146945 2.310669 6.149663 3.359328 2.072148 45 H 3.494186 3.840468 6.765643 2.719343 2.043445 46 H 4.204447 4.648767 5.471440 2.622216 5.176639 47 H 3.462236 4.386564 6.570010 3.939971 5.954553 48 H 4.608822 3.468108 4.877589 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430441 0.000000 9 N 9.175993 11.265182 7.627345 0.000000 10 C 1.320821 1.357194 5.735710 9.952210 0.000000 11 C 2.201448 1.321481 5.662888 11.335463 2.085588 12 C 2.431634 3.599816 3.369514 10.035487 3.470106 13 C 3.293714 4.408997 2.965450 10.001890 4.286420 14 C 4.606332 5.891128 2.475606 10.044320 5.723871 15 C 5.734076 6.925271 3.169197 10.357344 6.776706 16 C 4.710670 6.426785 1.304369 8.888139 5.981742 17 C 6.028745 8.035905 2.305422 7.756031 7.344526 18 C 5.241279 7.365349 1.377538 6.858448 6.547150 19 C 8.243383 10.390233 6.482229 1.162473 9.104481 20 C 5.629718 7.866681 2.461138 5.389761 6.853441 21 C 6.546843 8.798536 3.730685 4.829849 7.727138 22 C 7.270008 9.520754 4.875020 3.508328 8.343027 23 C 7.189873 9.401012 5.085714 2.591209 8.169770 24 C 6.363018 8.532345 4.248311 3.508925 7.344400 25 C 5.530362 7.726361 2.867735 4.831033 6.645071 26 C 4.018416 4.363595 4.421631 11.335524 4.647804 27 C 4.390752 4.473065 5.177744 11.501339 4.770326 28 C 5.474861 5.047111 6.527005 12.814544 5.615795 29 C 6.166523 5.501609 7.202098 13.905513 6.288487 30 C 5.908071 5.408619 6.683597 13.778471 6.195511 31 C 4.902787 4.859092 5.358745 12.559739 5.424615 32 H 2.100200 2.150279 6.356481 9.657229 1.081898 33 H 3.230222 2.148906 6.155653 12.278843 3.145697 34 H 3.253205 5.037135 1.906145 8.155995 4.393939 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898649 8.925605 3.349417 7.712829 8.198736 37 H 6.918985 9.124547 4.072014 5.633688 8.123676 38 H 8.103342 10.334986 5.833622 3.490891 9.145137 39 H 6.619359 8.676113 4.888208 3.492345 7.480090 40 H 5.114940 7.205186 2.520745 5.645390 6.206233 41 H 4.182235 4.544548 4.920421 10.692762 4.576311 42 H 7.113801 6.226979 8.275438 14.906969 7.113143 43 H 6.704936 6.078247 7.445182 14.691913 6.964370 44 H 3.259529 3.955646 4.080144 10.965263 4.116267 45 H 2.520534 4.186045 2.760344 9.209022 3.749201 46 H 5.634721 6.959096 2.985594 9.629334 6.662570 47 H 6.634063 7.914751 3.468626 10.539993 7.738552 48 H 6.076984 6.932217 4.175833 11.318496 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669242 4.379707 4.263927 3.667474 4.342976 19 C 10.374120 8.959115 8.918850 8.913629 9.256480 20 C 7.385878 5.359524 5.276054 4.929758 5.473960 21 C 8.379133 6.405328 6.522883 6.142226 6.763215 22 C 9.258555 7.483802 7.588477 7.339787 7.878759 23 C 9.256349 7.670939 7.620077 7.537317 7.927661 24 C 8.367403 6.824728 6.587915 6.593404 6.867909 25 C 7.389801 5.626427 5.332751 5.231841 5.558183 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723699 3.582587 2.532686 3.619728 3.661339 28 C 4.385127 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093163 30 C 4.351843 4.392866 3.848359 4.420317 4.634279 31 C 3.660861 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628143 7.627441 33 H 1.081163 2.855967 3.585260 4.860601 5.904207 34 H 4.396467 2.661601 1.921875 2.470296 3.062319 35 H 4.899379 2.735877 2.167493 1.093495 2.153895 36 H 8.125451 5.740522 5.870938 4.948540 5.668878 37 H 8.624945 6.561775 6.816864 6.309132 7.040353 38 H 10.098261 8.346819 8.551338 8.271064 8.857049 39 H 8.614491 7.279919 6.928139 7.069160 7.210631 40 H 6.836651 5.136322 4.614082 4.607219 4.787254 41 H 4.017978 3.823911 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057266 43 H 4.997293 5.073673 4.697669 5.095515 5.347457 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068394 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719464 3.025742 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512411 7.360063 28 C 6.122626 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983915 8.545678 12.898015 9.538873 30 C 5.869154 8.214591 7.958939 12.719733 9.088214 31 C 4.527862 6.852910 6.606899 11.480079 7.760467 32 H 6.767805 7.946083 7.060198 8.903335 7.156339 33 H 5.721308 7.616520 7.214022 11.287441 8.078927 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825946 2.737585 2.728296 4.581547 2.162636 38 H 6.862966 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779752 4.033553 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746826 6.893310 42 H 7.638031 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776601 8.662071 13.615028 9.866119 44 H 3.376879 5.133308 5.001516 9.872617 6.121875 45 H 2.554100 3.920878 3.531985 8.118959 4.475598 46 H 2.763860 4.791779 4.182566 8.565567 5.078201 47 H 2.689353 4.480407 4.393031 9.430165 5.579019 48 H 3.434340 5.703706 5.399250 10.233844 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030049 9.070259 9.022087 7.912755 6.702733 27 C 8.693424 9.600043 9.352072 8.129136 7.045215 28 C 10.076185 10.982956 10.710594 9.465835 8.406504 29 C 10.839126 11.845545 11.699428 10.509328 9.368647 30 C 10.323077 11.429514 11.446309 10.350879 9.121093 31 C 8.969711 10.100052 10.178341 9.135326 7.873676 32 H 7.939390 8.388139 8.110545 7.338988 6.830668 33 H 9.098623 10.063140 10.119269 9.214189 8.156418 34 H 5.101221 5.995525 5.840261 4.722348 3.528232 35 H 6.800792 8.069981 8.397440 7.540842 6.166306 36 H 2.928296 4.248915 5.272144 5.287038 4.290768 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244297 9.036264 8.657043 7.382038 6.399442 42 H 11.916419 12.911790 12.736759 11.526083 10.407399 43 H 11.054625 12.213264 12.313020 11.263443 10.001020 44 H 7.088697 8.245787 8.555160 7.777018 6.541167 45 H 5.419241 6.517952 6.812315 6.091320 4.901666 46 H 6.433290 7.420275 7.299580 6.144511 4.914672 47 H 6.774059 7.930393 8.086418 7.124052 5.812612 48 H 7.826016 8.928282 8.927714 7.816119 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617314 5.600735 6.418588 7.181776 7.195455 33 H 3.147777 3.670824 4.079421 4.070086 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335480 9.140089 10.509880 11.159200 10.518697 38 H 10.049674 10.625027 12.010149 12.843359 12.381221 39 H 8.134260 8.165538 9.447848 10.583808 10.567420 40 H 5.881485 6.107357 7.446187 8.457399 8.301864 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438114 5.221125 47 H 4.004045 4.723082 5.635244 5.956358 5.402243 48 H 2.662850 3.187452 3.923815 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462589 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025307 4.971955 0.000000 35 H 2.829409 7.117598 4.766679 3.474743 0.000000 36 H 7.850810 8.751254 8.539590 5.213684 5.205116 37 H 9.141914 8.402567 9.278382 5.631275 6.814867 38 H 11.035697 9.148363 10.905985 7.020162 8.938932 39 H 9.429366 7.385208 9.487195 5.010274 8.078600 40 H 7.113861 6.458738 7.565462 2.740218 5.624270 41 H 3.368889 5.262727 4.234575 3.170632 4.520336 42 H 3.389604 7.961760 4.837063 6.929716 6.060440 43 H 2.135748 7.984889 4.096721 6.552637 4.572602 44 H 2.806357 5.153964 2.677127 3.641733 2.557116 45 H 4.104363 4.598881 3.786523 2.554962 3.024759 46 H 4.246113 7.405608 6.244740 2.639684 3.062175 47 H 4.424436 8.587072 6.821994 3.871227 2.512316 48 H 3.062602 7.870492 5.725140 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305483 0.000000 38 H 4.707965 2.456688 0.000000 39 H 6.301614 4.959074 4.305455 0.000000 40 H 4.763425 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801823 10.083015 7.316503 5.416444 42 H 11.087517 12.242331 13.914907 11.559047 9.475994 43 H 9.723340 11.167051 13.133741 11.532203 9.223526 44 H 6.023984 7.103728 9.055139 8.290394 6.096573 45 H 4.826032 5.525828 7.338654 6.660683 4.587107 46 H 5.803185 6.868346 8.444971 6.372324 4.036979 47 H 5.371110 6.958243 8.858580 7.544027 5.157551 48 H 6.700436 8.105761 9.917401 8.081609 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393291 6.056410 4.762142 4.403924 47 H 4.891524 6.870336 5.982151 4.904015 4.822615 48 H 3.550591 5.129144 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615276903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000013 -0.000004 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3591 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000046 0.000000625 0.000000183 2 9 0.000000328 0.000001045 0.000000619 3 9 -0.000000299 0.000000507 -0.000000047 4 8 -0.000000115 -0.000000013 -0.000000080 5 7 0.000000743 -0.000000070 0.000000404 6 7 0.000000551 -0.000000485 0.000000173 7 7 0.000000919 -0.000000293 0.000000413 8 7 -0.000000225 -0.000000016 -0.000000066 9 7 -0.000000446 -0.000002035 -0.000001107 10 6 0.000000823 -0.000000811 0.000000498 11 6 0.000000701 -0.000000180 0.000000629 12 6 0.000000469 0.000000186 0.000000429 13 6 0.000000021 0.000000326 0.000000130 14 6 -0.000000145 0.000000644 0.000000121 15 6 -0.000000532 0.000000769 -0.000000111 16 6 -0.000000085 0.000000341 0.000000033 17 6 -0.000000009 0.000000139 0.000000039 18 6 -0.000000075 -0.000000152 -0.000000166 19 6 -0.000000335 -0.000001740 -0.000000880 20 6 -0.000000238 -0.000000520 -0.000000369 21 6 -0.000000097 -0.000000704 -0.000000449 22 6 -0.000000244 -0.000001078 -0.000000523 23 6 -0.000000327 -0.000001315 -0.000000791 24 6 -0.000000440 -0.000001114 -0.000000831 25 6 -0.000000444 -0.000000713 -0.000000525 26 6 0.000000036 0.000000564 0.000000193 27 6 -0.000000172 0.000000445 0.000000088 28 6 -0.000000121 0.000000593 0.000000181 29 6 -0.000000037 0.000001001 0.000000330 30 6 0.000000105 0.000001122 0.000000551 31 6 0.000000162 0.000000900 0.000000519 32 1 0.000000895 -0.000000979 0.000000268 33 1 0.000000838 0.000000246 0.000000693 34 1 -0.000000152 -0.000000100 -0.000000164 35 1 -0.000000018 0.000000859 0.000000318 36 1 -0.000000036 0.000000127 0.000000031 37 1 0.000000048 -0.000000583 -0.000000180 38 1 -0.000000068 -0.000001266 -0.000000509 39 1 -0.000000570 -0.000001287 -0.000000910 40 1 -0.000000459 -0.000000594 -0.000000567 41 1 -0.000000238 0.000000170 -0.000000136 42 1 -0.000000036 0.000001144 0.000000395 43 1 0.000000249 0.000001389 0.000000711 44 1 0.000000571 0.000000437 0.000000562 45 1 0.000000438 -0.000000004 0.000000339 46 1 -0.000000667 0.000000529 -0.000000291 47 1 -0.000000665 0.000000971 -0.000000118 48 1 -0.000000554 0.000000972 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000592 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 0.000000027 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= -6.82D-12 DEPred=-1.65D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.13458777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-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 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 -0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00001 0.00001 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56102 -0.00000 0.00000 -0.00000 -0.00000 -1.56102 D15 2.57659 -0.00000 0.00000 0.00000 0.00000 2.57659 D16 0.53645 -0.00000 0.00000 -0.00000 -0.00000 0.53645 D17 1.54051 -0.00000 0.00000 0.00000 0.00000 1.54052 D18 -0.60506 0.00000 0.00000 0.00000 0.00000 -0.60506 D19 -2.64521 0.00000 0.00000 0.00000 0.00000 -2.64520 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 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-0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000014 0.000004 NO Predicted change in Energy=-3.002229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964474 7.976571 6.695314 2 9 0 -1.994936 10.815056 2.800221 3 9 0 2.386831 9.360407 -0.036203 4 8 0 1.081053 8.426437 4.479431 5 7 0 1.111855 11.203964 5.090584 6 7 0 2.122263 10.931502 5.941112 7 7 0 2.691557 12.622700 4.552995 8 7 0 -0.489683 7.380878 6.490442 9 7 0 3.765472 4.212437 11.970499 10 6 0 3.042655 11.807049 5.579358 11 6 0 1.468296 12.209233 4.271949 12 6 0 -0.110369 10.433917 5.116123 13 6 0 -0.055272 9.193683 4.184159 14 6 0 -1.352871 8.342780 4.378979 15 6 0 -1.366028 7.118858 3.456116 16 6 0 -1.475976 7.894158 5.808425 17 6 0 -2.183952 7.277364 8.050476 18 6 0 -0.864670 7.031830 7.769176 19 6 0 2.980409 4.692519 11.260189 20 6 0 0.122900 6.437262 8.679398 21 6 0 -0.115370 6.360387 10.059265 22 6 0 0.815469 5.786753 10.908718 23 6 0 2.015183 5.282230 10.387338 24 6 0 2.268710 5.360262 9.011655 25 6 0 1.328090 5.933259 8.170917 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185284 9.289560 1.978184 28 6 0 1.299775 9.720089 0.665689 29 6 0 0.335905 10.505868 0.054366 30 6 0 -0.782586 10.869127 0.796865 31 6 0 -0.895173 10.438607 2.108428 32 1 0 3.999932 11.861977 6.080462 33 1 0 0.813891 12.605655 3.508066 34 1 0 0.898240 7.980071 5.329394 35 1 0 -2.211522 8.977194 4.142402 36 1 0 -2.733949 7.070003 8.957266 37 1 0 -1.029259 6.767085 10.479604 38 1 0 0.623753 5.734246 11.974966 39 1 0 3.197112 4.969638 8.608938 40 1 0 1.518959 5.987383 7.104989 41 1 0 1.958266 8.675607 2.423283 42 1 0 0.459446 10.823621 -0.974782 43 1 0 -1.569424 11.481979 0.371137 44 1 0 -0.941497 11.084452 4.839065 45 1 0 -0.251451 10.109607 6.148623 46 1 0 -0.485077 6.498889 3.638110 47 1 0 -2.260434 6.516990 3.635718 48 1 0 -1.365577 7.427188 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441294 3.879325 5.595374 2.844137 0.000000 6 N 5.930880 5.179777 6.186003 3.081555 1.348539 7 N 7.626712 5.320058 5.638808 4.495304 2.190268 8 N 2.553706 5.260902 7.402024 2.757638 4.374987 9 N 9.342829 12.683488 13.136329 9.004443 10.161514 10 C 7.211346 5.838234 6.160413 4.060327 2.081009 11 C 6.590718 4.012940 5.245921 3.808221 1.344537 12 C 4.083909 3.010027 5.825366 2.419677 1.444803 13 C 4.031217 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002810 5.874927 2.437432 3.842867 15 C 3.712560 3.806258 5.595068 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930519 4.262274 17 C 1.713058 6.333732 9.519743 4.973227 5.919586 18 C 2.540648 6.346716 8.770317 4.068561 5.337435 19 C 8.183197 11.567652 12.237237 7.970469 9.162665 20 C 3.979691 7.629878 9.467411 4.744955 6.048063 21 C 4.695276 8.721844 10.824953 6.069147 7.046567 22 C 6.069271 9.946353 11.620305 6.955157 7.955169 23 C 6.759253 10.210660 11.199101 6.757367 7.996158 24 C 6.292593 9.301364 9.893374 5.599376 7.131758 25 C 4.977814 7.982407 8.956735 4.461394 6.108645 26 C 5.260829 2.372492 3.623977 2.357390 3.010433 27 C 6.418391 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670856 29 C 7.835307 3.614989 2.350868 4.945754 5.143242 30 C 6.922371 2.342254 3.607692 4.795954 4.705002 31 C 5.602066 1.352690 4.066142 3.684555 3.675213 32 H 7.998586 6.913355 6.802466 4.783941 3.123112 33 H 6.772223 3.405408 5.056443 4.298929 2.134920 34 H 4.097110 4.775388 5.736799 0.977293 3.239776 35 H 2.843508 2.286065 6.225146 3.355290 4.111252 36 H 2.447740 7.244360 10.599567 6.036982 6.843322 37 H 4.419136 8.734502 11.356813 6.573351 7.301493 38 H 6.765953 10.809630 12.669873 7.977472 8.806292 39 H 7.118198 9.739993 9.730050 5.786190 7.456134 40 H 4.921979 7.361040 7.945258 3.610305 5.606807 41 H 6.555323 4.510779 2.588762 2.249296 3.771405 42 H 8.869007 4.502745 2.595523 5.990102 6.112198 43 H 7.364052 2.554662 4.507654 5.765366 5.435046 44 H 4.146929 2.310670 6.149661 3.359328 2.072148 45 H 3.494167 3.840468 6.765642 2.719344 2.043445 46 H 4.204456 4.648766 5.471445 2.622217 5.176640 47 H 3.462250 4.386560 6.570014 3.939971 5.954553 48 H 4.608830 3.468106 4.877593 3.358016 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441954 6.430450 0.000000 9 N 9.176028 11.265220 7.627345 0.000000 10 C 1.320821 1.357195 5.735719 9.952250 0.000000 11 C 2.201448 1.321481 5.662897 11.335494 2.085588 12 C 2.431634 3.599816 3.369522 10.035508 3.470106 13 C 3.293715 4.408999 2.965453 10.001899 4.286422 14 C 4.606333 5.891129 2.475606 10.044319 5.723872 15 C 5.734077 6.925274 3.169190 10.357330 6.776708 16 C 4.710668 6.426784 1.304369 8.888139 5.981740 17 C 6.028734 8.035894 2.305422 7.756031 7.344515 18 C 5.241281 7.365352 1.377538 6.858448 6.547153 19 C 8.243415 10.390267 6.482229 1.162473 9.104517 20 C 5.629730 7.866693 2.461138 5.389761 6.853454 21 C 6.546853 8.798546 3.730686 4.829849 7.727148 22 C 7.270025 9.520772 4.875021 3.508328 8.343045 23 C 7.189901 9.401040 5.085714 2.591209 8.169800 24 C 6.363050 8.532377 4.248310 3.508925 7.344434 25 C 5.530387 7.726385 2.867734 4.831033 6.645097 26 C 4.018417 4.363598 4.421633 11.335530 4.647806 27 C 4.390751 4.473067 5.177746 11.501343 4.770328 28 C 5.474861 5.047114 6.527006 12.814547 5.615797 29 C 6.166524 5.501613 7.202099 13.905518 6.288490 30 C 5.908072 5.408623 6.683598 13.778478 6.195515 31 C 4.902788 4.859095 5.358747 12.559747 5.424618 32 H 2.100201 2.150279 6.356491 9.657275 1.081898 33 H 3.230222 2.148906 6.155661 12.278872 3.145697 34 H 3.253210 5.037141 1.906146 8.156001 4.393945 35 H 5.082949 6.123601 3.320579 10.941045 6.138346 36 H 6.898634 8.925590 3.349417 7.712829 8.198720 37 H 6.918987 9.124549 4.072015 5.633688 8.123677 38 H 8.103358 10.335002 5.833622 3.490891 9.145153 39 H 6.619397 8.676152 4.888206 3.492345 7.480134 40 H 5.114968 7.205213 2.520742 5.645390 6.206264 41 H 4.182233 4.544549 4.920422 10.692764 4.576312 42 H 7.113802 6.226984 8.275439 14.906973 7.113146 43 H 6.704938 6.078251 7.445183 14.691921 6.964374 44 H 3.259528 3.955645 4.080152 10.965286 4.116266 45 H 2.520534 4.186044 2.760354 9.209045 3.749201 46 H 5.634723 6.959101 2.985586 9.629316 6.662574 47 H 6.634063 7.914753 3.468618 10.539976 7.738554 48 H 6.076985 6.932220 4.175827 11.318482 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379720 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883102 3.914322 2.559888 1.532917 0.000000 16 C 5.445123 2.965559 2.519009 1.503240 2.479220 17 C 7.206907 4.782677 4.811648 3.912250 4.669290 18 C 6.669245 4.379710 4.263927 3.667474 4.342973 19 C 10.374149 8.959135 8.918858 8.913628 9.256467 20 C 7.385889 5.359533 5.276057 4.929758 5.473953 21 C 8.379142 6.405336 6.522886 6.142226 6.763210 22 C 9.258571 7.483814 7.588482 7.339787 7.878751 23 C 9.256373 7.670956 7.620084 7.537317 7.927650 24 C 8.367430 6.824746 6.587923 6.593402 6.867896 25 C 7.389821 5.626442 5.332757 5.231839 5.558171 26 C 3.299681 2.514486 1.523586 2.534744 2.994861 27 C 3.723700 3.582586 2.532686 3.619729 3.661342 28 C 4.385129 4.722755 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093164 30 C 4.351846 4.392866 3.848358 4.420316 4.634278 31 C 3.660864 3.108402 2.562016 3.123680 3.613682 32 H 3.130574 4.456891 5.211568 6.628144 7.627444 33 H 1.081163 2.855967 3.585261 4.860601 5.904209 34 H 4.396472 2.661604 1.921875 2.470294 3.062315 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125437 5.740511 5.870934 4.948540 5.668884 37 H 8.624948 6.561780 6.816866 6.309134 7.040351 38 H 10.098276 8.346830 8.551342 8.271065 8.857042 39 H 8.614523 7.279940 6.928147 7.069158 7.210615 40 H 6.836673 5.136337 4.614088 4.607216 4.787240 41 H 4.017978 3.823910 2.724596 3.859942 3.813285 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997296 5.073674 4.697669 5.095514 5.347456 44 H 2.719164 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732479 4.175698 46 H 6.068397 4.220115 2.782951 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158038 3.762388 2.485246 3.716610 1.401804 26 C 3.860726 6.240635 5.749268 10.281209 6.755868 27 C 4.868285 7.230035 6.544864 10.512415 7.360064 28 C 6.122626 8.522813 7.897537 11.846705 8.739653 29 C 6.573670 8.983913 8.545678 12.898019 9.538874 30 C 5.869154 8.214588 7.958939 12.719739 9.088216 31 C 4.527861 6.852907 6.606899 11.480086 7.760469 32 H 6.767804 7.946072 7.060200 8.903376 7.156353 33 H 5.721306 7.616511 7.214024 11.287467 8.078937 34 H 2.423583 4.171090 3.155875 7.093500 3.768812 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779750 4.033553 2.685833 4.591099 2.151776 41 H 4.885066 7.125893 6.264945 9.746828 6.893311 42 H 7.638030 10.050809 9.622253 13.915465 10.609270 43 H 6.515005 8.776598 8.662071 13.615035 9.866121 44 H 3.376878 5.133300 5.001519 9.872638 6.121885 45 H 2.554097 3.920868 3.531988 8.118981 4.475609 46 H 2.763860 4.791782 4.182562 8.565550 5.078191 47 H 2.689353 4.480414 4.393028 9.430148 5.579010 48 H 3.434340 5.703709 5.399248 10.233831 6.521413 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030051 9.070263 9.022092 7.912760 6.702736 27 C 8.693424 9.600045 9.352075 8.129139 7.045218 28 C 10.076185 10.982957 10.710596 9.465837 8.406506 29 C 10.839127 11.845548 11.699431 10.509330 9.368649 30 C 10.323080 11.429518 11.446314 10.350883 9.121096 31 C 8.969714 10.100057 10.178347 9.135331 7.873679 32 H 7.939400 8.388159 8.110578 7.339027 6.830698 33 H 9.098632 10.063155 10.119291 9.214212 8.156436 34 H 5.101221 5.995527 5.840266 4.722354 3.528238 35 H 6.800794 8.069983 8.397442 7.540842 6.166306 36 H 2.928295 4.248914 5.272144 5.287038 4.290768 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244297 9.036264 8.657045 7.382041 6.399445 42 H 11.916420 12.911792 12.736762 11.526085 10.407401 43 H 11.054628 12.213269 12.313025 11.263447 10.001022 44 H 7.088707 8.245801 8.555178 7.777036 6.541181 45 H 5.419251 6.517967 6.812335 6.091341 4.901684 46 H 6.433281 7.420263 7.299565 6.144494 4.914657 47 H 6.774053 7.930383 8.086403 7.124034 5.812597 48 H 7.826011 8.928275 8.927703 7.816105 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617316 5.600737 6.418591 7.181780 7.195459 33 H 3.147779 3.670825 4.079422 4.070089 3.593728 34 H 3.193343 3.609400 4.993901 5.875526 5.631664 35 H 2.762218 4.039765 4.996863 5.053541 4.100474 36 H 7.294822 8.306287 9.593963 10.024510 9.210499 37 H 8.335481 9.140089 10.509880 11.159201 10.518700 38 H 10.049678 10.625028 12.010150 12.843362 12.381225 39 H 8.134265 8.165542 9.447851 10.583811 10.567424 40 H 5.881488 6.107360 7.446189 8.457400 8.301865 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985967 4.051049 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321367 3.651480 4.732558 5.438117 5.221126 47 H 4.004045 4.723085 5.635246 5.956359 5.402242 48 H 2.662851 3.187455 3.923818 4.232237 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025315 4.971959 0.000000 35 H 2.829408 7.117599 4.766680 3.474742 0.000000 36 H 7.850806 8.751238 8.539577 5.213681 5.205114 37 H 9.141917 8.402567 9.278386 5.631274 6.814871 38 H 11.035702 9.148379 10.905999 7.020164 8.938935 39 H 9.429371 7.385258 9.487222 5.010282 8.078600 40 H 7.113863 6.458772 7.565481 2.740225 5.624268 41 H 3.368889 5.262728 4.234574 3.170632 4.520338 42 H 3.389604 7.961765 4.837066 6.929715 6.060440 43 H 2.135748 7.984893 4.096726 6.552636 4.572601 44 H 2.806357 5.153963 2.677126 3.641735 2.557115 45 H 4.104363 4.598881 3.786522 2.554966 3.024758 46 H 4.246113 7.405613 6.244743 2.639680 3.062176 47 H 4.424435 8.587074 6.821995 3.871223 2.512315 48 H 3.062602 7.870496 5.725142 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707964 2.456688 0.000000 39 H 6.301615 4.959075 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801822 10.083015 7.316507 5.416449 42 H 11.087515 12.242332 13.914910 11.559049 9.475994 43 H 9.723335 11.167055 13.133747 11.532208 9.223528 44 H 6.023973 7.103734 9.055153 8.290414 6.096587 45 H 4.826018 5.525833 7.338667 6.660707 4.587125 46 H 5.803190 6.868341 8.444961 6.372304 4.036961 47 H 5.371119 6.958242 8.858572 7.544006 5.157533 48 H 6.700440 8.105760 9.917394 8.081594 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985941 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490535 6.393293 6.056410 4.762142 4.403923 47 H 4.891529 6.870337 5.982148 4.904014 4.822614 48 H 3.550595 5.129146 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611648822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000016 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2668 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3047 2474. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000523 0.000000267 2 9 0.000000294 0.000001068 0.000000651 3 9 -0.000000326 0.000000492 -0.000000025 4 8 -0.000000104 0.000000007 -0.000000101 5 7 0.000000444 -0.000000245 0.000000460 6 7 0.000000719 -0.000000527 0.000000352 7 7 0.000000968 -0.000000518 0.000000645 8 7 -0.000000108 0.000000040 -0.000000240 9 7 -0.000000468 -0.000002007 -0.000001123 10 6 0.000000809 -0.000000557 0.000000185 11 6 0.000000926 0.000000045 0.000000545 12 6 0.000000417 0.000000155 0.000000333 13 6 0.000000065 0.000000341 0.000000197 14 6 -0.000000142 0.000000570 0.000000134 15 6 -0.000000536 0.000000802 -0.000000078 16 6 -0.000000210 0.000000413 0.000000093 17 6 -0.000000165 0.000000146 -0.000000007 18 6 -0.000000252 -0.000000065 -0.000000189 19 6 -0.000000434 -0.000001683 -0.000000989 20 6 -0.000000183 -0.000000550 -0.000000368 21 6 -0.000000099 -0.000000763 -0.000000214 22 6 -0.000000079 -0.000001145 -0.000000556 23 6 -0.000000345 -0.000001302 -0.000000699 24 6 -0.000000442 -0.000001133 -0.000000679 25 6 -0.000000302 -0.000000766 -0.000000622 26 6 0.000000007 0.000000551 0.000000279 27 6 -0.000000085 0.000000396 0.000000017 28 6 -0.000000203 0.000000702 0.000000041 29 6 0.000000008 0.000000961 0.000000405 30 6 0.000000186 0.000001117 0.000000510 31 6 0.000000117 0.000000953 0.000000385 32 1 0.000000834 -0.000001042 0.000000244 33 1 0.000000781 0.000000251 0.000000680 34 1 -0.000000133 -0.000000143 -0.000000121 35 1 -0.000000006 0.000000871 0.000000324 36 1 -0.000000024 0.000000111 -0.000000000 37 1 0.000000031 -0.000000575 -0.000000202 38 1 -0.000000077 -0.000001248 -0.000000568 39 1 -0.000000583 -0.000001263 -0.000000920 40 1 -0.000000473 -0.000000585 -0.000000583 41 1 -0.000000250 0.000000133 -0.000000104 42 1 -0.000000041 0.000001135 0.000000431 43 1 0.000000254 0.000001395 0.000000723 44 1 0.000000561 0.000000421 0.000000618 45 1 0.000000470 0.000000038 0.000000348 46 1 -0.000000661 0.000000538 -0.000000292 47 1 -0.000000657 0.000000966 -0.000000129 48 1 -0.000000554 0.000000974 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000035 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= -8.19D-12 DEPred=-3.00D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.56425125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -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 0.000016 0.000004 NO Predicted change in Energy=-3.647879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976543 6.695303 2 9 0 -1.994933 10.815067 2.800230 3 9 0 2.386822 9.360405 -0.036207 4 8 0 1.081048 8.426428 4.479426 5 7 0 1.111862 11.203951 5.090590 6 7 0 2.122270 10.931482 5.941115 7 7 0 2.691573 12.622678 4.553001 8 7 0 -0.489687 7.380878 6.490439 9 7 0 3.765485 4.212480 11.970508 10 6 0 3.042667 11.807023 5.579361 11 6 0 1.468308 12.209220 4.271956 12 6 0 -0.110365 10.433909 5.116127 13 6 0 -0.055274 9.193679 4.184159 14 6 0 -1.352876 8.342780 4.378976 15 6 0 -1.366039 7.118862 3.456108 16 6 0 -1.475982 7.894151 5.808420 17 6 0 -2.183962 7.277338 8.050465 18 6 0 -0.864675 7.031820 7.769170 19 6 0 2.980419 4.692553 11.260195 20 6 0 0.122897 6.437262 8.679395 21 6 0 -0.115375 6.360387 10.059262 22 6 0 0.815468 5.786763 10.908718 23 6 0 2.015189 5.282251 10.387342 24 6 0 2.268718 5.360284 9.011659 25 6 0 1.328094 5.933270 8.170918 26 6 0 0.068880 9.646685 2.734785 27 6 0 1.185278 9.289558 1.978182 28 6 0 1.299769 9.720091 0.665688 29 6 0 0.335904 10.505878 0.054370 30 6 0 -0.782584 10.869140 0.796872 31 6 0 -0.895172 10.438615 2.108434 32 1 0 3.999946 11.861943 6.080463 33 1 0 0.813904 12.605647 3.508075 34 1 0 0.898237 7.980063 5.329391 35 1 0 -2.211525 8.977198 4.142403 36 1 0 -2.733960 7.069968 8.957252 37 1 0 -1.029269 6.767077 10.479598 38 1 0 0.623750 5.734256 11.974966 39 1 0 3.197125 4.969669 8.608945 40 1 0 1.518966 5.987395 7.104990 41 1 0 1.958257 8.675599 2.423277 42 1 0 0.459445 10.823635 -0.974777 43 1 0 -1.569419 11.481999 0.371148 44 1 0 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6.333737 9.519743 4.973230 5.919595 18 C 2.540648 6.346716 8.770316 4.068560 5.337431 19 C 8.183197 11.567641 12.237234 7.970462 9.162633 20 C 3.979691 7.629874 9.467410 4.744953 6.048050 21 C 4.695275 8.721839 10.824952 6.069145 7.046554 22 C 6.069271 9.946345 11.620304 6.955153 7.955149 23 C 6.759253 10.210651 11.199099 6.757361 7.996131 24 C 6.292593 9.301356 9.893371 5.599369 7.131728 25 C 4.977814 7.982402 8.956732 4.461387 6.108621 26 C 5.260834 2.372493 3.623977 2.357390 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654774 28 C 7.588154 4.075574 1.343024 4.033113 4.670857 29 C 7.835311 3.614989 2.350868 4.945754 5.143241 30 C 6.922376 2.342254 3.607692 4.795954 4.705002 31 C 5.602073 1.352690 4.066142 3.684556 3.675212 32 H 7.998603 6.913353 6.802464 4.783937 3.123112 33 H 6.772241 3.405406 5.056442 4.298926 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239771 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843335 37 H 4.419136 8.734497 11.356812 6.573351 7.301487 38 H 6.765953 10.809622 12.669872 7.977470 8.806273 39 H 7.118198 9.739986 9.730047 5.786181 7.456100 40 H 4.921980 7.361037 7.945255 3.610297 5.606782 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112198 43 H 7.364059 2.554662 4.507654 5.765366 5.435045 44 H 4.146947 2.310669 6.149663 3.359328 2.072149 45 H 3.494187 3.840468 6.765643 2.719343 2.043445 46 H 4.204447 4.648767 5.471439 2.622216 5.176638 47 H 3.462235 4.386564 6.570010 3.939971 5.954552 48 H 4.608822 3.468107 4.877589 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430439 0.000000 9 N 9.175986 11.265174 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952201 0.000000 11 C 2.201448 1.321481 5.662887 11.335456 2.085588 12 C 2.431634 3.599816 3.369513 10.035484 3.470106 13 C 3.293714 4.408997 2.965449 10.001889 4.286420 14 C 4.606332 5.891128 2.475606 10.044320 5.723871 15 C 5.734076 6.925271 3.169197 10.357345 6.776706 16 C 4.710670 6.426785 1.304369 8.888139 5.981741 17 C 6.028744 8.035904 2.305422 7.756031 7.344525 18 C 5.241277 7.365347 1.377538 6.858448 6.547148 19 C 8.243377 10.390225 6.482229 1.162473 9.104473 20 C 5.629714 7.866677 2.461138 5.389761 6.853437 21 C 6.546839 8.798532 3.730685 4.829849 7.727133 22 C 7.270003 9.520749 4.875020 3.508328 8.343021 23 C 7.189868 9.401005 5.085714 2.591209 8.169763 24 C 6.363013 8.532339 4.248311 3.508925 7.344393 25 C 5.530357 7.726356 2.867735 4.831033 6.645066 26 C 4.018417 4.363596 4.421630 11.335522 4.647804 27 C 4.390753 4.473065 5.177743 11.501338 4.770326 28 C 5.474862 5.047111 6.527005 12.814542 5.615796 29 C 6.166524 5.501609 7.202098 13.905511 6.288487 30 C 5.908071 5.408620 6.683597 13.778469 6.195512 31 C 4.902787 4.859093 5.358745 12.559737 5.424616 32 H 2.100200 2.150279 6.356479 9.657219 1.081898 33 H 3.230222 2.148906 6.155652 12.278838 3.145697 34 H 3.253204 5.037133 1.906144 8.155994 4.393938 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898648 8.925605 3.349417 7.712830 8.198735 37 H 6.918981 9.124543 4.072013 5.633688 8.123672 38 H 8.103337 10.334980 5.833621 3.490891 9.145131 39 H 6.619353 8.676106 4.888208 3.492345 7.480083 40 H 5.114937 7.205182 2.520745 5.645390 6.206229 41 H 4.182235 4.544548 4.920420 10.692760 4.576312 42 H 7.113802 6.226980 8.275438 14.906967 7.113143 43 H 6.704937 6.078248 7.445182 14.691912 6.964371 44 H 3.259529 3.955647 4.080143 10.965260 4.116267 45 H 2.520534 4.186045 2.760343 9.209018 3.749201 46 H 5.634721 6.959095 2.985595 9.629336 6.662570 47 H 6.634063 7.914751 3.468626 10.539996 7.738551 48 H 6.076984 6.932217 4.175833 11.318498 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669241 4.379707 4.263926 3.667474 4.342977 19 C 10.374114 8.959112 8.918848 8.913629 9.256482 20 C 7.385875 5.359523 5.276053 4.929758 5.473961 21 C 8.379129 6.405325 6.522882 6.142226 6.763216 22 C 9.258550 7.483799 7.588476 7.339787 7.878760 23 C 9.256344 7.670936 7.620076 7.537317 7.927663 24 C 8.367399 6.824726 6.587914 6.593404 6.867911 25 C 7.389797 5.626425 5.332750 5.231841 5.558184 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723699 3.582587 2.532686 3.619728 3.661339 28 C 4.385127 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093163 30 C 4.351843 4.392866 3.848359 4.420317 4.634279 31 C 3.660862 3.108402 2.562017 3.123681 3.613682 32 H 3.130573 4.456891 5.211565 6.628142 7.627440 33 H 1.081163 2.855967 3.585260 4.860601 5.904207 34 H 4.396466 2.661601 1.921875 2.470296 3.062319 35 H 4.899379 2.735877 2.167493 1.093495 2.153895 36 H 8.125451 5.740522 5.870938 4.948540 5.668879 37 H 8.624942 6.561773 6.816863 6.309132 7.040354 38 H 10.098256 8.346816 8.551336 8.271064 8.857050 39 H 8.614486 7.279917 6.928138 7.069160 7.210633 40 H 6.836648 5.136321 4.614082 4.607220 4.787256 41 H 4.017977 3.823911 2.724595 3.859939 3.813280 42 H 5.519588 6.129900 5.434732 6.172667 6.057265 43 H 4.997293 5.073673 4.697669 5.095515 5.347457 44 H 2.719166 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068393 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707091 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158040 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749267 10.281202 6.755865 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573671 8.983915 8.545678 12.898013 9.538872 30 C 5.869155 8.214591 7.958938 12.719731 9.088213 31 C 4.527862 6.852911 6.606899 11.480077 7.760466 32 H 6.767804 7.946082 7.060195 8.903326 7.156334 33 H 5.721308 7.616520 7.214021 11.287436 8.078925 34 H 2.423585 4.171093 3.155875 7.093493 3.768809 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825946 2.737585 2.728297 4.581547 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779753 4.033553 2.685834 4.591099 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638031 10.050811 9.622253 13.915459 10.609268 43 H 6.515007 8.776602 8.662071 13.615027 9.866118 44 H 3.376879 5.133309 5.001516 9.872614 6.121874 45 H 2.554100 3.920878 3.531984 8.118956 4.475596 46 H 2.763860 4.791779 4.182567 8.565569 5.078202 47 H 2.689353 4.480408 4.393032 9.430167 5.579020 48 H 3.434340 5.703706 5.399251 10.233845 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030048 9.070258 9.022086 7.912754 6.702732 27 C 8.693423 9.600042 9.352070 8.129135 7.045214 28 C 10.076184 10.982954 10.710593 9.465834 8.406503 29 C 10.839125 11.845544 11.699427 10.509326 9.368647 30 C 10.323076 11.429513 11.446308 10.350878 9.121092 31 C 8.969710 10.100051 10.178340 9.135325 7.873675 32 H 7.939384 8.388132 8.110537 7.338980 6.830663 33 H 9.098620 10.063136 10.119265 9.214185 8.156415 34 H 5.101220 5.995524 5.840260 4.722347 3.528231 35 H 6.800792 8.069981 8.397440 7.540842 6.166306 36 H 2.928297 4.248915 5.272144 5.287038 4.290768 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244296 9.036263 8.657041 7.382037 6.399441 42 H 11.916418 12.911788 12.736758 11.526082 10.407399 43 H 11.054624 12.213263 12.313018 11.263442 10.001019 44 H 7.088695 8.245785 8.555158 7.777016 6.541165 45 H 5.419239 6.517949 6.812312 6.091318 4.901664 46 H 6.433291 7.420277 7.299582 6.144513 4.914674 47 H 6.774061 7.930395 8.086420 7.124054 5.812614 48 H 7.826017 8.928284 8.927715 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617314 5.600735 6.418589 7.181777 7.195456 33 H 3.147777 3.670823 4.079420 4.070086 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335479 9.140088 10.509879 11.159199 10.518696 38 H 10.049673 10.625026 12.010148 12.843358 12.381219 39 H 8.134258 8.165537 9.447847 10.583807 10.567419 40 H 5.881484 6.107356 7.446186 8.457398 8.301863 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651474 4.732554 5.438114 5.221125 47 H 4.004045 4.723082 5.635243 5.956358 5.402243 48 H 2.662850 3.187452 3.923815 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462590 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025306 4.971954 0.000000 35 H 2.829409 7.117598 4.766680 3.474743 0.000000 36 H 7.850811 8.751253 8.539591 5.213684 5.205116 37 H 9.141913 8.402562 9.278379 5.631274 6.814867 38 H 11.035695 9.148355 10.905980 7.020161 8.938931 39 H 9.429365 7.385200 9.487190 5.010273 8.078600 40 H 7.113860 6.458733 7.565460 2.740217 5.624270 41 H 3.368889 5.262727 4.234574 3.170632 4.520336 42 H 3.389604 7.961761 4.837062 6.929716 6.060441 43 H 2.135748 7.984890 4.096722 6.552637 4.572602 44 H 2.806357 5.153964 2.677128 3.641733 2.557116 45 H 4.104363 4.598881 3.786523 2.554962 3.024759 46 H 4.246112 7.405607 6.244739 2.639685 3.062175 47 H 4.424437 8.587071 6.821994 3.871227 2.512316 48 H 3.062602 7.870492 5.725140 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305484 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301614 4.959074 4.305455 0.000000 40 H 4.763425 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801822 10.083013 7.316502 5.416443 42 H 11.087517 12.242330 13.914906 11.559046 9.475993 43 H 9.723340 11.167051 13.133740 11.532202 9.223526 44 H 6.023985 7.103726 9.055136 8.290392 6.096572 45 H 4.826032 5.525826 7.338651 6.660680 4.587106 46 H 5.803185 6.868347 8.444973 6.372326 4.036981 47 H 5.371110 6.958245 8.858582 7.544029 5.157553 48 H 6.700436 8.105762 9.917402 8.081611 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393290 6.056410 4.762142 4.403924 47 H 4.891524 6.870336 5.982151 4.904015 4.822615 48 H 3.550591 5.129144 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616183247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000019 -0.000007 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3524 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3250 380. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 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 -0.000000052 0.000000627 0.000000164 2 9 0.000000312 0.000001049 0.000000636 3 9 -0.000000297 0.000000504 -0.000000047 4 8 -0.000000135 -0.000000023 -0.000000067 5 7 0.000000710 -0.000000027 0.000000364 6 7 0.000000622 -0.000000551 0.000000249 7 7 0.000000875 -0.000000390 0.000000500 8 7 -0.000000250 0.000000033 -0.000000113 9 7 -0.000000418 -0.000002057 -0.000001079 10 6 0.000000824 -0.000000722 0.000000408 11 6 0.000000730 -0.000000091 0.000000550 12 6 0.000000419 0.000000152 0.000000430 13 6 0.000000034 0.000000328 0.000000133 14 6 -0.000000151 0.000000636 0.000000130 15 6 -0.000000523 0.000000760 -0.000000119 16 6 -0.000000024 0.000000357 0.000000033 17 6 -0.000000020 0.000000163 0.000000037 18 6 -0.000000116 -0.000000179 -0.000000140 19 6 -0.000000515 -0.000001628 -0.000001051 20 6 -0.000000208 -0.000000533 -0.000000344 21 6 -0.000000090 -0.000000712 -0.000000370 22 6 -0.000000114 -0.000001129 -0.000000578 23 6 -0.000000281 -0.000001347 -0.000000726 24 6 -0.000000457 -0.000001124 -0.000000695 25 6 -0.000000379 -0.000000744 -0.000000541 26 6 0.000000026 0.000000565 0.000000210 27 6 -0.000000184 0.000000456 0.000000095 28 6 -0.000000125 0.000000594 0.000000183 29 6 -0.000000042 0.000000997 0.000000333 30 6 0.000000110 0.000001129 0.000000531 31 6 0.000000219 0.000000865 0.000000524 32 1 0.000000892 -0.000000996 0.000000286 33 1 0.000000833 0.000000228 0.000000711 34 1 -0.000000159 -0.000000074 -0.000000195 35 1 -0.000000015 0.000000854 0.000000318 36 1 -0.000000029 0.000000113 0.000000042 37 1 0.000000032 -0.000000574 -0.000000194 38 1 -0.000000084 -0.000001254 -0.000000536 39 1 -0.000000590 -0.000001280 -0.000000926 40 1 -0.000000474 -0.000000593 -0.000000575 41 1 -0.000000242 0.000000175 -0.000000139 42 1 -0.000000038 0.000001147 0.000000393 43 1 0.000000240 0.000001394 0.000000712 44 1 0.000000593 0.000000432 0.000000563 45 1 0.000000443 0.000000004 0.000000343 46 1 -0.000000678 0.000000530 -0.000000296 47 1 -0.000000666 0.000000970 -0.000000119 48 1 -0.000000555 0.000000968 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000592 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 0.000000029 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= 3.87D-11 DEPred=-3.65D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.50223931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000017 0.000004 NO Predicted change in Energy=-4.024695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964474 7.976569 6.695313 2 9 0 -1.994936 10.815055 2.800221 3 9 0 2.386832 9.360408 -0.036202 4 8 0 1.081053 8.426437 4.479431 5 7 0 1.111854 11.203965 5.090584 6 7 0 2.122264 10.931502 5.941109 7 7 0 2.691553 12.622704 4.552996 8 7 0 -0.489683 7.380877 6.490441 9 7 0 3.765471 4.212436 11.970499 10 6 0 3.042654 11.807051 5.579356 11 6 0 1.468291 12.209236 4.271951 12 6 0 -0.110369 10.433916 5.116123 13 6 0 -0.055272 9.193682 4.184160 14 6 0 -1.352871 8.342779 4.378978 15 6 0 -1.366027 7.118857 3.456115 16 6 0 -1.475976 7.894157 5.808424 17 6 0 -2.183952 7.277363 8.050475 18 6 0 -0.864670 7.031829 7.769175 19 6 0 2.980408 4.692519 11.260189 20 6 0 0.122900 6.437261 8.679398 21 6 0 -0.115367 6.360394 10.059266 22 6 0 0.815472 5.786759 10.908719 23 6 0 2.015183 5.282229 10.387338 24 6 0 2.268707 5.360254 9.011654 25 6 0 1.328087 5.933251 8.170916 26 6 0 0.068883 9.646684 2.734784 27 6 0 1.185285 9.289561 1.978185 28 6 0 1.299776 9.720090 0.665689 29 6 0 0.335906 10.505869 0.054366 30 6 0 -0.782585 10.869127 0.796865 31 6 0 -0.895172 10.438607 2.108429 32 1 0 3.999932 11.861979 6.080458 33 1 0 0.813885 12.605659 3.508071 34 1 0 0.898241 7.980070 5.329394 35 1 0 -2.211522 8.977193 4.142401 36 1 0 -2.733949 7.070002 8.957265 37 1 0 -1.029254 6.767098 10.479606 38 1 0 0.623758 5.734258 11.974968 39 1 0 3.197106 4.969625 8.608937 40 1 0 1.518954 5.987370 7.104988 41 1 0 1.958267 8.675608 2.423283 42 1 0 0.459448 10.823622 -0.974781 43 1 0 -1.569423 11.481980 0.371138 44 1 0 -0.941498 11.084450 4.839066 45 1 0 -0.251450 10.109605 6.148624 46 1 0 -0.485075 6.498888 3.638109 47 1 0 -2.260432 6.516989 3.635716 48 1 0 -1.365575 7.427187 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441294 3.879324 5.595374 2.844138 0.000000 6 N 5.930881 5.179775 6.185999 3.081554 1.348539 7 N 7.626712 5.320056 5.638809 4.495307 2.190268 8 N 2.553706 5.260902 7.402024 2.757638 4.374987 9 N 9.342828 12.683488 13.136329 9.004443 10.161515 10 C 7.211347 5.838232 6.160410 4.060328 2.081009 11 C 6.590717 4.012938 5.245925 3.808225 1.344537 12 C 4.083908 3.010027 5.825366 2.419677 1.444803 13 C 4.031217 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002810 5.874927 2.437432 3.842867 15 C 3.712560 3.806259 5.595068 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930519 4.262275 17 C 1.713058 6.333732 9.519743 4.973227 5.919586 18 C 2.540648 6.346716 8.770317 4.068561 5.337435 19 C 8.183196 11.567651 12.237237 7.970469 9.162666 20 C 3.979691 7.629877 9.467411 4.744955 6.048064 21 C 4.695276 8.721842 10.824951 6.069144 7.046563 22 C 6.069271 9.946351 11.620303 6.955155 7.955165 23 C 6.759253 10.210659 11.199101 6.757367 7.996159 24 C 6.292592 9.301365 9.893376 5.599379 7.131763 25 C 4.977814 7.982409 8.956737 4.461397 6.108651 26 C 5.260829 2.372492 3.623977 2.357390 3.010433 27 C 6.418391 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670856 29 C 7.835307 3.614989 2.350868 4.945754 5.143241 30 C 6.922370 2.342254 3.607692 4.795954 4.705001 31 C 5.602066 1.352690 4.066142 3.684555 3.675211 32 H 7.998587 6.913353 6.802462 4.783941 3.123112 33 H 6.772221 3.405405 5.056451 4.298933 2.134920 34 H 4.097110 4.775388 5.736799 0.977293 3.239777 35 H 2.843509 2.286065 6.225146 3.355290 4.111252 36 H 2.447741 7.244360 10.599567 6.036982 6.843323 37 H 4.419137 8.734497 11.356809 6.573347 7.301485 38 H 6.765954 10.809627 12.669870 7.977469 8.806286 39 H 7.118197 9.739996 9.730054 5.786195 7.456143 40 H 4.921978 7.361045 7.945262 3.610312 5.606818 41 H 6.555323 4.510779 2.588762 2.249296 3.771405 42 H 8.869007 4.502745 2.595523 5.990102 6.112197 43 H 7.364052 2.554662 4.507654 5.765366 5.435045 44 H 4.146927 2.310670 6.149662 3.359328 2.072148 45 H 3.494168 3.840469 6.765642 2.719343 2.043445 46 H 4.204456 4.648767 5.471445 2.622217 5.176641 47 H 3.462251 4.386561 6.570014 3.939971 5.954553 48 H 4.608830 3.468107 4.877592 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430452 0.000000 9 N 9.176030 11.265224 7.627345 0.000000 10 C 1.320821 1.357194 5.735721 9.952254 0.000000 11 C 2.201448 1.321481 5.662898 11.335497 2.085588 12 C 2.431634 3.599816 3.369521 10.035508 3.470106 13 C 3.293714 4.409000 2.965453 10.001898 4.286421 14 C 4.606333 5.891129 2.475606 10.044319 5.723873 15 C 5.734076 6.925275 3.169190 10.357330 6.776708 16 C 4.710669 6.426785 1.304369 8.888138 5.981741 17 C 6.028736 8.035894 2.305422 7.756030 7.344516 18 C 5.241283 7.365353 1.377538 6.858447 6.547155 19 C 8.243417 10.390270 6.482229 1.162473 9.104521 20 C 5.629732 7.866695 2.461138 5.389760 6.853457 21 C 6.546849 8.798542 3.730685 4.829848 7.727145 22 C 7.270023 9.520769 4.875020 3.508327 8.343043 23 C 7.189903 9.401043 5.085714 2.591209 8.169804 24 C 6.363057 8.532386 4.248311 3.508925 7.344444 25 C 5.530395 7.726394 2.867735 4.831033 6.645107 26 C 4.018414 4.363598 4.421633 11.335530 4.647804 27 C 4.390748 4.473069 5.177745 11.501344 4.770326 28 C 5.474857 5.047115 6.527006 12.814547 5.615794 29 C 6.166521 5.501612 7.202099 13.905518 6.288487 30 C 5.908069 5.408621 6.683598 13.778477 6.195512 31 C 4.902786 4.859094 5.358746 12.559746 5.424615 32 H 2.100201 2.150279 6.356492 9.657280 1.081898 33 H 3.230222 2.148906 6.155661 12.278874 3.145697 34 H 3.253210 5.037144 1.906146 8.156001 4.393947 35 H 5.082949 6.123601 3.320579 10.941045 6.138346 36 H 6.898636 8.925591 3.349417 7.712828 8.198722 37 H 6.918979 9.124540 4.072014 5.633688 8.123670 38 H 8.103352 10.334996 5.833621 3.490891 9.145148 39 H 6.619408 8.676167 4.888207 3.492345 7.480148 40 H 5.114981 7.205228 2.520744 5.645390 6.206279 41 H 4.182230 4.544552 4.920422 10.692765 4.576311 42 H 7.113799 6.226983 8.275439 14.906973 7.113142 43 H 6.704936 6.078249 7.445183 14.691921 6.964371 44 H 3.259529 3.955644 4.080150 10.965284 4.116266 45 H 2.520535 4.186044 2.760353 9.209044 3.749201 46 H 5.634722 6.959103 2.985586 9.629316 6.662575 47 H 6.634063 7.914754 3.468618 10.539975 7.738554 48 H 6.076984 6.932221 4.175827 11.318482 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379721 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519008 1.503240 2.479220 17 C 7.206907 4.782677 4.811648 3.912250 4.669290 18 C 6.669245 4.379709 4.263927 3.667474 4.342973 19 C 10.374151 8.959134 8.918857 8.913628 9.256467 20 C 7.385889 5.359533 5.276057 4.929758 5.473953 21 C 8.379137 6.405331 6.522884 6.142226 6.763211 22 C 9.258568 7.483810 7.588480 7.339787 7.878752 23 C 9.256375 7.670955 7.620084 7.537317 7.927650 24 C 8.367437 6.824749 6.587925 6.593403 6.867895 25 C 7.389829 5.626446 5.332759 5.231840 5.558170 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723703 3.582586 2.532686 3.619729 3.661342 28 C 4.385131 4.722755 3.806953 4.766763 4.653965 29 C 4.687407 5.081901 4.350867 5.121835 5.093164 30 C 4.351845 4.392866 3.848358 4.420316 4.634279 31 C 3.660863 3.108402 2.562016 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628144 7.627443 33 H 1.081163 2.855967 3.585264 4.860602 5.904211 34 H 4.396474 2.661604 1.921875 2.470294 3.062315 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125436 5.740510 5.870934 4.948540 5.668884 37 H 8.624939 6.561772 6.816861 6.309132 7.040353 38 H 10.098269 8.346824 8.551339 8.271064 8.857043 39 H 8.614535 7.279946 6.928151 7.069159 7.210614 40 H 6.836686 5.136345 4.614094 4.607218 4.787238 41 H 4.017982 3.823910 2.724596 3.859942 3.813285 42 H 5.519592 6.129900 5.434732 6.172667 6.057267 43 H 4.997295 5.073674 4.697669 5.095514 5.347457 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068399 4.220115 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942200 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749268 10.281209 6.755868 27 C 4.868285 7.230035 6.544864 10.512415 7.360064 28 C 6.122626 8.522813 7.897537 11.846705 8.739653 29 C 6.573670 8.983913 8.545678 12.898019 9.538874 30 C 5.869153 8.214588 7.958938 12.719739 9.088216 31 C 4.527861 6.852907 6.606899 11.480086 7.760469 32 H 6.767805 7.946074 7.060203 8.903381 7.156356 33 H 5.721306 7.616509 7.214024 11.287469 8.078937 34 H 2.423583 4.171090 3.155875 7.093500 3.768812 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825947 2.737586 2.728297 4.581547 2.162636 38 H 6.862967 5.066168 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779751 4.033552 2.685833 4.591098 2.151776 41 H 4.885066 7.125893 6.264945 9.746829 6.893311 42 H 7.638030 10.050809 9.622253 13.915465 10.609270 43 H 6.515005 8.776598 8.662071 13.615035 9.866120 44 H 3.376876 5.133298 5.001518 9.872636 6.121883 45 H 2.554097 3.920867 3.531987 8.118980 4.475608 46 H 2.763860 4.791782 4.182562 8.565550 5.078191 47 H 2.689353 4.480414 4.393028 9.430148 5.579010 48 H 3.434340 5.703710 5.399248 10.233831 6.521413 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030049 9.070261 9.022092 7.912762 6.702739 27 C 8.693422 9.600043 9.352075 8.129142 7.045220 28 C 10.076183 10.982955 10.710596 9.465840 8.406508 29 C 10.839125 11.845546 11.699431 10.509333 9.368652 30 C 10.323077 11.429516 11.446314 10.350885 9.121098 31 C 8.969712 10.100055 10.178347 9.135333 7.873681 32 H 7.939397 8.388157 8.110582 7.339038 6.830708 33 H 9.098627 10.063151 10.119292 9.214219 8.156443 34 H 5.101219 5.995526 5.840266 4.722356 3.528240 35 H 6.800794 8.069983 8.397442 7.540843 6.166307 36 H 2.928297 4.248915 5.272143 5.287037 4.290767 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244295 9.036263 8.657045 7.382044 6.399447 42 H 11.916418 12.911790 12.736762 11.526088 10.407403 43 H 11.054626 12.213267 12.313025 11.263449 10.001024 44 H 7.088701 8.245796 8.555177 7.777038 6.541184 45 H 5.419246 6.517962 6.812333 6.091344 4.901687 46 H 6.433282 7.420264 7.299565 6.144492 4.914656 47 H 6.774055 7.930384 8.086403 7.124033 5.812595 48 H 7.826011 8.928275 8.927702 7.816105 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617314 5.600734 6.418587 7.181776 7.195455 33 H 3.147782 3.670831 4.079428 4.070093 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631664 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294822 8.306287 9.593963 10.024510 9.210499 37 H 8.335477 9.140085 10.509876 11.159197 10.518695 38 H 10.049675 10.625025 12.010147 12.843359 12.381222 39 H 8.134269 8.165546 9.447855 10.583815 10.567428 40 H 5.881493 6.107365 7.446193 8.457405 8.301870 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929692 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438117 5.221127 47 H 4.004046 4.723085 5.635246 5.956359 5.402242 48 H 2.662851 3.187455 3.923818 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462589 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025316 4.971962 0.000000 35 H 2.829408 7.117599 4.766679 3.474742 0.000000 36 H 7.850806 8.751241 8.539575 5.213681 5.205115 37 H 9.141912 8.402560 9.278376 5.631271 6.814869 38 H 11.035699 9.148374 10.905992 7.020161 8.938934 39 H 9.429375 7.385274 9.487234 5.010286 8.078601 40 H 7.113868 6.458787 7.565493 2.740232 5.624269 41 H 3.368889 5.262726 4.234581 3.170632 4.520338 42 H 3.389604 7.961760 4.837070 6.929715 6.060440 43 H 2.135748 7.984889 4.096725 6.552636 4.572601 44 H 2.806357 5.153963 2.677124 3.641735 2.557115 45 H 4.104363 4.598882 3.786522 2.554965 3.024759 46 H 4.246114 7.405613 6.244746 2.639680 3.062176 47 H 4.424436 8.587074 6.821996 3.871223 2.512315 48 H 3.062602 7.870494 5.725145 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305484 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301613 4.959075 4.305455 0.000000 40 H 4.763424 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801819 10.083012 7.316512 5.416454 42 H 11.087515 12.242328 13.914907 11.559053 9.475999 43 H 9.723335 11.167050 13.133744 11.532211 9.223532 44 H 6.023972 7.103725 9.055146 8.290419 6.096593 45 H 4.826018 5.525824 7.338660 6.660711 4.587132 46 H 5.803190 6.868343 8.444962 6.372302 4.036958 47 H 5.371119 6.958245 8.858574 7.544003 5.157529 48 H 6.700441 8.105760 9.917395 8.081592 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490535 6.393294 6.056411 4.762142 4.403923 47 H 4.891529 6.870337 5.982149 4.904013 4.822614 48 H 3.550594 5.129146 4.542111 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611257365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000015 0.000008 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000543 0.000000254 2 9 0.000000320 0.000001058 0.000000633 3 9 -0.000000321 0.000000493 -0.000000029 4 8 -0.000000076 0.000000014 -0.000000114 5 7 0.000000549 -0.000000230 0.000000474 6 7 0.000000630 -0.000000494 0.000000299 7 7 0.000000986 -0.000000449 0.000000567 8 7 -0.000000087 -0.000000027 -0.000000127 9 7 -0.000000454 -0.000002011 -0.000001116 10 6 0.000000802 -0.000000633 0.000000259 11 6 0.000000834 -0.000000031 0.000000577 12 6 0.000000468 0.000000197 0.000000346 13 6 0.000000045 0.000000340 0.000000189 14 6 -0.000000142 0.000000578 0.000000113 15 6 -0.000000547 0.000000810 -0.000000071 16 6 -0.000000268 0.000000406 0.000000082 17 6 -0.000000090 0.000000129 -0.000000038 18 6 -0.000000181 -0.000000074 -0.000000160 19 6 -0.000000343 -0.000001739 -0.000000897 20 6 -0.000000216 -0.000000531 -0.000000399 21 6 -0.000000121 -0.000000736 -0.000000318 22 6 -0.000000186 -0.000001105 -0.000000525 23 6 -0.000000334 -0.000001304 -0.000000749 24 6 -0.000000436 -0.000001119 -0.000000779 25 6 -0.000000378 -0.000000732 -0.000000595 26 6 0.000000011 0.000000557 0.000000249 27 6 -0.000000078 0.000000389 0.000000019 28 6 -0.000000187 0.000000681 0.000000068 29 6 0.000000002 0.000000971 0.000000395 30 6 0.000000165 0.000001114 0.000000543 31 6 0.000000072 0.000000976 0.000000388 32 1 0.000000866 -0.000001029 0.000000252 33 1 0.000000800 0.000000252 0.000000683 34 1 -0.000000137 -0.000000162 -0.000000096 35 1 -0.000000008 0.000000879 0.000000320 36 1 -0.000000031 0.000000118 0.000000002 37 1 0.000000044 -0.000000587 -0.000000196 38 1 -0.000000076 -0.000001257 -0.000000534 39 1 -0.000000571 -0.000001265 -0.000000915 40 1 -0.000000462 -0.000000584 -0.000000572 41 1 -0.000000253 0.000000138 -0.000000107 42 1 -0.000000039 0.000001138 0.000000421 43 1 0.000000259 0.000001392 0.000000723 44 1 0.000000543 0.000000421 0.000000609 45 1 0.000000462 0.000000025 0.000000343 46 1 -0.000000650 0.000000534 -0.000000286 47 1 -0.000000657 0.000000968 -0.000000126 48 1 -0.000000553 0.000000979 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000592 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 0.000000029 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= -3.68D-11 DEPred=-4.02D-12 R= 9.15D+00 Trust test= 9.15D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.51876039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82539 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 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0.00000 0.00000 0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000018 0.000004 NO Predicted change in Energy=-4.150409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976545 6.695304 2 9 0 -1.994933 10.815067 2.800229 3 9 0 2.386822 9.360405 -0.036207 4 8 0 1.081048 8.426428 4.479426 5 7 0 1.111862 11.203952 5.090590 6 7 0 2.122269 10.931482 5.941117 7 7 0 2.691574 12.622677 4.553000 8 7 0 -0.489687 7.380878 6.490439 9 7 0 3.765485 4.212479 11.970507 10 6 0 3.042667 11.807023 5.579362 11 6 0 1.468309 12.209219 4.271955 12 6 0 -0.110365 10.433910 5.116127 13 6 0 -0.055274 9.193680 4.184159 14 6 0 -1.352877 8.342781 4.378977 15 6 0 -1.366039 7.118863 3.456108 16 6 0 -1.475982 7.894152 5.808420 17 6 0 -2.183962 7.277340 8.050466 18 6 0 -0.864675 7.031821 7.769170 19 6 0 2.980419 4.692552 11.260194 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115376 6.360385 10.059262 22 6 0 0.815468 5.786760 10.908717 23 6 0 2.015189 5.282251 10.387341 24 6 0 2.268719 5.360286 9.011659 25 6 0 1.328095 5.933273 8.170918 26 6 0 0.068879 9.646685 2.734785 27 6 0 1.185278 9.289558 1.978182 28 6 0 1.299769 9.720090 0.665688 29 6 0 0.335903 10.505877 0.054369 30 6 0 -0.782585 10.869139 0.796871 31 6 0 -0.895173 10.438615 2.108433 32 1 0 3.999945 11.861943 6.080466 33 1 0 0.813907 12.605646 3.508073 34 1 0 0.898237 7.980064 5.329391 35 1 0 -2.211525 8.977199 4.142403 36 1 0 -2.733960 7.069970 8.957252 37 1 0 -1.029271 6.767073 10.479598 38 1 0 0.623748 5.734251 11.974965 39 1 0 3.197126 4.969673 8.608945 40 1 0 1.518968 5.987399 7.104991 41 1 0 1.958257 8.675599 2.423278 42 1 0 0.459445 10.823633 -0.974777 43 1 0 -1.569420 11.481998 0.371147 44 1 0 -0.941491 11.084450 4.839073 45 1 0 -0.251448 10.109597 6.148626 46 1 0 -0.485089 6.498891 3.638098 47 1 0 -2.260445 6.516996 3.635709 48 1 0 -1.365589 7.427197 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441310 3.879325 5.595376 2.844135 0.000000 6 N 5.930895 5.179777 6.186006 3.081554 1.348539 7 N 7.626730 5.320058 5.638805 4.495299 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683477 13.136325 9.004436 10.161479 10 C 7.211363 5.838234 6.160413 4.060323 2.081009 11 C 6.590736 4.012940 5.245919 3.808217 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842867 15 C 3.712551 3.806259 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519742 4.973230 5.919594 18 C 2.540648 6.346716 8.770316 4.068560 5.337431 19 C 8.183197 11.567641 12.237234 7.970462 9.162633 20 C 3.979691 7.629874 9.467410 4.744953 6.048050 21 C 4.695275 8.721840 10.824953 6.069146 7.046556 22 C 6.069271 9.946346 11.620304 6.955154 7.955151 23 C 6.759253 10.210651 11.199098 6.757361 7.996131 24 C 6.292593 9.301356 9.893370 5.599368 7.131727 25 C 4.977814 7.982401 8.956731 4.461386 6.108620 26 C 5.260834 2.372493 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670858 29 C 7.835310 3.614989 2.350868 4.945754 5.143242 30 C 6.922376 2.342254 3.607692 4.795954 4.705002 31 C 5.602073 1.352690 4.066142 3.684556 3.675213 32 H 7.998601 6.913355 6.802466 4.783937 3.123112 33 H 6.772241 3.405407 5.056439 4.298924 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239771 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843335 37 H 4.419136 8.734499 11.356814 6.573353 7.301490 38 H 6.765953 10.809623 12.669872 7.977471 8.806276 39 H 7.118198 9.739984 9.730045 5.786179 7.456097 40 H 4.921980 7.361036 7.945253 3.610295 5.606779 41 H 6.555323 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112198 43 H 7.364059 2.554662 4.507654 5.765366 5.435046 44 H 4.146947 2.310669 6.149663 3.359328 2.072149 45 H 3.494186 3.840468 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471439 2.622216 5.176638 47 H 3.462236 4.386563 6.570010 3.939971 5.954552 48 H 4.608822 3.468107 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430439 0.000000 9 N 9.175986 11.265173 7.627345 0.000000 10 C 1.320821 1.357194 5.735707 9.952200 0.000000 11 C 2.201448 1.321481 5.662887 11.335456 2.085588 12 C 2.431634 3.599816 3.369514 10.035485 3.470106 13 C 3.293715 4.408996 2.965449 10.001889 4.286420 14 C 4.606332 5.891127 2.475606 10.044319 5.723871 15 C 5.734076 6.925270 3.169197 10.357345 6.776706 16 C 4.710669 6.426785 1.304369 8.888139 5.981740 17 C 6.028742 8.035903 2.305422 7.756031 7.344523 18 C 5.241276 7.365347 1.377538 6.858448 6.547147 19 C 8.243377 10.390224 6.482229 1.162473 9.104472 20 C 5.629714 7.866676 2.461138 5.389761 6.853436 21 C 6.546840 8.798533 3.730685 4.829849 7.727134 22 C 7.270004 9.520750 4.875021 3.508328 8.343021 23 C 7.189867 9.401004 5.085714 2.591209 8.169762 24 C 6.363011 8.532337 4.248311 3.508925 7.344390 25 C 5.530355 7.726353 2.867735 4.831033 6.645063 26 C 4.018418 4.363596 4.421630 11.335522 4.647805 27 C 4.390754 4.473064 5.177743 11.501337 4.770327 28 C 5.474863 5.047111 6.527005 12.814542 5.615797 29 C 6.166526 5.501610 7.202098 13.905511 6.288489 30 C 5.908073 5.408621 6.683597 13.778469 6.195514 31 C 4.902789 4.859094 5.358745 12.559737 5.424617 32 H 2.100200 2.150279 6.356478 9.657218 1.081898 33 H 3.230222 2.148906 6.155652 12.278837 3.145697 34 H 3.253204 5.037132 1.906144 8.155994 4.393937 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898646 8.925604 3.349417 7.712830 8.198733 37 H 6.918983 9.124547 4.072014 5.633688 8.123674 38 H 8.103339 10.334983 5.833622 3.490891 9.145133 39 H 6.619350 8.676102 4.888207 3.492345 7.480079 40 H 5.114933 7.205177 2.520744 5.645390 6.206224 41 H 4.182237 4.544546 4.920420 10.692759 4.576312 42 H 7.113804 6.226981 8.275438 14.906967 7.113145 43 H 6.704938 6.078250 7.445182 14.691912 6.964373 44 H 3.259528 3.955647 4.080145 10.965262 4.116267 45 H 2.520533 4.186045 2.760344 9.209020 3.749201 46 H 5.634721 6.959094 2.985595 9.629336 6.662569 47 H 6.634063 7.914750 3.468626 10.539995 7.738551 48 H 6.076985 6.932216 4.175833 11.318497 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669241 4.379707 4.263926 3.667474 4.342977 19 C 10.374114 8.959113 8.918848 8.913629 9.256481 20 C 7.385875 5.359523 5.276053 4.929758 5.473960 21 C 8.379131 6.405328 6.522883 6.142226 6.763216 22 C 9.258552 7.483801 7.588477 7.339787 7.878760 23 C 9.256344 7.670937 7.620076 7.537317 7.927663 24 C 8.367396 6.824725 6.587914 6.593404 6.867911 25 C 7.389795 5.626425 5.332749 5.231841 5.558184 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661339 28 C 4.385126 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848359 4.420317 4.634278 31 C 3.660862 3.108402 2.562017 3.123681 3.613682 32 H 3.130573 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585259 4.860601 5.904206 34 H 4.396465 2.661601 1.921875 2.470296 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125451 5.740522 5.870938 4.948540 5.668879 37 H 8.624946 6.561776 6.816865 6.309133 7.040354 38 H 10.098259 8.346818 8.551337 8.271064 8.857049 39 H 8.614482 7.279915 6.928136 7.069160 7.210633 40 H 6.836644 5.136318 4.614080 4.607219 4.787256 41 H 4.017975 3.823911 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057265 43 H 4.997295 5.073673 4.697669 5.095515 5.347457 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068392 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749267 10.281202 6.755865 27 C 4.868284 7.230036 6.544863 10.512409 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573671 8.983915 8.545678 12.898013 9.538872 30 C 5.869155 8.214591 7.958939 12.719731 9.088213 31 C 4.527862 6.852911 6.606899 11.480077 7.760466 32 H 6.767803 7.946080 7.060194 8.903324 7.156333 33 H 5.721308 7.616521 7.214022 11.287436 8.078925 34 H 2.423585 4.171093 3.155875 7.093493 3.768809 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825946 2.737584 2.728297 4.581547 2.162636 38 H 6.862966 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779752 4.033554 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638031 10.050811 9.622253 13.915459 10.609268 43 H 6.515007 8.776602 8.662072 13.615027 9.866118 44 H 3.376880 5.133309 5.001517 9.872615 6.121875 45 H 2.554100 3.920878 3.531985 8.118957 4.475597 46 H 2.763860 4.791779 4.182566 8.565569 5.078202 47 H 2.689352 4.480407 4.393031 9.430166 5.579019 48 H 3.434340 5.703706 5.399250 10.233845 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030049 9.070259 9.022086 7.912753 6.702731 27 C 8.693423 9.600042 9.352070 8.129134 7.045213 28 C 10.076184 10.982955 10.710592 9.465833 8.406502 29 C 10.839125 11.845545 11.699426 10.509325 9.368646 30 C 10.323077 11.429514 11.446308 10.350877 9.121092 31 C 8.969711 10.100052 10.178340 9.135325 7.873674 32 H 7.939385 8.388132 8.110535 7.338977 6.830659 33 H 9.098622 10.063138 10.119265 9.214183 8.156413 34 H 5.101220 5.995525 5.840260 4.722346 3.528230 35 H 6.800792 8.069981 8.397440 7.540842 6.166306 36 H 2.928296 4.248915 5.272144 5.287038 4.290768 37 H 1.085026 2.132655 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244297 9.036263 8.657041 7.382036 6.399440 42 H 11.916418 12.911789 12.736758 11.526081 10.407397 43 H 11.054625 12.213264 12.313018 11.263441 10.001018 44 H 7.088698 8.245787 8.555159 7.777016 6.541165 45 H 5.419242 6.517952 6.812313 6.091318 4.901663 46 H 6.433290 7.420276 7.299581 6.144513 4.914674 47 H 6.774060 7.930394 8.086420 7.124054 5.812614 48 H 7.826016 8.928283 8.927715 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617315 5.600737 6.418591 7.181780 7.195458 33 H 3.147775 3.670821 4.079418 4.070084 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335481 9.140089 10.509880 11.159201 10.518698 38 H 10.049674 10.625026 12.010148 12.843359 12.381221 39 H 8.134257 8.165535 9.447845 10.583805 10.567417 40 H 5.881482 6.107354 7.446184 8.457396 8.301861 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929692 4.985967 4.051050 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732554 5.438113 5.221125 47 H 4.004045 4.723082 5.635243 5.956358 5.402243 48 H 2.662850 3.187452 3.923815 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025306 4.971953 0.000000 35 H 2.829409 7.117598 4.766681 3.474743 0.000000 36 H 7.850811 8.751250 8.539591 5.213684 5.205116 37 H 9.141915 8.402564 9.278383 5.631276 6.814868 38 H 11.035697 9.148357 10.905983 7.020162 8.938932 39 H 9.429363 7.385196 9.487187 5.010272 8.078600 40 H 7.113859 6.458728 7.565456 2.740214 5.624269 41 H 3.368889 5.262728 4.234571 3.170632 4.520337 42 H 3.389604 7.961764 4.837061 6.929716 6.060441 43 H 2.135748 7.984892 4.096723 6.552637 4.572602 44 H 2.806357 5.153964 2.677129 3.641733 2.557116 45 H 4.104363 4.598881 3.786524 2.554962 3.024758 46 H 4.246112 7.405607 6.244738 2.639685 3.062175 47 H 4.424436 8.587071 6.821993 3.871227 2.512316 48 H 3.062602 7.870493 5.725139 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305482 0.000000 38 H 4.707965 2.456688 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801823 10.083014 7.316500 5.416441 42 H 11.087517 12.242331 13.914907 11.559044 9.475991 43 H 9.723340 11.167053 13.133741 11.532201 9.223525 44 H 6.023985 7.103730 9.055140 8.290391 6.096570 45 H 4.826031 5.525830 7.338654 6.660679 4.587104 46 H 5.803185 6.868347 8.444972 6.372326 4.036981 47 H 5.371110 6.958243 8.858581 7.544029 5.157553 48 H 6.700436 8.105761 9.917401 8.081611 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393290 6.056409 4.762142 4.403924 47 H 4.891524 6.870336 5.982150 4.904015 4.822615 48 H 3.550591 5.129144 4.542111 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616373225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000012 -0.000008 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3098. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2841 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1107 585. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 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 -0.000000028 0.000000619 0.000000152 2 9 0.000000307 0.000001054 0.000000636 3 9 -0.000000294 0.000000504 -0.000000055 4 8 -0.000000159 -0.000000022 -0.000000057 5 7 0.000000649 0.000000021 0.000000311 6 7 0.000000689 -0.000000604 0.000000304 7 7 0.000000796 -0.000000415 0.000000503 8 7 -0.000000277 0.000000071 -0.000000166 9 7 -0.000000470 -0.000002024 -0.000001124 10 6 0.000000844 -0.000000690 0.000000388 11 6 0.000000811 -0.000000045 0.000000541 12 6 0.000000372 0.000000116 0.000000428 13 6 0.000000047 0.000000315 0.000000112 14 6 -0.000000153 0.000000638 0.000000157 15 6 -0.000000515 0.000000756 -0.000000122 16 6 -0.000000010 0.000000374 0.000000007 17 6 -0.000000049 0.000000165 0.000000054 18 6 -0.000000118 -0.000000199 -0.000000116 19 6 -0.000000302 -0.000001763 -0.000000863 20 6 -0.000000200 -0.000000540 -0.000000317 21 6 -0.000000084 -0.000000713 -0.000000399 22 6 -0.000000216 -0.000001074 -0.000000540 23 6 -0.000000387 -0.000001283 -0.000000784 24 6 -0.000000443 -0.000001118 -0.000000829 25 6 -0.000000403 -0.000000736 -0.000000546 26 6 0.000000041 0.000000568 0.000000199 27 6 -0.000000219 0.000000469 0.000000114 28 6 -0.000000121 0.000000588 0.000000198 29 6 -0.000000037 0.000001000 0.000000319 30 6 0.000000102 0.000001138 0.000000526 31 6 0.000000255 0.000000836 0.000000555 32 1 0.000000878 -0.000001003 0.000000279 33 1 0.000000841 0.000000213 0.000000736 34 1 -0.000000149 -0.000000066 -0.000000212 35 1 -0.000000009 0.000000842 0.000000325 36 1 -0.000000027 0.000000109 0.000000047 37 1 0.000000044 -0.000000571 -0.000000190 38 1 -0.000000062 -0.000001259 -0.000000521 39 1 -0.000000567 -0.000001300 -0.000000914 40 1 -0.000000474 -0.000000603 -0.000000570 41 1 -0.000000244 0.000000174 -0.000000144 42 1 -0.000000037 0.000001148 0.000000390 43 1 0.000000236 0.000001400 0.000000708 44 1 0.000000602 0.000000431 0.000000569 45 1 0.000000449 0.000000018 0.000000353 46 1 -0.000000687 0.000000532 -0.000000301 47 1 -0.000000666 0.000000968 -0.000000122 48 1 -0.000000555 0.000000964 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000035 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= 1.36D-11 DEPred=-4.15D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.14843688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -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 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.024870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964474 7.976566 6.695311 2 9 0 -1.994935 10.815055 2.800223 3 9 0 2.386834 9.360412 -0.036201 4 8 0 1.081054 8.426435 4.479430 5 7 0 1.111852 11.203964 5.090585 6 7 0 2.122266 10.931500 5.941105 7 7 0 2.691546 12.622710 4.552998 8 7 0 -0.489683 7.380875 6.490440 9 7 0 3.765470 4.212436 11.970501 10 6 0 3.042653 11.807053 5.579353 11 6 0 1.468285 12.209240 4.271955 12 6 0 -0.110369 10.433913 5.116125 13 6 0 -0.055271 9.193681 4.184160 14 6 0 -1.352870 8.342777 4.378977 15 6 0 -1.366025 7.118855 3.456113 16 6 0 -1.475976 7.894154 5.808422 17 6 0 -2.183953 7.277361 8.050474 18 6 0 -0.864670 7.031827 7.769174 19 6 0 2.980407 4.692519 11.260190 20 6 0 0.122900 6.437260 8.679398 21 6 0 -0.115362 6.360406 10.059267 22 6 0 0.815477 5.786772 10.908721 23 6 0 2.015182 5.282229 10.387339 24 6 0 2.268701 5.360241 9.011653 25 6 0 1.328081 5.933238 8.170914 26 6 0 0.068884 9.646684 2.734785 27 6 0 1.185286 9.289562 1.978185 28 6 0 1.299777 9.720093 0.665690 29 6 0 0.335908 10.505872 0.054368 30 6 0 -0.782583 10.869130 0.796867 31 6 0 -0.895171 10.438607 2.108430 32 1 0 3.999932 11.861981 6.080452 33 1 0 0.813874 12.605666 3.508079 34 1 0 0.898242 7.980068 5.329393 35 1 0 -2.211521 8.977190 4.142400 36 1 0 -2.733949 7.069999 8.957263 37 1 0 -1.029243 6.767120 10.479607 38 1 0 0.623768 5.734281 11.974971 39 1 0 3.197095 4.969603 8.608935 40 1 0 1.518944 5.987348 7.104985 41 1 0 1.958268 8.675609 2.423283 42 1 0 0.459450 10.823627 -0.974779 43 1 0 -1.569421 11.481983 0.371140 44 1 0 -0.941499 11.084446 4.839070 45 1 0 -0.251449 10.109601 6.148625 46 1 0 -0.485073 6.498887 3.638108 47 1 0 -2.260430 6.516986 3.635713 48 1 0 -1.365572 7.427186 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916171 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441293 3.879321 5.595373 2.844139 0.000000 6 N 5.930884 5.179773 6.185993 3.081553 1.348539 7 N 7.626711 5.320051 5.638811 4.495312 2.190268 8 N 2.553706 5.260901 7.402024 2.757638 4.374988 9 N 9.342828 12.683487 13.136331 9.004444 10.161515 10 C 7.211349 5.838228 6.160405 4.060330 2.081009 11 C 6.590715 4.012934 5.245929 3.808229 1.344537 12 C 4.083907 3.010027 5.825366 2.419677 1.444803 13 C 4.031217 2.882088 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712561 3.806260 5.595068 2.957218 5.049702 16 C 1.734644 4.224955 7.157572 2.930519 4.262275 17 C 1.713058 6.333731 9.519743 4.973227 5.919585 18 C 2.540648 6.346715 8.770317 4.068560 5.337434 19 C 8.183196 11.567650 12.237239 7.970469 9.162666 20 C 3.979691 7.629876 9.467412 4.744955 6.048063 21 C 4.695276 8.721836 10.824948 6.069140 7.046553 22 C 6.069271 9.946346 11.620301 6.955151 7.955157 23 C 6.759253 10.210658 11.199102 6.757367 7.996159 24 C 6.292592 9.301368 9.893381 5.599383 7.131772 25 C 4.977813 7.982412 8.956742 4.461402 6.108661 26 C 5.260829 2.372492 3.623977 2.357390 3.010432 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588151 4.075574 1.343024 4.033113 4.670855 29 C 7.835307 3.614989 2.350868 4.945754 5.143239 30 C 6.922370 2.342254 3.607692 4.795954 4.704999 31 C 5.602065 1.352690 4.066142 3.684555 3.675209 32 H 7.998590 6.913349 6.802454 4.783942 3.123112 33 H 6.772217 3.405401 5.056461 4.298939 2.134920 34 H 4.097110 4.775388 5.736799 0.977293 3.239779 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447741 7.244359 10.599567 6.036982 6.843322 37 H 4.419137 8.734488 11.356803 6.573340 7.301468 38 H 6.765954 10.809619 12.669865 7.977464 8.806272 39 H 7.118197 9.740002 9.730063 5.786202 7.456158 40 H 4.921977 7.361051 7.945271 3.610323 5.606837 41 H 6.555323 4.510779 2.588762 2.249296 3.771405 42 H 8.869007 4.502745 2.595523 5.990102 6.112195 43 H 7.364051 2.554662 4.507654 5.765365 5.435042 44 H 4.146923 2.310670 6.149664 3.359328 2.072148 45 H 3.494168 3.840470 6.765641 2.719342 2.043445 46 H 4.204456 4.648768 5.471447 2.622217 5.176641 47 H 3.462252 4.386562 6.570014 3.939971 5.954553 48 H 4.608831 3.468109 4.877592 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441957 6.430454 0.000000 9 N 9.176031 11.265228 7.627345 0.000000 10 C 1.320821 1.357194 5.735724 9.952258 0.000000 11 C 2.201448 1.321481 5.662899 11.335499 2.085588 12 C 2.431634 3.599816 3.369520 10.035505 3.470106 13 C 3.293712 4.409001 2.965452 10.001898 4.286421 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925277 3.169190 10.357331 6.776708 16 C 4.710671 6.426786 1.304369 8.888138 5.981744 17 C 6.028739 8.035894 2.305422 7.756030 7.344518 18 C 5.241285 7.365354 1.377538 6.858448 6.547157 19 C 8.243419 10.390274 6.482229 1.162473 9.104525 20 C 5.629734 7.866697 2.461138 5.389760 6.853460 21 C 6.546842 8.798533 3.730684 4.829849 7.727137 22 C 7.270016 9.520762 4.875019 3.508328 8.343037 23 C 7.189904 9.401046 5.085714 2.591209 8.169807 24 C 6.363068 8.532401 4.248312 3.508925 7.344458 25 C 5.530407 7.726409 2.867736 4.831033 6.645122 26 C 4.018411 4.363598 4.421633 11.335530 4.647802 27 C 4.390743 4.473070 5.177746 11.501344 4.770322 28 C 5.474852 5.047115 6.527006 12.814548 5.615790 29 C 6.166515 5.501609 7.202099 13.905519 6.288481 30 C 5.908065 5.408617 6.683598 13.778477 6.195506 31 C 4.902782 4.859091 5.358746 12.559746 5.424611 32 H 2.100201 2.150279 6.356496 9.657286 1.081898 33 H 3.230222 2.148906 6.155662 12.278876 3.145697 34 H 3.253211 5.037148 1.906147 8.156001 4.393950 35 H 5.082950 6.123600 3.320579 10.941045 6.138347 36 H 6.898639 8.925590 3.349417 7.712827 8.198724 37 H 6.918964 9.124522 4.072011 5.633689 8.123654 38 H 8.103340 10.334982 5.833620 3.490891 9.145135 39 H 6.619426 8.676190 4.888209 3.492345 7.480171 40 H 5.115003 7.205253 2.520747 5.645391 6.206304 41 H 4.182226 4.544556 4.920423 10.692766 4.576309 42 H 7.113793 6.226979 8.275439 14.906974 7.113136 43 H 6.704931 6.078243 7.445183 14.691921 6.964364 44 H 3.259530 3.955643 4.080147 10.965281 4.116266 45 H 2.520536 4.186044 2.760351 9.209040 3.749202 46 H 5.634721 6.959106 2.985586 9.629317 6.662575 47 H 6.634063 7.914755 3.468619 10.539977 7.738554 48 H 6.076981 6.932221 4.175827 11.318483 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965558 2.519008 1.503240 2.479221 17 C 7.206905 4.782674 4.811648 3.912250 4.669291 18 C 6.669245 4.379706 4.263926 3.667474 4.342974 19 C 10.374153 8.959132 8.918857 8.913628 9.256468 20 C 7.385890 5.359530 5.276056 4.929757 5.473954 21 C 8.379127 6.405321 6.522879 6.142224 6.763213 22 C 9.258559 7.483801 7.588475 7.339785 7.878754 23 C 9.256376 7.670952 7.620083 7.537317 7.927651 24 C 8.367448 6.824753 6.587928 6.593404 6.867894 25 C 7.389840 5.626451 5.332763 5.231841 5.558169 26 C 3.299683 2.514486 1.523586 2.534744 2.994862 27 C 3.723707 3.582586 2.532686 3.619729 3.661342 28 C 4.385134 4.722755 3.806953 4.766763 4.653966 29 C 4.687407 5.081901 4.350867 5.121835 5.093165 30 C 4.351843 4.392866 3.848358 4.420316 4.634280 31 C 3.660862 3.108402 2.562016 3.123680 3.613683 32 H 3.130574 4.456892 5.211566 6.628145 7.627443 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396479 2.661604 1.921875 2.470294 3.062314 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125434 5.740508 5.870933 4.948540 5.668885 37 H 8.624921 6.561756 6.816852 6.309129 7.040355 38 H 10.098255 8.346812 8.551332 8.271062 8.857046 39 H 8.614554 7.279954 6.928157 7.069161 7.210612 40 H 6.836708 5.136357 4.614103 4.607220 4.787235 41 H 4.017988 3.823910 2.724596 3.859942 3.813285 42 H 5.519592 6.129900 5.434732 6.172667 6.057268 43 H 4.997291 5.073674 4.697669 5.095514 5.347458 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068403 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025744 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158039 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749267 10.281209 6.755867 27 C 4.868285 7.230035 6.544863 10.512415 7.360064 28 C 6.122626 8.522813 7.897537 11.846706 8.739653 29 C 6.573670 8.983913 8.545678 12.898019 9.538874 30 C 5.869153 8.214587 7.958938 12.719738 9.088215 31 C 4.527861 6.852906 6.606898 11.480085 7.760468 32 H 6.767808 7.946078 7.060207 8.903387 7.156360 33 H 5.721306 7.616505 7.214022 11.287470 8.078936 34 H 2.423584 4.171091 3.155875 7.093500 3.768811 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825945 2.737588 2.728296 4.581548 2.162636 38 H 6.862966 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779752 4.033550 2.685833 4.591099 2.151776 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638030 10.050809 9.622253 13.915466 10.609270 43 H 6.515005 8.776597 8.662070 13.615034 9.866120 44 H 3.376874 5.133294 5.001513 9.872632 6.121879 45 H 2.554097 3.920865 3.531984 8.118976 4.475604 46 H 2.763860 4.791783 4.182562 8.565551 5.078192 47 H 2.689354 4.480416 4.393030 9.430149 5.579012 48 H 3.434340 5.703711 5.399248 10.233831 6.521413 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070257 9.022091 7.912766 6.702743 27 C 8.693419 9.600040 9.352075 8.129146 7.045225 28 C 10.076180 10.982952 10.710597 9.465844 8.406512 29 C 10.839121 11.845542 11.699432 10.509337 9.368656 30 C 10.323073 11.429512 11.446314 10.350888 9.121102 31 C 8.969707 10.100050 10.178346 9.135336 7.873685 32 H 7.939391 8.388152 8.110588 7.339054 6.830725 33 H 9.098616 10.063141 10.119292 9.214229 8.156453 34 H 5.101216 5.995523 5.840266 4.722360 3.528245 35 H 6.800792 8.069981 8.397441 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657046 7.382049 6.399452 42 H 11.916414 12.911787 12.736762 11.526092 10.407407 43 H 11.054621 12.213262 12.313024 11.263452 10.001028 44 H 7.088690 8.245786 8.555173 7.777040 6.541187 45 H 5.419234 6.517952 6.812329 6.091346 4.901691 46 H 6.433285 7.420267 7.299565 6.144491 4.914654 47 H 6.774060 7.930389 8.086405 7.124031 5.812592 48 H 7.826013 8.928277 8.927703 7.816104 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418580 7.181768 7.195449 33 H 3.147787 3.670840 4.079437 4.070099 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294821 8.306286 9.593963 10.024510 9.210499 37 H 8.335469 9.140078 10.509869 11.159190 10.518687 38 H 10.049669 10.625020 12.010142 12.843353 12.381216 39 H 8.134276 8.165554 9.447863 10.583823 10.567435 40 H 5.881502 6.107374 7.446202 8.457413 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321369 3.651481 4.732560 5.438119 5.221129 47 H 4.004046 4.723085 5.635246 5.956359 5.402243 48 H 2.662851 3.187454 3.923818 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025318 4.971967 0.000000 35 H 2.829408 7.117599 4.766677 3.474742 0.000000 36 H 7.850805 8.751245 8.539570 5.213681 5.205115 37 H 9.141903 8.402546 9.278356 5.631265 6.814865 38 H 11.035692 9.148363 10.905977 7.020156 8.938932 39 H 9.429381 7.385300 9.487251 5.010292 8.078603 40 H 7.113875 6.458814 7.565513 2.740242 5.624272 41 H 3.368889 5.262722 4.234591 3.170632 4.520338 42 H 3.389604 7.961751 4.837075 6.929716 6.060440 43 H 2.135748 7.984882 4.096724 6.552636 4.572600 44 H 2.806358 5.153963 2.677122 3.641734 2.557114 45 H 4.104364 4.598883 3.786520 2.554964 3.024761 46 H 4.246115 7.405613 6.244751 2.639679 3.062176 47 H 4.424436 8.587075 6.821998 3.871223 2.512315 48 H 3.062604 7.870492 5.725148 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801812 10.083007 7.316520 5.416464 42 H 11.087515 12.242320 13.914901 11.559061 9.476007 43 H 9.723334 11.167042 13.133737 11.532218 9.223539 44 H 6.023967 7.103708 9.055132 8.290426 6.096603 45 H 4.826016 5.525807 7.338647 6.660718 4.587143 46 H 5.803191 6.868346 8.444965 6.372300 4.036953 47 H 5.371121 6.958252 8.858581 7.543999 5.157522 48 H 6.700442 8.105762 9.917397 8.081591 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490535 6.393295 6.056412 4.762141 4.403923 47 H 4.891529 6.870337 5.982150 4.904012 4.822615 48 H 3.550593 5.129147 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775035 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611047822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000003 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2948 2770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000542 0.000000263 2 9 0.000000319 0.000001058 0.000000639 3 9 -0.000000325 0.000000489 -0.000000026 4 8 -0.000000071 -0.000000001 -0.000000113 5 7 0.000000624 -0.000000201 0.000000462 6 7 0.000000604 -0.000000436 0.000000295 7 7 0.000000990 -0.000000392 0.000000461 8 7 -0.000000046 -0.000000067 -0.000000038 9 7 -0.000000394 -0.000002051 -0.000001063 10 6 0.000000775 -0.000000757 0.000000361 11 6 0.000000755 -0.000000079 0.000000592 12 6 0.000000478 0.000000209 0.000000340 13 6 0.000000064 0.000000364 0.000000218 14 6 -0.000000126 0.000000560 0.000000073 15 6 -0.000000547 0.000000809 -0.000000069 16 6 -0.000000298 0.000000413 0.000000110 17 6 -0.000000045 0.000000122 -0.000000044 18 6 -0.000000167 -0.000000058 -0.000000208 19 6 -0.000000610 -0.000001568 -0.000001134 20 6 -0.000000224 -0.000000524 -0.000000440 21 6 -0.000000096 -0.000000756 -0.000000303 22 6 -0.000000065 -0.000001175 -0.000000563 23 6 -0.000000237 -0.000001356 -0.000000692 24 6 -0.000000446 -0.000001118 -0.000000617 25 6 -0.000000370 -0.000000731 -0.000000560 26 6 0.000000009 0.000000544 0.000000261 27 6 -0.000000060 0.000000380 0.000000009 28 6 -0.000000202 0.000000693 0.000000051 29 6 0.000000008 0.000000960 0.000000402 30 6 0.000000173 0.000001112 0.000000540 31 6 0.000000050 0.000000990 0.000000372 32 1 0.000000892 -0.000001015 0.000000258 33 1 0.000000817 0.000000256 0.000000679 34 1 -0.000000143 -0.000000151 -0.000000099 35 1 -0.000000021 0.000000896 0.000000315 36 1 -0.000000047 0.000000116 -0.000000007 37 1 0.000000021 -0.000000607 -0.000000191 38 1 -0.000000096 -0.000001267 -0.000000565 39 1 -0.000000588 -0.000001230 -0.000000918 40 1 -0.000000448 -0.000000570 -0.000000574 41 1 -0.000000255 0.000000137 -0.000000104 42 1 -0.000000042 0.000001138 0.000000428 43 1 0.000000262 0.000001392 0.000000726 44 1 0.000000544 0.000000425 0.000000614 45 1 0.000000459 0.000000012 0.000000329 46 1 -0.000000649 0.000000539 -0.000000283 47 1 -0.000000661 0.000000969 -0.000000122 48 1 -0.000000554 0.000000982 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000055 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 2.86D-11 DEPred=-7.02D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-6.48930746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 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0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.557395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976539 6.695303 2 9 0 -1.994932 10.815073 2.800232 3 9 0 2.386812 9.360394 -0.036212 4 8 0 1.081045 8.426428 4.479425 5 7 0 1.111870 11.203948 5.090589 6 7 0 2.122271 10.931479 5.941123 7 7 0 2.691594 12.622657 4.552994 8 7 0 -0.489688 7.380884 6.490442 9 7 0 3.765491 4.212494 11.970509 10 6 0 3.042677 11.807010 5.579365 11 6 0 1.468328 12.209205 4.271947 12 6 0 -0.110361 10.433913 5.116126 13 6 0 -0.055276 9.193681 4.184159 14 6 0 -1.352880 8.342786 4.378979 15 6 0 -1.366047 7.118869 3.456110 16 6 0 -1.475985 7.894155 5.808423 17 6 0 -2.183966 7.277332 8.050464 18 6 0 -0.864677 7.031820 7.769171 19 6 0 2.980423 4.692564 11.260196 20 6 0 0.122896 6.437263 8.679396 21 6 0 -0.115391 6.360354 10.059258 22 6 0 0.815453 5.786733 10.908714 23 6 0 2.015192 5.282259 10.387343 24 6 0 2.268736 5.360325 9.011665 25 6 0 1.328110 5.933308 8.170924 26 6 0 0.068877 9.646685 2.734784 27 6 0 1.185272 9.289553 1.978179 28 6 0 1.299762 9.720084 0.665684 29 6 0 0.335898 10.505874 0.054367 30 6 0 -0.782587 10.869141 0.796872 31 6 0 -0.895174 10.438618 2.108434 32 1 0 3.999953 11.861928 6.080472 33 1 0 0.813931 12.605630 3.508059 34 1 0 0.898234 7.980066 5.329391 35 1 0 -2.211527 8.977207 4.142408 36 1 0 -2.733965 7.069959 8.957249 37 1 0 -1.029301 6.767013 10.479592 38 1 0 0.623722 5.734199 11.974958 39 1 0 3.197156 4.969739 8.608955 40 1 0 1.518995 5.987457 7.105000 41 1 0 1.958250 8.675592 2.423274 42 1 0 0.459438 10.823629 -0.974780 43 1 0 -1.569421 11.482002 0.371148 44 1 0 -0.941484 11.084456 4.839072 45 1 0 -0.251445 10.109601 6.148626 46 1 0 -0.485097 6.498895 3.638096 47 1 0 -2.260454 6.517003 3.635713 48 1 0 -1.365599 7.427203 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916187 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634529 4.241103 4.792526 0.000000 5 N 5.441321 3.879327 5.595379 2.844132 0.000000 6 N 5.930901 5.179779 6.186019 3.081557 1.348539 7 N 7.626741 5.320063 5.638800 4.495289 2.190268 8 N 2.553705 5.260900 7.402022 2.757635 4.374973 9 N 9.342829 12.683475 13.136324 9.004434 10.161468 10 C 7.211370 5.838238 6.160422 4.060320 2.081009 11 C 6.590749 4.012944 5.245911 3.808207 1.344537 12 C 4.083935 3.010026 5.825368 2.419676 1.444803 13 C 4.031228 2.882089 4.878844 1.402528 2.494998 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712545 3.806258 5.595061 2.957219 5.049700 16 C 1.734643 4.224959 7.157570 2.930520 4.262277 17 C 1.713058 6.333742 9.519742 4.973232 5.919603 18 C 2.540648 6.346718 8.770316 4.068561 5.337432 19 C 8.183197 11.567640 12.237233 7.970460 9.162623 20 C 3.979691 7.629875 9.467409 4.744953 6.048048 21 C 4.695274 8.721850 10.824961 6.069156 7.046577 22 C 6.069270 9.946354 11.620311 6.955162 7.955165 23 C 6.759254 10.210650 11.199098 6.757360 7.996123 24 C 6.292595 9.301347 9.893360 5.599356 7.131697 25 C 4.977816 7.982392 8.956721 4.461373 6.108590 26 C 5.260837 2.372492 3.623977 2.357390 3.010435 27 C 6.418394 3.621696 2.346591 2.648033 3.654776 28 C 7.588154 4.075574 1.343024 4.033113 4.670861 29 C 7.835312 3.614989 2.350868 4.945754 5.143245 30 C 6.922379 2.342254 3.607692 4.795954 4.705005 31 C 5.602076 1.352690 4.066142 3.684556 3.675215 32 H 7.998607 6.913359 6.802479 4.783935 3.123112 33 H 6.772257 3.405411 5.056419 4.298911 2.134920 34 H 4.097115 4.775388 5.736800 0.977293 3.239766 35 H 2.843512 2.286068 6.225145 3.355290 4.111252 36 H 2.447739 7.244371 10.599566 6.036988 6.843345 37 H 4.419134 8.734518 11.356830 6.573372 7.301530 38 H 6.765951 10.809636 12.669885 7.977484 8.806303 39 H 7.118200 9.739968 9.730027 5.786159 7.456049 40 H 4.921983 7.361018 7.945233 3.610266 5.606726 41 H 6.555323 4.510779 2.588763 2.249295 3.771408 42 H 8.869011 4.502745 2.595523 5.990102 6.112202 43 H 7.364062 2.554662 4.507654 5.765366 5.435049 44 H 4.146961 2.310669 6.149662 3.359328 2.072149 45 H 3.494197 3.840466 6.765644 2.719344 2.043444 46 H 4.204441 4.648765 5.471433 2.622217 5.176636 47 H 3.462225 4.386564 6.570007 3.939971 5.954552 48 H 4.608816 3.468105 4.877587 3.358019 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441937 6.430431 0.000000 9 N 9.175970 11.265151 7.627345 0.000000 10 C 1.320821 1.357194 5.735699 9.952179 0.000000 11 C 2.201448 1.321481 5.662881 11.335440 2.085588 12 C 2.431634 3.599816 3.369512 10.035480 3.470106 13 C 3.293718 4.408992 2.965449 10.001887 4.286420 14 C 4.606333 5.891125 2.475607 10.044320 5.723870 15 C 5.734078 6.925265 3.169200 10.357350 6.776704 16 C 4.710668 6.426783 1.304369 8.888139 5.981739 17 C 6.028746 8.035912 2.305422 7.756032 7.344528 18 C 5.241275 7.365346 1.377538 6.858448 6.547144 19 C 8.243362 10.390205 6.482229 1.162473 9.104453 20 C 5.629708 7.866670 2.461138 5.389761 6.853429 21 C 6.546858 8.798554 3.730688 4.829848 7.727153 22 C 7.270017 9.520764 4.875022 3.508327 8.343034 23 C 7.189856 9.400989 5.085714 2.591209 8.169746 24 C 6.362974 8.532293 4.248309 3.508925 7.344346 25 C 5.530318 7.726312 2.867732 4.831033 6.645020 26 C 4.018425 4.363593 4.421630 11.335520 4.647809 27 C 4.390764 4.473059 5.177743 11.501336 4.770333 28 C 5.474875 5.047108 6.527004 12.814540 5.615805 29 C 6.166536 5.501611 7.202097 13.905509 6.288498 30 C 5.908080 5.408624 6.683597 13.778467 6.195521 31 C 4.902795 4.859096 5.358744 12.559735 5.424622 32 H 2.100200 2.150279 6.356469 9.657192 1.081898 33 H 3.230222 2.148906 6.155648 12.278824 3.145697 34 H 3.253202 5.037121 1.906144 8.155992 4.393930 35 H 5.082949 6.123601 3.320578 10.941042 6.138346 36 H 6.898651 8.925616 3.349417 7.712832 8.198740 37 H 6.919023 9.124592 4.072019 5.633687 8.123717 38 H 8.103365 10.335013 5.833624 3.490891 9.145162 39 H 6.619293 8.676034 4.888204 3.492345 7.480010 40 H 5.114871 7.205109 2.520739 5.645390 6.206155 41 H 4.182247 4.544538 4.920419 10.692758 4.576316 42 H 7.113815 6.226982 8.275437 14.906965 7.113155 43 H 6.704945 6.078255 7.445182 14.691910 6.964381 44 H 3.259527 3.955650 4.080145 10.965258 4.116267 45 H 2.520530 4.186045 2.760342 9.209016 3.749199 46 H 5.634723 6.959085 2.985599 9.629343 6.662566 47 H 6.634064 7.914746 3.468628 10.540001 7.738550 48 H 6.076990 6.932212 4.175836 11.318502 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379713 1.552343 0.000000 14 C 4.787469 2.541662 1.563891 0.000000 15 C 5.883094 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965564 2.519010 1.503241 2.479220 17 C 7.206927 4.782695 4.811655 3.912249 4.669282 18 C 6.669242 4.379711 4.263928 3.667475 4.342976 19 C 10.374100 8.959109 8.918847 8.913629 9.256486 20 C 7.385872 5.359525 5.276054 4.929758 5.473962 21 C 8.379152 6.405346 6.522894 6.142229 6.763213 22 C 9.258567 7.483815 7.588485 7.339790 7.878759 23 C 9.256333 7.670935 7.620075 7.537318 7.927667 24 C 8.367361 6.824707 6.587903 6.593402 6.867919 25 C 7.389761 5.626405 5.332737 5.231838 5.558193 26 C 3.299673 2.514487 1.523586 2.534743 2.994858 27 C 3.723689 3.582588 2.532686 3.619727 3.661336 28 C 4.385119 4.722757 3.806953 4.766762 4.653959 29 C 4.687399 5.081902 4.350867 5.121834 5.093160 30 C 4.351843 4.392866 3.848359 4.420316 4.634276 31 C 3.660862 3.108402 2.562017 3.123681 3.613680 32 H 3.130574 4.456891 5.211566 6.628141 7.627440 33 H 1.081163 2.855968 3.585251 4.860598 5.904198 34 H 4.396455 2.661600 1.921874 2.470296 3.062322 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125464 5.740532 5.870942 4.948539 5.668873 37 H 8.624990 6.561811 6.816884 6.309139 7.040348 38 H 10.098289 8.346841 8.551351 8.271068 8.857046 39 H 8.614427 7.279885 6.928118 7.069156 7.210644 40 H 6.836585 5.136281 4.614056 4.607214 4.787270 41 H 4.017964 3.823911 2.724595 3.859938 3.813278 42 H 5.519585 6.129901 5.434732 6.172667 6.057263 43 H 4.997297 5.073673 4.697669 5.095515 5.347455 44 H 2.719170 1.091206 2.188448 2.810283 4.221223 45 H 3.299679 1.091393 2.176355 2.732479 4.175699 46 H 6.068383 4.220114 2.782949 2.168384 1.092501 47 H 6.834455 4.707091 3.511155 2.170166 1.092915 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451183 2.423804 25 C 4.158038 3.762391 2.485247 3.716610 1.401805 26 C 3.860727 6.240640 5.749269 10.281200 6.755866 27 C 4.868284 7.230037 6.544863 10.512408 7.360062 28 C 6.122626 8.522814 7.897536 11.846699 8.739651 29 C 6.573671 8.983916 8.545679 12.898011 9.538872 30 C 5.869155 8.214594 7.958940 12.719729 9.088214 31 C 4.527863 6.852914 6.606901 11.480076 7.760467 32 H 6.767800 7.946083 7.060189 8.903300 7.156323 33 H 5.721309 7.616534 7.214025 11.287424 8.078924 34 H 2.423586 4.171094 3.155876 7.093492 3.768809 35 H 2.118874 4.261835 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939246 37 H 4.825950 2.737579 2.728297 4.581546 2.162637 38 H 6.862969 5.066165 4.646267 2.673935 3.406736 39 H 6.183319 5.881613 4.632053 2.674487 3.407296 40 H 3.779750 4.033559 2.685835 4.591098 2.151776 41 H 4.885063 7.125893 6.264944 9.746823 6.893309 42 H 7.638031 10.050812 9.622254 13.915458 10.609268 43 H 6.515007 8.776605 8.662073 13.615025 9.866119 44 H 3.376885 5.133321 5.001523 9.872613 6.121878 45 H 2.554101 3.920889 3.531990 8.118954 4.475600 46 H 2.763861 4.791775 4.182567 8.565575 5.078204 47 H 2.689351 4.480400 4.393029 9.430171 5.579020 48 H 3.434340 5.703702 5.399251 10.233850 6.521422 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030059 9.070267 9.022085 7.912743 6.702720 27 C 8.693433 9.600050 9.352070 8.129123 7.045202 28 C 10.076194 10.982963 10.710592 9.465823 8.406491 29 C 10.839135 11.845552 11.699426 10.509316 9.368636 30 C 10.323086 11.429522 11.446307 10.350867 9.121082 31 C 8.969721 10.100060 10.178339 9.135315 7.873664 32 H 7.939403 8.388144 8.110515 7.338927 6.830613 33 H 9.098644 10.063153 10.119256 9.214151 8.156382 34 H 5.101230 5.995532 5.840259 4.722336 3.528217 35 H 6.800795 8.069983 8.397440 7.540839 6.166303 36 H 2.928292 4.248913 5.272147 5.287044 4.290774 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410114 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244306 9.036271 8.657040 7.382025 6.399428 42 H 11.916428 12.911797 12.736757 11.526072 10.407388 43 H 11.054635 12.213272 12.313018 11.263432 10.001009 44 H 7.088717 8.245802 8.555158 7.777000 6.541148 45 H 5.419263 6.517967 6.812312 6.091299 4.901643 46 H 6.433288 7.420276 7.299587 6.144524 4.914685 47 H 6.774051 7.930388 8.086424 7.124067 5.812627 48 H 7.826015 8.928283 8.927719 7.816128 6.534659 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617321 5.600745 6.418602 7.181791 7.195468 33 H 3.147764 3.670802 4.079399 4.070071 3.593717 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294828 8.306289 9.593965 10.024514 9.210506 37 H 8.335499 9.140107 10.509897 11.159218 10.518716 38 H 10.049687 10.625040 12.010162 12.843372 12.381234 39 H 8.134239 8.165516 9.447827 10.583788 10.567400 40 H 5.881461 6.107332 7.446164 8.457377 8.301843 41 H 2.147043 1.082844 2.147951 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321362 3.651470 4.732549 5.438109 5.221121 47 H 4.004044 4.723080 5.635241 5.956356 5.402242 48 H 2.662849 3.187450 3.923813 4.232233 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462598 0.000000 33 H 3.094501 4.161867 0.000000 34 H 4.431180 5.025299 4.971942 0.000000 35 H 2.829409 7.117598 4.766682 3.474743 0.000000 36 H 7.850814 8.751255 8.539608 5.213686 5.205116 37 H 9.141933 8.402607 9.278428 5.631292 6.814874 38 H 11.035710 9.148386 10.906013 7.020173 8.938936 39 H 9.429346 7.385118 9.487135 5.010254 8.078595 40 H 7.113839 6.458654 7.565402 2.740186 5.624264 41 H 3.368889 5.262736 4.234551 3.170632 4.520336 42 H 3.389604 7.961777 4.837048 6.929716 6.060441 43 H 2.135748 7.984902 4.096720 6.552637 4.572603 44 H 2.806356 5.153963 2.677135 3.641733 2.557118 45 H 4.104362 4.598878 3.786527 2.554961 3.024756 46 H 4.246109 7.405606 6.244725 2.639688 3.062175 47 H 4.424436 8.587070 6.821988 3.871229 2.512317 48 H 3.062600 7.870496 5.725129 3.737177 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707960 2.456687 0.000000 39 H 6.301622 4.959074 4.305455 0.000000 40 H 4.763434 4.299929 4.958038 2.472621 0.000000 41 H 8.202912 8.801840 10.083027 7.316480 5.416417 42 H 11.087518 12.242349 13.914920 11.559027 9.475973 43 H 9.723343 11.167071 13.133754 11.532185 9.223507 44 H 6.023998 7.103766 9.055163 8.290363 6.096539 45 H 4.826043 5.525868 7.338678 6.660649 4.587066 46 H 5.803181 6.868341 8.444969 6.372342 4.037001 47 H 5.371100 6.958227 8.858570 7.544049 5.157578 48 H 6.700430 8.105758 9.917400 8.081622 5.697171 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490523 6.393285 6.056406 4.762143 4.403924 47 H 4.891521 6.870334 5.982150 4.904017 4.822614 48 H 3.550590 5.129141 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724287 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9617820418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000013 -0.000014 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1329 708. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000100 0.000000632 0.000000125 2 9 0.000000276 0.000001074 0.000000651 3 9 -0.000000315 0.000000514 -0.000000042 4 8 -0.000000187 -0.000000015 -0.000000064 5 7 0.000000585 0.000000003 0.000000329 6 7 0.000000748 -0.000000644 0.000000231 7 7 0.000000768 -0.000000405 0.000000564 8 7 -0.000000408 0.000000138 -0.000000236 9 7 -0.000000485 -0.000002004 -0.000001134 10 6 0.000000836 -0.000000658 0.000000378 11 6 0.000000934 -0.000000022 0.000000557 12 6 0.000000333 0.000000086 0.000000473 13 6 0.000000032 0.000000301 0.000000113 14 6 -0.000000155 0.000000728 0.000000184 15 6 -0.000000482 0.000000708 -0.000000126 16 6 0.000000230 0.000000284 0.000000000 17 6 -0.000000071 0.000000144 0.000000093 18 6 -0.000000161 -0.000000182 -0.000000158 19 6 -0.000000293 -0.000001794 -0.000000862 20 6 -0.000000207 -0.000000545 -0.000000236 21 6 -0.000000094 -0.000000718 -0.000000361 22 6 -0.000000149 -0.000001086 -0.000000563 23 6 -0.000000419 -0.000001258 -0.000000762 24 6 -0.000000459 -0.000001135 -0.000000817 25 6 -0.000000322 -0.000000786 -0.000000561 26 6 0.000000011 0.000000583 0.000000241 27 6 -0.000000200 0.000000473 0.000000084 28 6 -0.000000088 0.000000564 0.000000208 29 6 -0.000000074 0.000001022 0.000000333 30 6 0.000000129 0.000001138 0.000000473 31 6 0.000000294 0.000000821 0.000000553 32 1 0.000000863 -0.000000998 0.000000267 33 1 0.000000808 0.000000205 0.000000718 34 1 -0.000000143 -0.000000062 -0.000000225 35 1 -0.000000021 0.000000827 0.000000324 36 1 0.000000009 0.000000109 0.000000057 37 1 0.000000043 -0.000000543 -0.000000203 38 1 -0.000000057 -0.000001246 -0.000000528 39 1 -0.000000580 -0.000001303 -0.000000912 40 1 -0.000000505 -0.000000597 -0.000000587 41 1 -0.000000227 0.000000168 -0.000000151 42 1 -0.000000033 0.000001144 0.000000396 43 1 0.000000238 0.000001397 0.000000721 44 1 0.000000596 0.000000435 0.000000524 45 1 0.000000444 0.000000025 0.000000370 46 1 -0.000000706 0.000000532 -0.000000306 47 1 -0.000000680 0.000000969 -0.000000117 48 1 -0.000000557 0.000000976 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000595 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 0.000000054 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= 3.18D-12 DEPred=-2.56D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.05287110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-03 Quartic linear search produced a step of -0.54906. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 -0.00000 0.00000 -0.00000 1.84682 R7 2.54837 0.00000 -0.00000 0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 -0.00000 0.00000 -0.00000 2.46490 R14 2.60317 0.00000 -0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 -0.00000 0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 -0.00000 0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 -0.00000 0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 -0.00000 0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A1 1.56489 0.00000 -0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 -0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 -0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 -0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 -0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 -0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 -0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 0.00000 1.87224 A24 1.90759 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A25 1.91395 0.00000 -0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 -0.00000 0.00000 1.94609 A28 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90311 -0.00000 -0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 -0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 -0.00000 0.00000 2.14394 A41 2.15642 0.00000 -0.00000 0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 -0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 -0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 -0.00000 0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 -0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 0.00000 2.09941 A56 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 -0.00000 0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A63 2.10857 -0.00000 -0.00000 -0.00000 -0.00000 2.10857 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 0.00000 2.10018 A67 2.14030 -0.00000 -0.00000 0.00000 0.00000 2.14030 A68 2.04261 0.00000 -0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 -0.00000 0.00000 2.08685 A71 2.10178 -0.00000 -0.00000 0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 -0.00000 0.00000 2.06981 A73 2.07637 -0.00000 -0.00000 0.00000 -0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 0.00000 2.13700 A75 2.06233 -0.00000 -0.00000 0.00000 -0.00000 2.06233 A76 2.10101 0.00000 -0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 -0.00000 0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 -0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 0.00000 2.14728 A84 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11755 0.00000 0.00000 -0.00000 0.00000 3.11756 D3 0.00669 -0.00000 -0.00000 0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 -0.00000 0.00000 1.27932 D6 -0.82540 0.00000 0.00000 -0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 -0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 -0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10846 -0.00000 -0.00000 -0.00000 -0.00000 -3.10847 D13 0.04393 -0.00000 -0.00000 -0.00000 -0.00000 0.04392 D14 -1.56103 0.00000 0.00001 0.00000 0.00001 -1.56102 D15 2.57658 0.00000 0.00001 0.00000 0.00001 2.57659 D16 0.53644 0.00000 0.00001 0.00000 0.00001 0.53645 D17 1.54050 0.00000 0.00001 0.00000 0.00001 1.54052 D18 -0.60508 0.00000 0.00001 0.00000 0.00002 -0.60506 D19 -2.64522 0.00000 0.00001 0.00000 0.00002 -2.64521 D20 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 -0.00000 0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 -0.00000 -0.00000 0.00000 0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 -0.00000 0.00000 -0.00000 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0.00485 D101 -3.12673 0.00000 -0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 -0.00000 -0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D117 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D120 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D123 -0.00395 0.00000 -0.00000 0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.043148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976548 6.695305 2 9 0 -1.994932 10.815066 2.800229 3 9 0 2.386823 9.360403 -0.036207 4 8 0 1.081050 8.426430 4.479427 5 7 0 1.111861 11.203955 5.090587 6 7 0 2.122272 10.931486 5.941111 7 7 0 2.691568 12.622686 4.552997 8 7 0 -0.489685 7.380879 6.490440 9 7 0 3.765481 4.212470 11.970507 10 6 0 3.042666 11.807030 5.579356 11 6 0 1.468303 12.209225 4.271954 12 6 0 -0.110364 10.433911 5.116127 13 6 0 -0.055273 9.193680 4.184160 14 6 0 -1.352875 8.342781 4.378977 15 6 0 -1.366036 7.118862 3.456110 16 6 0 -1.475981 7.894153 5.808421 17 6 0 -2.183960 7.277342 8.050467 18 6 0 -0.864674 7.031822 7.769171 19 6 0 2.980415 4.692545 11.260195 20 6 0 0.122898 6.437261 8.679397 21 6 0 -0.115375 6.360385 10.059263 22 6 0 0.815467 5.786758 10.908718 23 6 0 2.015187 5.282246 10.387342 24 6 0 2.268716 5.360280 9.011659 25 6 0 1.328094 5.933268 8.170918 26 6 0 0.068881 9.646685 2.734785 27 6 0 1.185279 9.289558 1.978182 28 6 0 1.299770 9.720089 0.665688 29 6 0 0.335903 10.505876 0.054369 30 6 0 -0.782584 10.869138 0.796871 31 6 0 -0.895172 10.438614 2.108434 32 1 0 3.999945 11.861952 6.080457 33 1 0 0.813898 12.605652 3.508075 34 1 0 0.898238 7.980065 5.329392 35 1 0 -2.211524 8.977198 4.142403 36 1 0 -2.733959 7.069973 8.957254 37 1 0 -1.029269 6.767075 10.479599 38 1 0 0.623748 5.734250 11.974966 39 1 0 3.197123 4.969665 8.608945 40 1 0 1.518966 5.987394 7.104991 41 1 0 1.958259 8.675599 2.423278 42 1 0 0.459444 10.823631 -0.974778 43 1 0 -1.569420 11.481996 0.371147 44 1 0 -0.941491 11.084449 4.839073 45 1 0 -0.251445 10.109598 6.148627 46 1 0 -0.485086 6.498890 3.638101 47 1 0 -2.260442 6.516995 3.635710 48 1 0 -1.365584 7.427195 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916180 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879322 5.595376 2.844137 0.000000 6 N 5.930897 5.179774 6.186002 3.081554 1.348539 7 N 7.626728 5.320053 5.638808 4.495303 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374980 9 N 9.342829 12.683479 13.136328 9.004438 10.161489 10 C 7.211363 5.838230 6.160411 4.060325 2.081009 11 C 6.590733 4.012936 5.245924 3.808221 1.344537 12 C 4.083923 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842868 15 C 3.712552 3.806261 5.595063 2.957218 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262277 17 C 1.713058 6.333736 9.519743 4.973230 5.919596 18 C 2.540648 6.346716 8.770317 4.068561 5.337434 19 C 8.183197 11.567643 12.237236 7.970464 9.162642 20 C 3.979691 7.629875 9.467411 4.744954 6.048055 21 C 4.695275 8.721840 10.824954 6.069147 7.046561 22 C 6.069271 9.946347 11.620305 6.955155 7.955157 23 C 6.759253 10.210653 11.199101 6.757363 7.996139 24 C 6.292593 9.301358 9.893373 5.599371 7.131736 25 C 4.977814 7.982403 8.956733 4.461389 6.108628 26 C 5.260833 2.372493 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670857 29 C 7.835309 3.614989 2.350868 4.945754 5.143241 30 C 6.922375 2.342254 3.607692 4.795954 4.705000 31 C 5.602071 1.352690 4.066142 3.684556 3.675210 32 H 7.998603 6.913351 6.802462 4.783938 3.123112 33 H 6.772237 3.405403 5.056448 4.298930 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239773 35 H 2.843511 2.286067 6.225144 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036985 6.843336 37 H 4.419136 8.734498 11.356814 6.573353 7.301492 38 H 6.765953 10.809624 12.669873 7.977472 8.806281 39 H 7.118198 9.739987 9.730048 5.786183 7.456107 40 H 4.921980 7.361038 7.945256 3.610298 5.606787 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112197 43 H 7.364057 2.554662 4.507654 5.765366 5.435043 44 H 4.146943 2.310669 6.149664 3.359328 2.072148 45 H 3.494185 3.840469 6.765643 2.719343 2.043445 46 H 4.204447 4.648768 5.471440 2.622216 5.176639 47 H 3.462237 4.386564 6.570009 3.939971 5.954553 48 H 4.608823 3.468109 4.877587 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430444 0.000000 9 N 9.175998 11.265189 7.627345 0.000000 10 C 1.320821 1.357194 5.735713 9.952217 0.000000 11 C 2.201448 1.321481 5.662890 11.335468 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293714 4.408997 2.965450 10.001891 4.286420 14 C 4.606333 5.891128 2.475606 10.044319 5.723872 15 C 5.734076 6.925272 3.169196 10.357342 6.776706 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028747 8.035905 2.305422 7.756030 7.344528 18 C 5.241282 7.365351 1.377538 6.858448 6.547153 19 C 8.243389 10.390239 6.482229 1.162473 9.104488 20 C 5.629722 7.866684 2.461138 5.389760 6.853446 21 C 6.546847 8.798540 3.730685 4.829848 7.727143 22 C 7.270013 9.520759 4.875020 3.508327 8.343033 23 C 7.189879 9.401018 5.085714 2.591209 8.169777 24 C 6.363023 8.532351 4.248311 3.508925 7.344406 25 C 5.530366 7.726366 2.867735 4.831033 6.645076 26 C 4.018415 4.363596 4.421631 11.335524 4.647803 27 C 4.390750 4.473066 5.177744 11.501340 4.770325 28 C 5.474859 5.047112 6.527005 12.814544 5.615794 29 C 6.166521 5.501608 7.202098 13.905514 6.288485 30 C 5.908069 5.408618 6.683597 13.778471 6.195510 31 C 4.902785 4.859091 5.358745 12.559739 5.424613 32 H 2.100200 2.150279 6.356484 9.657238 1.081898 33 H 3.230222 2.148906 6.155655 12.278848 3.145697 34 H 3.253206 5.037137 1.906145 8.155996 4.393941 35 H 5.082950 6.123601 3.320578 10.941043 6.138346 36 H 6.898650 8.925606 3.349417 7.712829 8.198737 37 H 6.918989 9.124551 4.072014 5.633688 8.123681 38 H 8.103348 10.334992 5.833622 3.490891 9.145143 39 H 6.619363 8.676119 4.888207 3.492345 7.480096 40 H 5.114943 7.205191 2.520744 5.645390 6.206238 41 H 4.182233 4.544551 4.920421 10.692762 4.576311 42 H 7.113799 6.226979 8.275438 14.906969 7.113141 43 H 6.704934 6.078245 7.445182 14.691914 6.964368 44 H 3.259529 3.955646 4.080144 10.965265 4.116267 45 H 2.520534 4.186045 2.760345 9.209023 3.749201 46 H 5.634721 6.959098 2.985593 9.629331 6.662571 47 H 6.634063 7.914751 3.468625 10.539992 7.738552 48 H 6.076983 6.932217 4.175832 11.318494 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782685 4.811652 3.912250 4.669286 18 C 6.669244 4.379708 4.263927 3.667474 4.342976 19 C 10.374125 8.959117 8.918851 8.913629 9.256478 20 C 7.385880 5.359525 5.276054 4.929758 5.473959 21 C 8.379135 6.405329 6.522884 6.142226 6.763214 22 C 9.258559 7.483803 7.588478 7.339787 7.878758 23 C 9.256354 7.670940 7.620078 7.537317 7.927660 24 C 8.367408 6.824729 6.587916 6.593404 6.867908 25 C 7.389805 5.626428 5.332751 5.231841 5.558181 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723701 3.582587 2.532686 3.619728 3.661338 28 C 4.385129 4.722756 3.806953 4.766762 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351842 4.392866 3.848359 4.420316 4.634279 31 C 3.660860 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211566 6.628143 7.627441 33 H 1.081163 2.855967 3.585262 4.860601 5.904208 34 H 4.396469 2.661601 1.921875 2.470295 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125451 5.740521 5.870938 4.948540 5.668879 37 H 8.624947 6.561776 6.816864 6.309133 7.040353 38 H 10.098265 8.346820 8.551338 8.271064 8.857047 39 H 8.614496 7.279920 6.928139 7.069160 7.210629 40 H 6.836655 5.136323 4.614082 4.607219 4.787253 41 H 4.017981 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129901 5.434732 6.172667 6.057265 43 H 4.997292 5.073673 4.697669 5.095515 5.347458 44 H 2.719164 1.091206 2.188448 2.810280 4.221221 45 H 3.299677 1.091393 2.176355 2.732481 4.175699 46 H 6.068395 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719464 3.025742 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281204 6.755866 27 C 4.868284 7.230036 6.544863 10.512411 7.360063 28 C 6.122626 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983915 8.545678 12.898015 9.538873 30 C 5.869154 8.214591 7.958939 12.719733 9.088214 31 C 4.527862 6.852910 6.606899 11.480079 7.760467 32 H 6.767806 7.946086 7.060201 8.903344 7.156344 33 H 5.721308 7.616519 7.214023 11.287445 8.078929 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825946 2.737584 2.728297 4.581547 2.162636 38 H 6.862966 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779752 4.033553 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776601 8.662071 13.615029 9.866119 44 H 3.376878 5.133307 5.001516 9.872618 6.121876 45 H 2.554100 3.920878 3.531986 8.118960 4.475599 46 H 2.763860 4.791778 4.182565 8.565564 5.078199 47 H 2.689353 4.480408 4.393030 9.430163 5.579018 48 H 3.434340 5.703706 5.399249 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030050 9.070260 9.022087 7.912755 6.702733 27 C 8.693424 9.600044 9.352072 8.129136 7.045215 28 C 10.076185 10.982956 10.710594 9.465835 8.406504 29 C 10.839126 11.845546 11.699428 10.509328 9.368647 30 C 10.323077 11.429515 11.446310 10.350879 9.121093 31 C 8.969712 10.100052 10.178342 9.135327 7.873676 32 H 7.939396 8.388146 8.110552 7.338995 6.830675 33 H 9.098625 10.063142 10.119273 9.214193 8.156421 34 H 5.101221 5.995526 5.840262 4.722349 3.528233 35 H 6.800793 8.069981 8.397441 7.540842 6.166306 36 H 2.928296 4.248915 5.272144 5.287038 4.290768 37 H 1.085026 2.132655 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036264 8.657043 7.382039 6.399442 42 H 11.916419 12.911790 12.736760 11.526083 10.407399 43 H 11.054625 12.213264 12.313020 11.263443 10.001020 44 H 7.088697 8.245788 8.555161 7.777019 6.541167 45 H 5.419243 6.517953 6.812316 6.091321 4.901667 46 H 6.433288 7.420273 7.299578 6.144509 4.914670 47 H 6.774059 7.930392 8.086417 7.124050 5.812610 48 H 7.826015 8.928281 8.927712 7.816117 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617312 5.600733 6.418586 7.181774 7.195453 33 H 3.147779 3.670828 4.079425 4.070089 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335480 9.140089 10.509880 11.159200 10.518697 38 H 10.049675 10.625027 12.010149 12.843360 12.381221 39 H 8.134260 8.165538 9.447848 10.583808 10.567420 40 H 5.881485 6.107356 7.446187 8.457399 8.301863 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321366 3.651476 4.732555 5.438115 5.221126 47 H 4.004045 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187451 3.923814 4.232235 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025310 4.971958 0.000000 35 H 2.829409 7.117599 4.766679 3.474743 0.000000 36 H 7.850810 8.751256 8.539589 5.213684 5.205116 37 H 9.141914 8.402573 9.278383 5.631276 6.814868 38 H 11.035697 9.148370 10.905987 7.020163 8.938932 39 H 9.429366 7.385216 9.487199 5.010275 8.078600 40 H 7.113861 6.458743 7.565465 2.740218 5.624270 41 H 3.368889 5.262726 4.234579 3.170632 4.520336 42 H 3.389604 7.961758 4.837066 6.929716 6.060440 43 H 2.135748 7.984887 4.096721 6.552637 4.572602 44 H 2.806358 5.153964 2.677126 3.641733 2.557116 45 H 4.104363 4.598882 3.786522 2.554962 3.024760 46 H 4.246113 7.405609 6.244742 2.639683 3.062175 47 H 4.424436 8.587072 6.821994 3.871226 2.512315 48 H 3.062603 7.870492 5.725141 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305483 0.000000 38 H 4.707965 2.456688 0.000000 39 H 6.301614 4.959074 4.305455 0.000000 40 H 4.763425 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801824 10.083015 7.316503 5.416444 42 H 11.087516 12.242331 13.914908 11.559047 9.475993 43 H 9.723339 11.167052 13.133742 11.532203 9.223526 44 H 6.023983 7.103728 9.055140 8.290395 6.096573 45 H 4.826032 5.525830 7.338655 6.660684 4.587108 46 H 5.803185 6.868345 8.444969 6.372322 4.036977 47 H 5.371110 6.958243 8.858579 7.544025 5.157549 48 H 6.700436 8.105761 9.917399 8.081607 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490528 6.393291 6.056411 4.762142 4.403924 47 H 4.891524 6.870335 5.982150 4.904014 4.822616 48 H 3.550590 5.129144 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614402438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-54441.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2740 2594. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000580 0.000000197 2 9 0.000000312 0.000001054 0.000000638 3 9 -0.000000308 0.000000499 -0.000000042 4 8 -0.000000110 -0.000000021 -0.000000091 5 7 0.000000647 -0.000000109 0.000000421 6 7 0.000000612 -0.000000491 0.000000258 7 7 0.000000935 -0.000000395 0.000000500 8 7 -0.000000235 0.000000030 -0.000000117 9 7 -0.000000487 -0.000001999 -0.000001143 10 6 0.000000814 -0.000000720 0.000000384 11 6 0.000000769 -0.000000097 0.000000575 12 6 0.000000433 0.000000167 0.000000400 13 6 0.000000020 0.000000331 0.000000150 14 6 -0.000000134 0.000000637 0.000000116 15 6 -0.000000536 0.000000768 -0.000000104 16 6 -0.000000023 0.000000347 0.000000069 17 6 -0.000000039 0.000000144 0.000000032 18 6 -0.000000128 -0.000000133 -0.000000185 19 6 -0.000000210 -0.000001823 -0.000000775 20 6 -0.000000217 -0.000000534 -0.000000351 21 6 -0.000000118 -0.000000732 -0.000000402 22 6 -0.000000276 -0.000001064 -0.000000516 23 6 -0.000000386 -0.000001277 -0.000000804 24 6 -0.000000431 -0.000001101 -0.000000879 25 6 -0.000000415 -0.000000699 -0.000000563 26 6 0.000000013 0.000000564 0.000000234 27 6 -0.000000147 0.000000428 0.000000066 28 6 -0.000000148 0.000000628 0.000000141 29 6 -0.000000027 0.000000991 0.000000355 30 6 0.000000139 0.000001123 0.000000527 31 6 0.000000170 0.000000901 0.000000479 32 1 0.000000881 -0.000001002 0.000000265 33 1 0.000000817 0.000000239 0.000000689 34 1 -0.000000148 -0.000000099 -0.000000156 35 1 -0.000000013 0.000000873 0.000000322 36 1 -0.000000029 0.000000117 0.000000021 37 1 0.000000044 -0.000000597 -0.000000190 38 1 -0.000000069 -0.000001274 -0.000000510 39 1 -0.000000549 -0.000001279 -0.000000910 40 1 -0.000000462 -0.000000589 -0.000000561 41 1 -0.000000243 0.000000159 -0.000000128 42 1 -0.000000038 0.000001143 0.000000406 43 1 0.000000248 0.000001395 0.000000718 44 1 0.000000573 0.000000434 0.000000578 45 1 0.000000452 0.000000006 0.000000337 46 1 -0.000000670 0.000000534 -0.000000294 47 1 -0.000000666 0.000000969 -0.000000119 48 1 -0.000000556 0.000000973 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000023 Search for a local minimum. Step number 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= -1.41D-11 DEPred=-2.04D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.73166679D-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= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25689 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.624804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976547 6.695306 2 9 0 -1.994933 10.815069 2.800229 3 9 0 2.386817 9.360397 -0.036210 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111866 11.203953 5.090587 6 7 0 2.122270 10.931486 5.941119 7 7 0 2.691584 12.622671 4.552994 8 7 0 -0.489686 7.380883 6.490442 9 7 0 3.765485 4.212476 11.970507 10 6 0 3.042671 11.807022 5.579362 11 6 0 1.468318 12.209214 4.271947 12 6 0 -0.110363 10.433914 5.116125 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352877 8.342785 4.378979 15 6 0 -1.366042 7.118866 3.456112 16 6 0 -1.475982 7.894156 5.808423 17 6 0 -2.183962 7.277340 8.050467 18 6 0 -0.864675 7.031823 7.769172 19 6 0 2.980419 4.692550 11.260195 20 6 0 0.122897 6.437263 8.679397 21 6 0 -0.115386 6.360363 10.059261 22 6 0 0.815457 5.786738 10.908716 23 6 0 2.015189 5.282250 10.387342 24 6 0 2.268729 5.360307 9.011662 25 6 0 1.328105 5.933294 8.170922 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185276 9.289555 1.978181 28 6 0 1.299765 9.720085 0.665685 29 6 0 0.335900 10.505872 0.054367 30 6 0 -0.782587 10.869137 0.796870 31 6 0 -0.895174 10.438615 2.108433 32 1 0 3.999948 11.861943 6.080468 33 1 0 0.813919 12.605638 3.508061 34 1 0 0.898236 7.980068 5.329392 35 1 0 -2.211526 8.977203 4.142407 36 1 0 -2.733961 7.069970 8.957253 37 1 0 -1.029289 6.767033 10.479595 38 1 0 0.623730 5.734211 11.974961 39 1 0 3.197144 4.969711 8.608951 40 1 0 1.518985 5.987437 7.104998 41 1 0 1.958255 8.675596 2.423276 42 1 0 0.459440 10.823626 -0.974781 43 1 0 -1.569422 11.481995 0.371145 44 1 0 -0.941487 11.084455 4.839070 45 1 0 -0.251446 10.109603 6.148625 46 1 0 -0.485092 6.498893 3.638100 47 1 0 -2.260449 6.517000 3.635714 48 1 0 -1.365593 7.427199 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441314 3.879326 5.595378 2.844134 0.000000 6 N 5.930896 5.179778 6.186014 3.081557 1.348539 7 N 7.626734 5.320061 5.638803 4.495294 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342830 12.683479 13.136327 9.004438 10.161483 10 C 7.211365 5.838236 6.160419 4.060323 2.081009 11 C 6.590741 4.012942 5.245914 3.808211 1.344537 12 C 4.083929 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712548 3.806258 5.595063 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973231 5.919599 18 C 2.540648 6.346718 8.770317 4.068562 5.337434 19 C 8.183197 11.567644 12.237235 7.970464 9.162637 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721848 10.824960 6.069154 7.046575 22 C 6.069271 9.946354 11.620310 6.955162 7.955168 23 C 6.759254 10.210654 11.199100 6.757363 7.996135 24 C 6.292594 9.301352 9.893365 5.599363 7.131715 25 C 4.977815 7.982396 8.956725 4.461379 6.108606 26 C 5.260835 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945754 5.143244 30 C 6.922377 2.342254 3.607692 4.795954 4.705004 31 C 5.602074 1.352690 4.066142 3.684556 3.675214 32 H 7.998602 6.913357 6.802476 4.783937 3.123112 33 H 6.772248 3.405410 5.056427 4.298916 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244369 10.599566 6.036986 6.843340 37 H 4.419135 8.734514 11.356826 6.573366 7.301521 38 H 6.765952 10.809635 12.669883 7.977482 8.806302 39 H 7.118200 9.739976 9.730034 5.786169 7.456074 40 H 4.921982 7.361025 7.945240 3.610277 5.606749 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435048 44 H 4.146953 2.310669 6.149662 3.359328 2.072149 45 H 3.494190 3.840467 6.765643 2.719344 2.043445 46 H 4.204444 4.648765 5.471437 2.622217 5.176638 47 H 3.462231 4.386562 6.570009 3.939971 5.954552 48 H 4.608819 3.468105 4.877588 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175989 11.265174 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952202 0.000000 11 C 2.201448 1.321481 5.662886 11.335458 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293717 4.408994 2.965450 10.001891 4.286420 14 C 4.606333 5.891126 2.475607 10.044320 5.723871 15 C 5.734078 6.925268 3.169197 10.357345 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028745 8.035908 2.305422 7.756031 7.344526 18 C 5.241278 7.365349 1.377538 6.858448 6.547148 19 C 8.243380 10.390225 6.482230 1.162473 9.104474 20 C 5.629716 7.866678 2.461138 5.389761 6.853438 21 C 6.546859 8.798554 3.730687 4.829849 7.727154 22 C 7.270022 9.520768 4.875022 3.508328 8.343040 23 C 7.189870 9.401006 5.085714 2.591209 8.169764 24 C 6.362997 8.532319 4.248309 3.508925 7.344373 25 C 5.530339 7.726334 2.867733 4.831033 6.645043 26 C 4.018422 4.363595 4.421631 11.335524 4.647808 27 C 4.390760 4.473062 5.177744 11.501339 4.770331 28 C 5.474870 5.047111 6.527005 12.814544 5.615803 29 C 6.166532 5.501611 7.202098 13.905513 6.288495 30 C 5.908078 5.408624 6.683597 13.778471 6.195519 31 C 4.902792 4.859095 5.358745 12.559740 5.424621 32 H 2.100200 2.150279 6.356476 9.657219 1.081898 33 H 3.230222 2.148906 6.155651 12.278840 3.145697 34 H 3.253204 5.037127 1.906145 8.155996 4.393935 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898648 8.925610 3.349417 7.712831 8.198737 37 H 6.919015 9.124582 4.072018 5.633688 8.123708 38 H 8.103366 10.335013 5.833624 3.490891 9.145162 39 H 6.619324 8.676069 4.888205 3.492345 7.480047 40 H 5.114899 7.205140 2.520740 5.645390 6.206187 41 H 4.182243 4.544542 4.920420 10.692761 4.576315 42 H 7.113811 6.226983 8.275438 14.906969 7.113152 43 H 6.704943 6.078254 7.445182 14.691914 6.964378 44 H 3.259527 3.955648 4.080147 10.965267 4.116267 45 H 2.520532 4.186045 2.760346 9.209026 3.749200 46 H 5.634724 6.959091 2.985596 9.629336 6.662570 47 H 6.634064 7.914748 3.468626 10.539994 7.738551 48 H 6.076988 6.932215 4.175834 11.318497 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552343 0.000000 14 C 4.787470 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206923 4.782691 4.811654 3.912249 4.669283 18 C 6.669244 4.379711 4.263928 3.667475 4.342975 19 C 10.374116 8.959118 8.918851 8.913630 9.256481 20 C 7.385878 5.359528 5.276055 4.929758 5.473959 21 C 8.379151 6.405344 6.522892 6.142229 6.763212 22 C 9.258570 7.483816 7.588485 7.339789 7.878757 23 C 9.256346 7.670942 7.620078 7.537318 7.927662 24 C 8.367382 6.824719 6.587909 6.593402 6.867913 25 C 7.389779 5.626416 5.332743 5.231839 5.558187 26 C 3.299675 2.514486 1.523586 2.534743 2.994859 27 C 3.723692 3.582587 2.532686 3.619728 3.661338 28 C 4.385122 4.722756 3.806953 4.766762 4.653961 29 C 4.687401 5.081902 4.350867 5.121835 5.093161 30 C 4.351844 4.392866 3.848358 4.420316 4.634277 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628142 7.627442 33 H 1.081163 2.855968 3.585254 4.860599 5.904202 34 H 4.396460 2.661601 1.921874 2.470296 3.062320 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125458 5.740527 5.870940 4.948539 5.668875 37 H 8.624979 6.561803 6.816880 6.309138 7.040349 38 H 10.098287 8.346839 8.551349 8.271068 8.857045 39 H 8.614456 7.279901 6.928127 7.069157 7.210637 40 H 6.836611 5.136297 4.614065 4.607215 4.787262 41 H 4.017969 3.823911 2.724596 3.859939 3.813280 42 H 5.519587 6.129900 5.434732 6.172667 6.057264 43 H 4.997296 5.073673 4.697669 5.095515 5.347456 44 H 2.719168 1.091206 2.188448 2.810282 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068388 4.220115 2.782950 2.168384 1.092501 47 H 6.834456 4.707091 3.511156 2.170166 1.092915 48 H 5.862924 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544864 10.512411 7.360063 28 C 6.122626 8.522814 7.897537 11.846702 8.739652 29 C 6.573670 8.983916 8.545679 12.898015 9.538873 30 C 5.869155 8.214592 7.958940 12.719733 9.088215 31 C 4.527862 6.852912 6.606901 11.480080 7.760468 32 H 6.767802 7.946082 7.060194 8.903325 7.156333 33 H 5.721309 7.616528 7.214025 11.287438 8.078928 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825950 2.737580 2.728297 4.581547 2.162636 38 H 6.862968 5.066165 4.646267 2.673935 3.406736 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033557 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050812 9.622254 13.915461 10.609269 43 H 6.515007 8.776603 8.662073 13.615029 9.866120 44 H 3.376883 5.133317 5.001523 9.872621 6.121881 45 H 2.554100 3.920884 3.531990 8.118963 4.475603 46 H 2.763860 4.791776 4.182565 8.565569 5.078201 47 H 2.689352 4.480403 4.393029 9.430165 5.579017 48 H 3.434340 5.703704 5.399250 10.233845 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030057 9.070266 9.022087 7.912748 6.702725 27 C 8.693431 9.600050 9.352072 8.129129 7.045207 28 C 10.076192 10.982962 10.710594 9.465828 8.406496 29 C 10.839133 11.845552 11.699428 10.509321 9.368640 30 C 10.323085 11.429521 11.446310 10.350872 9.121086 31 C 8.969720 10.100059 10.178342 9.135320 7.873669 32 H 7.939404 8.388151 8.110536 7.338957 6.830639 33 H 9.098642 10.063155 10.119267 9.214170 8.156399 34 H 5.101228 5.995531 5.840262 4.722342 3.528224 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928293 4.248913 5.272146 5.287042 4.290772 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084233 41 H 8.244304 9.036270 8.657042 7.382030 6.399433 42 H 11.916426 12.911796 12.736759 11.526076 10.407392 43 H 11.054633 12.213271 12.313020 11.263437 10.001013 44 H 7.088715 8.245803 8.555165 7.777011 6.541158 45 H 5.419260 6.517968 6.812319 6.091312 4.901655 46 H 6.433286 7.420272 7.299581 6.144516 4.914678 47 H 6.774052 7.930386 8.086418 7.124058 5.812619 48 H 7.826014 8.928281 8.927715 7.816122 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617320 5.600743 6.418599 7.181788 7.195465 33 H 3.147768 3.670809 4.079406 4.070076 3.593720 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306289 9.593965 10.024513 9.210504 37 H 8.335495 9.140102 10.509893 11.159214 10.518712 38 H 10.049685 10.625037 12.010159 12.843370 12.381232 39 H 8.134247 8.165524 9.447834 10.583795 10.567408 40 H 5.881469 6.107340 7.446171 8.457384 8.301850 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438111 5.221123 47 H 4.004044 4.723082 5.635242 5.956356 5.402241 48 H 2.662849 3.187452 3.923814 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025304 4.971947 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850812 8.751253 8.539600 5.213685 5.205115 37 H 9.141929 8.402598 9.278417 5.631288 6.814873 38 H 11.035708 9.148387 10.906011 7.020171 8.938936 39 H 9.429354 7.385160 9.487161 5.010263 8.078596 40 H 7.113846 6.458689 7.565425 2.740197 5.624265 41 H 3.368889 5.262734 4.234559 3.170632 4.520337 42 H 3.389604 7.961773 4.837053 6.929716 6.060441 43 H 2.135748 7.984899 4.096722 6.552637 4.572602 44 H 2.806356 5.153963 2.677132 3.641733 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024757 46 H 4.246111 7.405609 6.244731 2.639686 3.062175 47 H 4.424435 8.587072 6.821990 3.871228 2.512316 48 H 3.062600 7.870496 5.725133 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707961 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763431 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801836 10.083024 7.316489 5.416426 42 H 11.087517 12.242344 13.914918 11.559034 9.475979 43 H 9.723341 11.167067 13.133753 11.532192 9.223513 44 H 6.023993 7.103758 9.055162 8.290378 6.096552 45 H 4.826038 5.525859 7.338677 6.660666 4.587083 46 H 5.803182 6.868341 8.444967 6.372332 4.036990 47 H 5.371105 6.958231 8.858571 7.544038 5.157566 48 H 6.700433 8.105758 9.917398 8.081614 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393288 6.056408 4.762143 4.403924 47 H 4.891524 6.870334 5.982149 4.904016 4.822614 48 H 3.550592 5.129142 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615080377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000013 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2599 479. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000055 0.000000592 0.000000203 2 9 0.000000292 0.000001067 0.000000643 3 9 -0.000000318 0.000000505 -0.000000034 4 8 -0.000000129 0.000000004 -0.000000093 5 7 0.000000570 -0.000000169 0.000000444 6 7 0.000000670 -0.000000564 0.000000224 7 7 0.000000921 -0.000000428 0.000000612 8 7 -0.000000251 0.000000039 -0.000000194 9 7 -0.000000457 -0.000002018 -0.000001113 10 6 0.000000822 -0.000000619 0.000000300 11 6 0.000000860 -0.000000031 0.000000564 12 6 0.000000416 0.000000170 0.000000409 13 6 0.000000038 0.000000299 0.000000155 14 6 -0.000000151 0.000000653 0.000000144 15 6 -0.000000518 0.000000766 -0.000000099 16 6 0.000000013 0.000000340 0.000000053 17 6 -0.000000095 0.000000142 0.000000017 18 6 -0.000000177 -0.000000111 -0.000000165 19 6 -0.000000445 -0.000001687 -0.000000993 20 6 -0.000000201 -0.000000544 -0.000000308 21 6 -0.000000094 -0.000000730 -0.000000333 22 6 -0.000000067 -0.000001141 -0.000000568 23 6 -0.000000359 -0.000001294 -0.000000741 24 6 -0.000000454 -0.000001141 -0.000000692 25 6 -0.000000336 -0.000000771 -0.000000563 26 6 0.000000003 0.000000577 0.000000246 27 6 -0.000000128 0.000000432 0.000000043 28 6 -0.000000138 0.000000626 0.000000139 29 6 -0.000000038 0.000000997 0.000000367 30 6 0.000000151 0.000001125 0.000000503 31 6 0.000000181 0.000000899 0.000000465 32 1 0.000000858 -0.000001015 0.000000257 33 1 0.000000789 0.000000236 0.000000686 34 1 -0.000000142 -0.000000115 -0.000000156 35 1 -0.000000016 0.000000855 0.000000320 36 1 -0.000000006 0.000000116 0.000000026 37 1 0.000000041 -0.000000557 -0.000000195 38 1 -0.000000065 -0.000001245 -0.000000544 39 1 -0.000000592 -0.000001284 -0.000000911 40 1 -0.000000486 -0.000000592 -0.000000587 41 1 -0.000000238 0.000000153 -0.000000129 42 1 -0.000000036 0.000001139 0.000000410 43 1 0.000000248 0.000001391 0.000000723 44 1 0.000000559 0.000000426 0.000000563 45 1 0.000000452 0.000000027 0.000000354 46 1 -0.000000671 0.000000530 -0.000000294 47 1 -0.000000667 0.000000970 -0.000000120 48 1 -0.000000554 0.000000979 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000027 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -2.27D-11 DEPred=-3.62D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.60434652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 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2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00001 0.00001 0.92729 D31 3.04347 -0.00000 0.00000 0.00000 0.00000 3.04347 D32 -1.12614 0.00000 0.00000 0.00000 0.00000 -1.12613 D33 3.05566 0.00000 0.00000 0.00000 0.00000 3.05566 D34 -1.11134 0.00000 0.00000 0.00000 0.00000 -1.11134 D35 1.00223 0.00000 0.00000 0.00000 0.00000 1.00224 D36 -1.13918 0.00000 0.00000 0.00000 0.00000 -1.13918 D37 0.97700 -0.00000 0.00000 0.00000 0.00000 0.97700 D38 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 -0.00000 0.00000 0.00000 0.00000 -1.05419 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02810 D45 1.01243 0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 -0.00000 0.00000 -0.00000 -0.00000 -2.11154 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 0.00000 0.00000 1.00726 D55 3.10225 -0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13042 0.00000 0.00000 0.00000 0.00000 -1.13042 D58 0.96457 0.00000 0.00000 0.00000 0.00000 0.96457 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 -0.00000 0.00000 0.00000 0.00000 3.08694 D61 -1.10126 0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36322 -0.00000 0.00000 -0.00001 -0.00001 2.36321 D64 -0.80572 -0.00000 0.00000 -0.00000 -0.00000 -0.80572 D65 -1.77099 -0.00000 0.00000 -0.00001 -0.00001 -1.77100 D66 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0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-7.544649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976550 6.695305 2 9 0 -1.994933 10.815064 2.800228 3 9 0 2.386826 9.360408 -0.036206 4 8 0 1.081050 8.426429 4.479427 5 7 0 1.111859 11.203955 5.090588 6 7 0 2.122271 10.931486 5.941109 7 7 0 2.691562 12.622692 4.553000 8 7 0 -0.489685 7.380876 6.490439 9 7 0 3.765479 4.212465 11.970507 10 6 0 3.042663 11.807034 5.579356 11 6 0 1.468298 12.209229 4.271958 12 6 0 -0.110366 10.433909 5.116127 13 6 0 -0.055273 9.193679 4.184159 14 6 0 -1.352874 8.342779 4.378976 15 6 0 -1.366034 7.118860 3.456109 16 6 0 -1.475980 7.894151 5.808420 17 6 0 -2.183959 7.277345 8.050467 18 6 0 -0.864673 7.031822 7.769171 19 6 0 2.980414 4.692542 11.260194 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115369 6.360396 10.059264 22 6 0 0.815472 5.786768 10.908720 23 6 0 2.015186 5.282244 10.387341 24 6 0 2.268711 5.360267 9.011657 25 6 0 1.328089 5.933257 8.170917 26 6 0 0.068881 9.646685 2.734785 27 6 0 1.185281 9.289559 1.978183 28 6 0 1.299772 9.720092 0.665689 29 6 0 0.335905 10.505877 0.054369 30 6 0 -0.782583 10.869138 0.796871 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999942 11.861956 6.080456 33 1 0 0.813890 12.605657 3.508081 34 1 0 0.898239 7.980064 5.329391 35 1 0 -2.211523 8.977195 4.142402 36 1 0 -2.733956 7.069977 8.957255 37 1 0 -1.029259 6.767096 10.479601 38 1 0 0.623757 5.734269 11.974968 39 1 0 3.197113 4.969642 8.608943 40 1 0 1.518957 5.987374 7.104988 41 1 0 1.958261 8.675602 2.423279 42 1 0 0.459447 10.823633 -0.974777 43 1 0 -1.569419 11.481995 0.371146 44 1 0 -0.941493 11.084447 4.839073 45 1 0 -0.251446 10.109597 6.148627 46 1 0 -0.485084 6.498888 3.638100 47 1 0 -2.260441 6.516993 3.635709 48 1 0 -1.365582 7.427193 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441306 3.879322 5.595375 2.844138 0.000000 6 N 5.930894 5.179773 6.185998 3.081553 1.348539 7 N 7.626724 5.320053 5.638810 4.495307 2.190268 8 N 2.553706 5.260900 7.402023 2.757637 4.374981 9 N 9.342829 12.683480 13.136329 9.004439 10.161492 10 C 7.211361 5.838229 6.160408 4.060327 2.081009 11 C 6.590729 4.012935 5.245927 3.808225 1.344537 12 C 4.083919 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806261 5.595065 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333735 9.519743 4.973229 5.919592 18 C 2.540648 6.346716 8.770317 4.068561 5.337432 19 C 8.183196 11.567644 12.237237 7.970465 9.162644 20 C 3.979691 7.629874 9.467411 4.744954 6.048055 21 C 4.695276 8.721836 10.824951 6.069143 7.046553 22 C 6.069271 9.946344 11.620303 6.955153 7.955150 23 C 6.759253 10.210653 11.199101 6.757364 7.996141 24 C 6.292592 9.301361 9.893376 5.599375 7.131745 25 C 4.977814 7.982406 8.956737 4.461394 6.108637 26 C 5.260832 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143240 30 C 6.922374 2.342254 3.607692 4.795954 4.705000 31 C 5.602070 1.352690 4.066142 3.684555 3.675210 32 H 7.998601 6.913350 6.802458 4.783939 3.123112 33 H 6.772231 3.405402 5.056455 4.298934 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239774 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244364 10.599567 6.036984 6.843332 37 H 4.419136 8.734492 11.356808 6.573346 7.301477 38 H 6.765953 10.809619 12.669869 7.977467 8.806271 39 H 7.118198 9.739992 9.730055 5.786190 7.456123 40 H 4.921978 7.361044 7.945263 3.610308 5.606805 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595522 5.990102 6.112196 43 H 7.364056 2.554662 4.507654 5.765366 5.435043 44 H 4.146939 2.310669 6.149664 3.359328 2.072148 45 H 3.494181 3.840469 6.765642 2.719343 2.043445 46 H 4.204449 4.648768 5.471442 2.622217 5.176640 47 H 3.462240 4.386563 6.570011 3.939971 5.954553 48 H 4.608825 3.468109 4.877589 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430446 0.000000 9 N 9.176002 11.265195 7.627345 0.000000 10 C 1.320821 1.357194 5.735714 9.952223 0.000000 11 C 2.201448 1.321481 5.662892 11.335472 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293713 4.408999 2.965450 10.001892 4.286420 14 C 4.606332 5.891129 2.475606 10.044320 5.723872 15 C 5.734075 6.925274 3.169195 10.357341 6.776707 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028744 8.035902 2.305422 7.756030 7.344525 18 C 5.241281 7.365351 1.377538 6.858448 6.547153 19 C 8.243392 10.390244 6.482229 1.162473 9.104493 20 C 5.629722 7.866685 2.461138 5.389760 6.853447 21 C 6.546839 8.798532 3.730684 4.829849 7.727134 22 C 7.270007 9.520753 4.875020 3.508327 8.343026 23 C 7.189881 9.401021 5.085714 2.591209 8.169780 24 C 6.363034 8.532365 4.248311 3.508925 7.344419 25 C 5.530377 7.726378 2.867736 4.831033 6.645089 26 C 4.018412 4.363597 4.421631 11.335525 4.647802 27 C 4.390747 4.473069 5.177744 11.501341 4.770324 28 C 5.474855 5.047114 6.527006 12.814545 5.615792 29 C 6.166518 5.501609 7.202098 13.905515 6.288483 30 C 5.908067 5.408618 6.683597 13.778472 6.195508 31 C 4.902784 4.859091 5.358745 12.559740 5.424612 32 H 2.100200 2.150279 6.356486 9.657245 1.081898 33 H 3.230222 2.148906 6.155656 12.278852 3.145697 34 H 3.253206 5.037141 1.906145 8.155997 4.393943 35 H 5.082950 6.123601 3.320578 10.941043 6.138346 36 H 6.898647 8.925601 3.349417 7.712828 8.198734 37 H 6.918974 9.124533 4.072012 5.633688 8.123664 38 H 8.103337 10.334979 5.833621 3.490891 9.145131 39 H 6.619381 8.676141 4.888209 3.492345 7.480118 40 H 5.114963 7.205213 2.520746 5.645390 6.206260 41 H 4.182230 4.544554 4.920421 10.692763 4.576310 42 H 7.113796 6.226980 8.275438 14.906970 7.113139 43 H 6.704933 6.078244 7.445182 14.691915 6.964366 44 H 3.259529 3.955645 4.080144 10.965266 4.116266 45 H 2.520536 4.186045 2.760345 9.209024 3.749202 46 H 5.634720 6.959102 2.985592 9.629331 6.662573 47 H 6.634063 7.914753 3.468625 10.539991 7.738553 48 H 6.076982 6.932219 4.175831 11.318493 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379721 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206913 4.782682 4.811651 3.912250 4.669288 18 C 6.669243 4.379706 4.263926 3.667474 4.342976 19 C 10.374128 8.959118 8.918851 8.913629 9.256478 20 C 7.385880 5.359524 5.276054 4.929758 5.473959 21 C 8.379127 6.405322 6.522880 6.142225 6.763216 22 C 9.258552 7.483798 7.588475 7.339786 7.878759 23 C 9.256356 7.670941 7.620078 7.537317 7.927660 24 C 8.367419 6.824735 6.587920 6.593405 6.867906 25 C 7.389815 5.626435 5.332755 5.231842 5.558180 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723704 3.582587 2.532686 3.619728 3.661340 28 C 4.385132 4.722756 3.806953 4.766763 4.653963 29 C 4.687406 5.081902 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848359 4.420317 4.634279 31 C 3.660861 3.108402 2.562017 3.123681 3.613683 32 H 3.130573 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585264 4.860603 5.904212 34 H 4.396472 2.661602 1.921875 2.470295 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125445 5.740517 5.870937 4.948540 5.668881 37 H 8.624931 6.561764 6.816858 6.309131 7.040355 38 H 10.098254 8.346812 8.551334 8.271063 8.857049 39 H 8.614514 7.279931 6.928146 7.069161 7.210627 40 H 6.836674 5.136335 4.614091 4.607221 4.787249 41 H 4.017985 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057266 43 H 4.997292 5.073673 4.697669 5.095515 5.347458 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068399 4.220115 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281205 6.755866 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522814 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214590 7.958938 12.719734 9.088214 31 C 4.527862 6.852909 6.606899 11.480080 7.760467 32 H 6.767807 7.946084 7.060201 8.903350 7.156346 33 H 5.721307 7.616514 7.214021 11.287449 8.078929 34 H 2.423585 4.171093 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939243 37 H 4.825945 2.737586 2.728296 4.581548 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779753 4.033551 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776600 8.662071 13.615029 9.866119 44 H 3.376877 5.133303 5.001514 9.872619 6.121875 45 H 2.554099 3.920874 3.531983 8.118961 4.475598 46 H 2.763860 4.791780 4.182565 8.565564 5.078199 47 H 2.689353 4.480411 4.393032 9.430162 5.579018 48 H 3.434340 5.703708 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030046 9.070257 9.022088 7.912759 6.702737 27 C 8.693421 9.600041 9.352073 8.129140 7.045219 28 C 10.076182 10.982953 10.710595 9.465839 8.406508 29 C 10.839123 11.845543 11.699429 10.509331 9.368651 30 C 10.323074 11.429512 11.446310 10.350882 9.121097 31 C 8.969708 10.100050 10.178342 9.135330 7.873680 32 H 7.939388 8.388140 8.110557 7.339010 6.830689 33 H 9.098616 10.063136 10.119275 9.214203 8.156431 34 H 5.101218 5.995524 5.840262 4.722352 3.528237 35 H 6.800791 8.069980 8.397440 7.540843 6.166307 36 H 2.928298 4.248915 5.272143 5.287036 4.290766 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244295 9.036262 8.657044 7.382043 6.399447 42 H 11.916416 12.911788 12.736760 11.526087 10.407403 43 H 11.054622 12.213262 12.313020 11.263446 10.001023 44 H 7.088691 8.245783 8.555162 7.777024 6.541173 45 H 5.419235 6.517948 6.812317 6.091327 4.901673 46 H 6.433290 7.420274 7.299577 6.144506 4.914668 47 H 6.774062 7.930394 8.086416 7.124047 5.812607 48 H 7.826016 8.928282 8.927712 7.816115 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617311 5.600731 6.418583 7.181771 7.195451 33 H 3.147784 3.670834 4.079432 4.070094 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294824 8.306288 9.593964 10.024511 9.210502 37 H 8.335474 9.140083 10.509874 11.159194 10.518691 38 H 10.049670 10.625023 12.010145 12.843356 12.381217 39 H 8.134266 8.165545 9.447855 10.583814 10.567426 40 H 5.881492 6.107364 7.446194 8.457405 8.301870 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438116 5.221127 47 H 4.004045 4.723083 5.635244 5.956358 5.402243 48 H 2.662850 3.187452 3.923816 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025311 4.971961 0.000000 35 H 2.829409 7.117599 4.766679 3.474743 0.000000 36 H 7.850809 8.751253 8.539582 5.213684 5.205115 37 H 9.141908 8.402556 9.278367 5.631270 6.814865 38 H 11.035693 9.148358 10.905976 7.020159 8.938931 39 H 9.429372 7.385240 9.487216 5.010281 8.078602 40 H 7.113867 6.458767 7.565483 2.740228 5.624271 41 H 3.368889 5.262724 4.234586 3.170632 4.520337 42 H 3.389604 7.961755 4.837071 6.929716 6.060440 43 H 2.135748 7.984885 4.096723 6.552637 4.572602 44 H 2.806357 5.153964 2.677124 3.641733 2.557115 45 H 4.104363 4.598882 3.786521 2.554962 3.024760 46 H 4.246114 7.405610 6.244747 2.639683 3.062176 47 H 4.424436 8.587073 6.821996 3.871226 2.512315 48 H 3.062603 7.870492 5.725145 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305487 0.000000 38 H 4.707967 2.456688 0.000000 39 H 6.301611 4.959075 4.305455 0.000000 40 H 4.763422 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801818 10.083011 7.316511 5.416453 42 H 11.087516 12.242325 13.914903 11.559053 9.476000 43 H 9.723338 11.167046 13.133737 11.532209 9.223532 44 H 6.023978 7.103716 9.055132 8.290405 6.096584 45 H 4.826027 5.525816 7.338646 6.660694 4.587120 46 H 5.803187 6.868348 8.444971 6.372318 4.036971 47 H 5.371114 6.958249 8.858584 7.544020 5.157542 48 H 6.700438 8.105762 9.917401 8.081605 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393293 6.056412 4.762142 4.403924 47 H 4.891526 6.870336 5.982150 4.904013 4.822615 48 H 3.550591 5.129145 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613745515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000019 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2872 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1614 1396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000587 0.000000226 2 9 0.000000350 0.000001037 0.000000619 3 9 -0.000000275 0.000000486 -0.000000066 4 8 -0.000000111 -0.000000019 -0.000000075 5 7 0.000000830 -0.000000178 0.000000537 6 7 0.000000402 -0.000000381 0.000000111 7 7 0.000001125 -0.000000277 0.000000432 8 7 -0.000000197 0.000000007 -0.000000063 9 7 -0.000000423 -0.000002046 -0.000001088 10 6 0.000000813 -0.000000838 0.000000480 11 6 0.000000460 -0.000000261 0.000000619 12 6 0.000000542 0.000000287 0.000000378 13 6 0.000000026 0.000000370 0.000000135 14 6 -0.000000144 0.000000572 0.000000078 15 6 -0.000000553 0.000000810 -0.000000097 16 6 -0.000000089 0.000000360 0.000000130 17 6 -0.000000042 0.000000142 0.000000024 18 6 -0.000000060 -0.000000116 -0.000000271 19 6 -0.000000445 -0.000001660 -0.000000983 20 6 -0.000000211 -0.000000541 -0.000000400 21 6 -0.000000111 -0.000000723 -0.000000383 22 6 -0.000000218 -0.000001105 -0.000000527 23 6 -0.000000249 -0.000001363 -0.000000715 24 6 -0.000000436 -0.000001099 -0.000000777 25 6 -0.000000445 -0.000000690 -0.000000573 26 6 0.000000035 0.000000550 0.000000186 27 6 -0.000000191 0.000000431 0.000000118 28 6 -0.000000177 0.000000641 0.000000148 29 6 0.000000001 0.000000983 0.000000329 30 6 0.000000103 0.000001126 0.000000590 31 6 0.000000162 0.000000886 0.000000497 32 1 0.000000918 -0.000000990 0.000000270 33 1 0.000000843 0.000000274 0.000000674 34 1 -0.000000144 -0.000000113 -0.000000148 35 1 -0.000000011 0.000000877 0.000000320 36 1 -0.000000063 0.000000113 0.000000023 37 1 0.000000037 -0.000000612 -0.000000185 38 1 -0.000000089 -0.000001273 -0.000000530 39 1 -0.000000564 -0.000001261 -0.000000921 40 1 -0.000000447 -0.000000586 -0.000000545 41 1 -0.000000258 0.000000163 -0.000000130 42 1 -0.000000039 0.000001147 0.000000395 43 1 0.000000246 0.000001400 0.000000705 44 1 0.000000578 0.000000407 0.000000615 45 1 0.000000450 0.000000013 0.000000296 46 1 -0.000000659 0.000000536 -0.000000288 47 1 -0.000000658 0.000000964 -0.000000126 48 1 -0.000000554 0.000000963 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000041 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= 2.91D-11 DEPred=-7.54D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.86343941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10846 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04393 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56103 D15 2.57659 -0.00000 0.00000 -0.00001 -0.00001 2.57658 D16 0.53645 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54052 -0.00000 0.00000 -0.00002 -0.00002 1.54050 D18 -0.60506 -0.00000 0.00000 -0.00002 -0.00002 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00002 -0.00002 -2.64522 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-1.244998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976547 6.695306 2 9 0 -1.994934 10.815069 2.800228 3 9 0 2.386815 9.360394 -0.036212 4 8 0 1.081047 8.426431 4.479426 5 7 0 1.111868 11.203952 5.090588 6 7 0 2.122269 10.931485 5.941123 7 7 0 2.691591 12.622664 4.552995 8 7 0 -0.489686 7.380885 6.490443 9 7 0 3.765487 4.212480 11.970507 10 6 0 3.042673 11.807017 5.579366 11 6 0 1.468325 12.209209 4.271946 12 6 0 -0.110363 10.433916 5.116124 13 6 0 -0.055275 9.193683 4.184159 14 6 0 -1.352878 8.342786 4.378980 15 6 0 -1.366044 7.118868 3.456113 16 6 0 -1.475982 7.894158 5.808424 17 6 0 -2.183962 7.277340 8.050467 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980420 4.692553 11.260195 20 6 0 0.122898 6.437264 8.679397 21 6 0 -0.115390 6.360354 10.059259 22 6 0 0.815453 5.786729 10.908714 23 6 0 2.015190 5.282252 10.387342 24 6 0 2.268734 5.360318 9.011664 25 6 0 1.328110 5.933305 8.170924 26 6 0 0.068877 9.646685 2.734783 27 6 0 1.185274 9.289554 1.978180 28 6 0 1.299763 9.720084 0.665684 29 6 0 0.335897 10.505870 0.054365 30 6 0 -0.782589 10.869136 0.796869 31 6 0 -0.895175 10.438615 2.108432 32 1 0 3.999949 11.861936 6.080474 33 1 0 0.813929 12.605634 3.508057 34 1 0 0.898236 7.980069 5.329392 35 1 0 -2.211526 8.977206 4.142408 36 1 0 -2.733961 7.069968 8.957253 37 1 0 -1.029298 6.767015 10.479593 38 1 0 0.623722 5.734195 11.974958 39 1 0 3.197153 4.969730 8.608953 40 1 0 1.518994 5.987455 7.105000 41 1 0 1.958253 8.675596 2.423275 42 1 0 0.459437 10.823624 -0.974782 43 1 0 -1.569424 11.481994 0.371144 44 1 0 -0.941485 11.084458 4.839068 45 1 0 -0.251448 10.109605 6.148624 46 1 0 -0.485094 6.498895 3.638100 47 1 0 -2.260451 6.517002 3.635716 48 1 0 -1.365597 7.427201 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792526 0.000000 5 N 5.441316 3.879329 5.595379 2.844132 0.000000 6 N 5.930895 5.179780 6.186019 3.081557 1.348539 7 N 7.626736 5.320066 5.638803 4.495290 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374975 9 N 9.342830 12.683479 13.136326 9.004438 10.161479 10 C 7.211364 5.838240 6.160424 4.060320 2.081009 11 C 6.590744 4.012947 5.245912 3.808207 1.344537 12 C 4.083931 3.010026 5.825367 2.419676 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712547 3.806257 5.595062 2.957220 5.049700 16 C 1.734644 4.224959 7.157571 2.930520 4.262275 17 C 1.713058 6.333740 9.519742 4.973231 5.919600 18 C 2.540648 6.346719 8.770316 4.068562 5.337433 19 C 8.183197 11.567644 12.237235 7.970463 9.162633 20 C 3.979691 7.629877 9.467410 4.744954 6.048052 21 C 4.695274 8.721852 10.824962 6.069157 7.046580 22 C 6.069270 9.946357 11.620312 6.955164 7.955172 23 C 6.759254 10.210654 11.199099 6.757363 7.996132 24 C 6.292595 9.301349 9.893362 5.599359 7.131706 25 C 4.977816 7.982394 8.956722 4.461376 6.108596 26 C 5.260835 2.372492 3.623977 2.357390 3.010436 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588154 4.075574 1.343024 4.033113 4.670861 29 C 7.835311 3.614989 2.350868 4.945754 5.143247 30 C 6.922377 2.342254 3.607692 4.795954 4.705007 31 C 5.602074 1.352690 4.066142 3.684555 3.675216 32 H 7.998600 6.913361 6.802482 4.783936 3.123112 33 H 6.772253 3.405415 5.056420 4.298912 2.134920 34 H 4.097114 4.775387 5.736800 0.977293 3.239766 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447739 7.244370 10.599566 6.036987 6.843341 37 H 4.419134 8.734520 11.356830 6.573372 7.301532 38 H 6.765951 10.809640 12.669886 7.977486 8.806309 39 H 7.118200 9.739971 9.730029 5.786163 7.456060 40 H 4.921983 7.361019 7.945234 3.610269 5.606732 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869011 4.502745 2.595523 5.990102 6.112203 43 H 7.364060 2.554662 4.507654 5.765366 5.435051 44 H 4.146958 2.310669 6.149661 3.359328 2.072149 45 H 3.494191 3.840466 6.765644 2.719345 2.043444 46 H 4.204443 4.648764 5.471436 2.622217 5.176637 47 H 3.462229 4.386562 6.570009 3.939972 5.954552 48 H 4.608818 3.468104 4.877588 3.358019 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441938 6.430433 0.000000 9 N 9.175983 11.265165 7.627345 0.000000 10 C 1.320821 1.357195 5.735700 9.952193 0.000000 11 C 2.201448 1.321481 5.662883 11.335452 2.085588 12 C 2.431633 3.599816 3.369515 10.035489 3.470106 13 C 3.293717 4.408993 2.965450 10.001891 4.286420 14 C 4.606332 5.891126 2.475607 10.044321 5.723870 15 C 5.734078 6.925267 3.169198 10.357346 6.776705 16 C 4.710666 6.426783 1.304369 8.888139 5.981737 17 C 6.028742 8.035908 2.305422 7.756032 7.344524 18 C 5.241274 7.365346 1.377538 6.858448 6.547144 19 C 8.243374 10.390217 6.482230 1.162473 9.104465 20 C 5.629712 7.866674 2.461138 5.389761 6.853432 21 C 6.546862 8.798558 3.730688 4.829849 7.727156 22 C 7.270023 9.520770 4.875023 3.508328 8.343040 23 C 7.189865 9.400999 5.085714 2.591209 8.169756 24 C 6.362984 8.532303 4.248309 3.508925 7.344356 25 C 5.530326 7.726320 2.867732 4.831033 6.645028 26 C 4.018425 4.363596 4.421631 11.335524 4.647811 27 C 4.390764 4.473062 5.177743 11.501339 4.770334 28 C 5.474875 5.047112 6.527005 12.814543 5.615807 29 C 6.166537 5.501615 7.202098 13.905513 6.288501 30 C 5.908082 5.408629 6.683597 13.778471 6.195525 31 C 4.902796 4.859099 5.358745 12.559739 5.424625 32 H 2.100201 2.150279 6.356470 9.657207 1.081898 33 H 3.230222 2.148906 6.155650 12.278835 3.145697 34 H 3.253202 5.037122 1.906144 8.155996 4.393931 35 H 5.082948 6.123602 3.320578 10.941044 6.138346 36 H 6.898646 8.925611 3.349417 7.712831 8.198735 37 H 6.919024 9.124593 4.072019 5.633687 8.123718 38 H 8.103372 10.335019 5.833625 3.490891 9.145167 39 H 6.619306 8.676047 4.888204 3.492345 7.480023 40 H 5.114878 7.205117 2.520739 5.645390 6.206163 41 H 4.182246 4.544539 4.920420 10.692761 4.576316 42 H 7.113816 6.226987 8.275437 14.906968 7.113158 43 H 6.704947 6.078260 7.445182 14.691914 6.964384 44 H 3.259527 3.955649 4.080149 10.965268 4.116267 45 H 2.520530 4.186045 2.760346 9.209027 3.749199 46 H 5.634723 6.959088 2.985596 9.629337 6.662568 47 H 6.634063 7.914748 3.468626 10.539995 7.738550 48 H 6.076989 6.932215 4.175834 11.318499 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379713 1.552343 0.000000 14 C 4.787470 2.541662 1.563891 0.000000 15 C 5.883096 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965563 2.519010 1.503241 2.479220 17 C 7.206924 4.782694 4.811655 3.912249 4.669282 18 C 6.669243 4.379713 4.263929 3.667475 4.342975 19 C 10.374111 8.959118 8.918851 8.913630 9.256482 20 C 7.385875 5.359529 5.276055 4.929758 5.473960 21 C 8.379156 6.405351 6.522896 6.142230 6.763211 22 C 9.258573 7.483821 7.588488 7.339790 7.878756 23 C 9.256342 7.670942 7.620079 7.537318 7.927663 24 C 8.367370 6.824714 6.587906 6.593402 6.867915 25 C 7.389767 5.626411 5.332740 5.231838 5.558189 26 C 3.299675 2.514486 1.523586 2.534743 2.994858 27 C 3.723690 3.582587 2.532686 3.619728 3.661338 28 C 4.385121 4.722756 3.806953 4.766762 4.653960 29 C 4.687403 5.081902 4.350867 5.121834 5.093160 30 C 4.351847 4.392866 3.848358 4.420316 4.634276 31 C 3.660865 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211567 6.628141 7.627441 33 H 1.081163 2.855968 3.585252 4.860599 5.904200 34 H 4.396456 2.661600 1.921874 2.470296 3.062321 35 H 4.899381 2.735876 2.167493 1.093495 2.153895 36 H 8.125460 5.740530 5.870941 4.948539 5.668874 37 H 8.624991 6.561814 6.816886 6.309140 7.040347 38 H 10.098295 8.346847 8.551354 8.271069 8.857044 39 H 8.614438 7.279893 6.928122 7.069156 7.210640 40 H 6.836592 5.136287 4.614058 4.607214 4.787266 41 H 4.017965 3.823911 2.724596 3.859939 3.813280 42 H 5.519589 6.129901 5.434732 6.172666 6.057263 43 H 4.997301 5.073673 4.697669 5.095514 5.347454 44 H 2.719169 1.091206 2.188448 2.810283 4.221223 45 H 3.299678 1.091393 2.176355 2.732478 4.175698 46 H 6.068385 4.220115 2.782950 2.168384 1.092501 47 H 6.834456 4.707091 3.511156 2.170166 1.092915 48 H 5.862924 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451183 2.423804 25 C 4.158038 3.762391 2.485247 3.716610 1.401804 26 C 3.860727 6.240639 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544863 10.512411 7.360063 28 C 6.122625 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983916 8.545679 12.898014 9.538873 30 C 5.869155 8.214593 7.958940 12.719733 9.088215 31 C 4.527863 6.852913 6.606901 11.480080 7.760468 32 H 6.767799 7.946078 7.060188 8.903314 7.156326 33 H 5.721310 7.616532 7.214026 11.287434 8.078928 34 H 2.423585 4.171094 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825951 2.737578 2.728297 4.581547 2.162637 38 H 6.862969 5.066164 4.646267 2.673935 3.406736 39 H 6.183319 5.881613 4.632053 2.674487 3.407296 40 H 3.779750 4.033559 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050812 9.622254 13.915461 10.609269 43 H 6.515007 8.776604 8.662073 13.615029 9.866120 44 H 3.376885 5.133321 5.001526 9.872622 6.121884 45 H 2.554100 3.920886 3.531992 8.118964 4.475605 46 H 2.763860 4.791775 4.182565 8.565570 5.078201 47 H 2.689351 4.480401 4.393028 9.430166 5.579017 48 H 3.434340 5.703703 5.399249 10.233846 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030061 9.070269 9.022088 7.912745 6.702722 27 C 8.693434 9.600052 9.352072 8.129125 7.045203 28 C 10.076195 10.982964 10.710594 9.465825 8.406493 29 C 10.839136 11.845554 11.699428 10.509318 9.368637 30 C 10.323088 11.429524 11.446310 10.350870 9.121083 31 C 8.969723 10.100062 10.178342 9.135317 7.873666 32 H 7.939405 8.388150 8.110526 7.338938 6.830621 33 H 9.098648 10.063160 10.119264 9.214160 8.156389 34 H 5.101231 5.995534 5.840262 4.722339 3.528220 35 H 6.800796 8.069984 8.397441 7.540839 6.166303 36 H 2.928291 4.248912 5.272146 5.287043 4.290774 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244306 9.036272 8.657042 7.382027 6.399430 42 H 11.916429 12.911799 12.736759 11.526073 10.407389 43 H 11.054636 12.213274 12.313021 11.263434 10.001011 44 H 7.088723 8.245810 8.555166 7.777007 6.541155 45 H 5.419268 6.517975 6.812321 6.091309 4.901651 46 H 6.433285 7.420272 7.299583 6.144519 4.914681 47 H 6.774049 7.930384 8.086419 7.124061 5.812622 48 H 7.826013 8.928281 8.927716 7.816124 6.534656 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617323 5.600747 6.418605 7.181795 7.195471 33 H 3.147766 3.670804 4.079402 4.070074 3.593722 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210505 37 H 8.335501 9.140108 10.509898 11.159219 10.518717 38 H 10.049690 10.625041 12.010163 12.843374 12.381236 39 H 8.134242 8.165519 9.447829 10.583790 10.567403 40 H 5.881462 6.107333 7.446165 8.457378 8.301844 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741539 3.991174 4.929690 4.985965 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431416 46 H 3.321363 3.651472 4.732550 5.438110 5.221121 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187452 3.923814 4.232233 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462600 0.000000 33 H 3.094504 4.161867 0.000000 34 H 4.431180 5.025300 4.971943 0.000000 35 H 2.829409 7.117598 4.766683 3.474742 0.000000 36 H 7.850813 8.751249 8.539605 5.213685 5.205115 37 H 9.141935 8.402606 9.278430 5.631293 6.814875 38 H 11.035713 9.148391 10.906019 7.020175 8.938937 39 H 9.429349 7.385133 9.487145 5.010258 8.078595 40 H 7.113841 6.458663 7.565408 2.740189 5.624264 41 H 3.368889 5.262736 4.234552 3.170632 4.520337 42 H 3.389604 7.961781 4.837052 6.929716 6.060441 43 H 2.135748 7.984906 4.096725 6.552637 4.572602 44 H 2.806355 5.153963 2.677133 3.641734 2.557118 45 H 4.104362 4.598879 3.786526 2.554963 3.024754 46 H 4.246109 7.405607 6.244728 2.639687 3.062175 47 H 4.424435 8.587070 6.821990 3.871228 2.512316 48 H 3.062599 7.870497 5.725132 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707959 2.456687 0.000000 39 H 6.301622 4.959074 4.305455 0.000000 40 H 4.763434 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801841 10.083028 7.316483 5.416419 42 H 11.087518 12.242350 13.914922 11.559029 9.475973 43 H 9.723342 11.167072 13.133757 11.532187 9.223508 44 H 6.023998 7.103770 9.055171 8.290372 6.096544 45 H 4.826040 5.525871 7.338686 6.660659 4.587073 46 H 5.803181 6.868339 8.444965 6.372336 4.036996 47 H 5.371102 6.958226 8.858567 7.544043 5.157573 48 H 6.700431 8.105757 9.917397 8.081617 5.697167 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985939 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490526 6.393286 6.056406 4.762143 4.403925 47 H 4.891524 6.870333 5.982148 4.904017 4.822613 48 H 3.550592 5.129141 4.542107 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615771249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000024 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1107 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000599 0.000000168 2 9 0.000000270 0.000001080 0.000000654 3 9 -0.000000339 0.000000513 -0.000000018 4 8 -0.000000144 0.000000008 -0.000000091 5 7 0.000000559 -0.000000020 0.000000330 6 7 0.000000790 -0.000000668 0.000000340 7 7 0.000000710 -0.000000458 0.000000556 8 7 -0.000000262 0.000000033 -0.000000157 9 7 -0.000000452 -0.000002018 -0.000001107 10 6 0.000000830 -0.000000621 0.000000318 11 6 0.000000995 0.000000060 0.000000513 12 6 0.000000341 0.000000086 0.000000416 13 6 0.000000063 0.000000274 0.000000161 14 6 -0.000000149 0.000000680 0.000000159 15 6 -0.000000502 0.000000746 -0.000000098 16 6 -0.000000026 0.000000363 -0.000000032 17 6 -0.000000055 0.000000131 0.000000017 18 6 -0.000000193 -0.000000138 -0.000000093 19 6 -0.000000408 -0.000001720 -0.000000964 20 6 -0.000000231 -0.000000524 -0.000000313 21 6 -0.000000080 -0.000000739 -0.000000322 22 6 -0.000000066 -0.000001129 -0.000000576 23 6 -0.000000401 -0.000001265 -0.000000760 24 6 -0.000000464 -0.000001147 -0.000000711 25 6 -0.000000308 -0.000000796 -0.000000543 26 6 0.000000010 0.000000575 0.000000281 27 6 -0.000000101 0.000000430 0.000000012 28 6 -0.000000130 0.000000621 0.000000130 29 6 -0.000000043 0.000000998 0.000000380 30 6 0.000000166 0.000001127 0.000000469 31 6 0.000000173 0.000000915 0.000000448 32 1 0.000000855 -0.000001015 0.000000259 33 1 0.000000824 0.000000200 0.000000742 34 1 -0.000000139 -0.000000105 -0.000000170 35 1 -0.000000021 0.000000849 0.000000324 36 1 0.000000006 0.000000115 0.000000030 37 1 0.000000037 -0.000000542 -0.000000198 38 1 -0.000000061 -0.000001239 -0.000000550 39 1 -0.000000597 -0.000001287 -0.000000910 40 1 -0.000000492 -0.000000593 -0.000000607 41 1 -0.000000232 0.000000151 -0.000000129 42 1 -0.000000037 0.000001137 0.000000420 43 1 0.000000251 0.000001389 0.000000729 44 1 0.000000557 0.000000436 0.000000547 45 1 0.000000444 0.000000023 0.000000392 46 1 -0.000000679 0.000000531 -0.000000298 47 1 -0.000000672 0.000000971 -0.000000118 48 1 -0.000000555 0.000000985 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000041 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= -2.14D-11 DEPred=-1.24D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.61820974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-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 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.717917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976550 6.695304 2 9 0 -1.994932 10.815063 2.800228 3 9 0 2.386828 9.360410 -0.036205 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111858 11.203956 5.090588 6 7 0 2.122272 10.931487 5.941106 7 7 0 2.691556 12.622698 4.553001 8 7 0 -0.489684 7.380875 6.490439 9 7 0 3.765477 4.212462 11.970507 10 6 0 3.042661 11.807037 5.579353 11 6 0 1.468292 12.209233 4.271960 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352873 8.342777 4.378976 15 6 0 -1.366032 7.118858 3.456108 16 6 0 -1.475979 7.894150 5.808420 17 6 0 -2.183958 7.277345 8.050467 18 6 0 -0.864673 7.031822 7.769171 19 6 0 2.980413 4.692539 11.260195 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115366 6.360403 10.059265 22 6 0 0.815475 5.786775 10.908721 23 6 0 2.015185 5.282242 10.387342 24 6 0 2.268707 5.360257 9.011656 25 6 0 1.328085 5.933248 8.170916 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289560 1.978183 28 6 0 1.299774 9.720093 0.665689 29 6 0 0.335906 10.505878 0.054370 30 6 0 -0.782583 10.869138 0.796871 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999942 11.861961 6.080452 33 1 0 0.813882 12.605662 3.508085 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211523 8.977193 4.142401 36 1 0 -2.733955 7.069978 8.957255 37 1 0 -1.029252 6.767110 10.479603 38 1 0 0.623763 5.734282 11.974970 39 1 0 3.197106 4.969626 8.608941 40 1 0 1.518951 5.987360 7.104987 41 1 0 1.958263 8.675603 2.423279 42 1 0 0.459448 10.823635 -0.974776 43 1 0 -1.569419 11.481995 0.371147 44 1 0 -0.941494 11.084445 4.839074 45 1 0 -0.251445 10.109595 6.148627 46 1 0 -0.485082 6.498887 3.638100 47 1 0 -2.260439 6.516991 3.635707 48 1 0 -1.365579 7.427192 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441305 3.879321 5.595374 2.844139 0.000000 6 N 5.930895 5.179772 6.185993 3.081552 1.348539 7 N 7.626723 5.320050 5.638812 4.495310 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374982 9 N 9.342828 12.683480 13.136330 9.004440 10.161495 10 C 7.211361 5.838227 6.160406 4.060328 2.081009 11 C 6.590727 4.012933 5.245930 3.808229 1.344537 12 C 4.083917 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919591 18 C 2.540648 6.346715 8.770317 4.068561 5.337433 19 C 8.183196 11.567644 12.237239 7.970466 9.162647 20 C 3.979691 7.629874 9.467412 4.744954 6.048056 21 C 4.695276 8.721834 10.824949 6.069141 7.046548 22 C 6.069271 9.946342 11.620302 6.955151 7.955147 23 C 6.759253 10.210653 11.199102 6.757364 7.996143 24 C 6.292592 9.301363 9.893380 5.599378 7.131753 25 C 4.977813 7.982408 8.956741 4.461397 6.108645 26 C 5.260832 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998602 6.913348 6.802454 4.783940 3.123112 33 H 6.772227 3.405399 5.056463 4.298939 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244363 10.599567 6.036984 6.843330 37 H 4.419137 8.734486 11.356805 6.573342 7.301468 38 H 6.765954 10.809616 12.669867 7.977464 8.806265 39 H 7.118197 9.739996 9.730061 5.786195 7.456134 40 H 4.921978 7.361048 7.945269 3.610315 5.606818 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595522 5.990102 6.112195 43 H 7.364055 2.554662 4.507654 5.765365 5.435041 44 H 4.146935 2.310669 6.149664 3.359328 2.072148 45 H 3.494180 3.840469 6.765642 2.719343 2.043445 46 H 4.204450 4.648769 5.471443 2.622217 5.176641 47 H 3.462242 4.386564 6.570012 3.939971 5.954553 48 H 4.608825 3.468110 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441951 6.430448 0.000000 9 N 9.176007 11.265202 7.627345 0.000000 10 C 1.320821 1.357195 5.735717 9.952230 0.000000 11 C 2.201448 1.321481 5.662894 11.335477 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293712 4.409000 2.965450 10.001892 4.286420 14 C 4.606332 5.891130 2.475606 10.044320 5.723873 15 C 5.734074 6.925276 3.169195 10.357341 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028746 8.035901 2.305422 7.756030 7.344526 18 C 5.241283 7.365352 1.377538 6.858447 6.547155 19 C 8.243396 10.390251 6.482229 1.162473 9.104500 20 C 5.629725 7.866688 2.461138 5.389760 6.853450 21 C 6.546836 8.798528 3.730684 4.829848 7.727132 22 C 7.270005 9.520751 4.875019 3.508327 8.343025 23 C 7.189885 9.401027 5.085714 2.591209 8.169786 24 C 6.363043 8.532377 4.248312 3.508925 7.344432 25 C 5.530386 7.726390 2.867736 4.831033 6.645101 26 C 4.018410 4.363598 4.421631 11.335526 4.647801 27 C 4.390743 4.473070 5.177745 11.501342 4.770322 28 C 5.474851 5.047115 6.527006 12.814547 5.615789 29 C 6.166515 5.501608 7.202099 13.905516 6.288480 30 C 5.908064 5.408616 6.683597 13.778473 6.195505 31 C 4.902781 4.859089 5.358745 12.559741 5.424610 32 H 2.100201 2.150279 6.356490 9.657254 1.081898 33 H 3.230222 2.148906 6.155657 12.278856 3.145697 34 H 3.253206 5.037144 1.906146 8.155997 4.393945 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898649 8.925600 3.349417 7.712827 8.198734 37 H 6.918966 9.124523 4.072011 5.633688 8.123656 38 H 8.103332 10.334973 5.833620 3.490891 9.145126 39 H 6.619395 8.676159 4.888209 3.492344 7.480136 40 H 5.114978 7.205231 2.520747 5.645390 6.206278 41 H 4.182226 4.544557 4.920422 10.692765 4.576309 42 H 7.113792 6.226979 8.275438 14.906971 7.113135 43 H 6.704930 6.078241 7.445182 14.691915 6.964363 44 H 3.259530 3.955644 4.080143 10.965266 4.116266 45 H 2.520537 4.186044 2.760345 9.209024 3.749202 46 H 5.634720 6.959104 2.985592 9.629330 6.662574 47 H 6.634062 7.914754 3.468624 10.539990 7.738554 48 H 6.076980 6.932220 4.175831 11.318492 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206911 4.782680 4.811650 3.912250 4.669288 18 C 6.669243 4.379705 4.263926 3.667474 4.342976 19 C 10.374133 8.959118 8.918852 8.913629 9.256477 20 C 7.385882 5.359524 5.276054 4.929758 5.473959 21 C 8.379122 6.405317 6.522878 6.142224 6.763217 22 C 9.258549 7.483794 7.588473 7.339786 7.878759 23 C 9.256359 7.670941 7.620079 7.537317 7.927659 24 C 8.367428 6.824739 6.587922 6.593405 6.867905 25 C 7.389824 5.626439 5.332758 5.231842 5.558178 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619728 3.661340 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081902 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396476 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125443 5.740515 5.870936 4.948540 5.668882 37 H 8.624921 6.561755 6.816853 6.309129 7.040357 38 H 10.098247 8.346806 8.551330 8.271062 8.857051 39 H 8.614529 7.279938 6.928151 7.069162 7.210624 40 H 6.836689 5.136344 4.614097 4.607222 4.787246 41 H 4.017989 3.823911 2.724596 3.859940 3.813282 42 H 5.519592 6.129900 5.434732 6.172667 6.057267 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281205 6.755866 27 C 4.868284 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527862 6.852908 6.606898 11.480080 7.760467 32 H 6.767808 7.946086 7.060205 8.903358 7.156350 33 H 5.721307 7.616511 7.214021 11.287452 8.078929 34 H 2.423585 4.171093 3.155875 7.093497 3.768811 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779753 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893312 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515006 8.776599 8.662070 13.615030 9.866118 44 H 3.376875 5.133300 5.001512 9.872619 6.121873 45 H 2.554099 3.920872 3.531982 8.118961 4.475597 46 H 2.763860 4.791781 4.182565 8.565563 5.078199 47 H 2.689353 4.480412 4.393032 9.430162 5.579019 48 H 3.434340 5.703708 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070255 9.022088 7.912762 6.702740 27 C 8.693419 9.600040 9.352074 8.129143 7.045222 28 C 10.076180 10.982952 10.710596 9.465842 8.406511 29 C 10.839121 11.845542 11.699430 10.509334 9.368654 30 C 10.323072 11.429510 11.446311 10.350885 9.121100 31 C 8.969706 10.100048 10.178342 9.135333 7.873682 32 H 7.939386 8.388140 8.110564 7.339024 6.830702 33 H 9.098611 10.063132 10.119277 9.214212 8.156439 34 H 5.101216 5.995522 5.840263 4.722355 3.528241 35 H 6.800790 8.069979 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657045 7.382046 6.399450 42 H 11.916414 12.911786 12.736761 11.526090 10.407406 43 H 11.054619 12.213260 12.313021 11.263449 10.001026 44 H 7.088685 8.245778 8.555161 7.777027 6.541176 45 H 5.419229 6.517943 6.812316 6.091331 4.901677 46 H 6.433291 7.420275 7.299577 6.144504 4.914666 47 H 6.774065 7.930396 8.086416 7.124045 5.812605 48 H 7.826017 8.928282 8.927711 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600728 6.418579 7.181767 7.195447 33 H 3.147787 3.670841 4.079438 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294823 8.306288 9.593964 10.024511 9.210501 37 H 8.335469 9.140079 10.509870 11.159190 10.518686 38 H 10.049667 10.625020 12.010142 12.843353 12.381214 39 H 8.134271 8.165550 9.447860 10.583819 10.567431 40 H 5.881498 6.107370 7.446200 8.457411 8.301875 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438117 5.221128 47 H 4.004045 4.723084 5.635245 5.956358 5.402243 48 H 2.662850 3.187452 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025313 4.971965 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850808 8.751255 8.539579 5.213684 5.205115 37 H 9.141903 8.402548 9.278356 5.631267 6.814863 38 H 11.035689 9.148354 10.905969 7.020157 8.938930 39 H 9.429376 7.385261 9.487230 5.010286 8.078603 40 H 7.113872 6.458786 7.565497 2.740235 5.624273 41 H 3.368889 5.262722 4.234593 3.170632 4.520337 42 H 3.389604 7.961750 4.837075 6.929716 6.060440 43 H 2.135748 7.984880 4.096723 6.552637 4.572602 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024761 46 H 4.246115 7.405611 6.244751 2.639683 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870491 5.725148 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801815 10.083009 7.316516 5.416459 42 H 11.087516 12.242321 13.914900 11.559058 9.476005 43 H 9.723337 11.167041 13.133734 11.532214 9.223537 44 H 6.023975 7.103706 9.055125 8.290411 6.096591 45 H 4.826025 5.525806 7.338640 6.660700 4.587128 46 H 5.803188 6.868350 8.444973 6.372315 4.036968 47 H 5.371115 6.958253 8.858587 7.544016 5.157537 48 H 6.700439 8.105763 9.917401 8.081603 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056412 4.762141 4.403924 47 H 4.891526 6.870336 5.982151 4.904012 4.822616 48 H 3.550591 5.129145 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613126830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 0.000000551 0.000000281 2 9 0.000000347 0.000001032 0.000000626 3 9 -0.000000286 0.000000485 -0.000000053 4 8 -0.000000061 -0.000000026 -0.000000101 5 7 0.000000590 -0.000000328 0.000000534 6 7 0.000000516 -0.000000372 0.000000250 7 7 0.000001172 -0.000000456 0.000000593 8 7 -0.000000106 0.000000005 -0.000000140 9 7 -0.000000520 -0.000001989 -0.000001177 10 6 0.000000791 -0.000000637 0.000000251 11 6 0.000000699 -0.000000100 0.000000610 12 6 0.000000515 0.000000235 0.000000356 13 6 0.000000005 0.000000370 0.000000180 14 6 -0.000000138 0.000000537 0.000000089 15 6 -0.000000563 0.000000825 -0.000000092 16 6 -0.000000178 0.000000387 0.000000160 17 6 -0.000000094 0.000000161 0.000000003 18 6 -0.000000137 -0.000000100 -0.000000230 19 6 -0.000000080 -0.000001875 -0.000000651 20 6 -0.000000178 -0.000000556 -0.000000396 21 6 -0.000000140 -0.000000709 -0.000000411 22 6 -0.000000428 -0.000001024 -0.000000471 23 6 -0.000000354 -0.000001302 -0.000000821 24 6 -0.000000401 -0.000001071 -0.000000977 25 6 -0.000000491 -0.000000651 -0.000000607 26 6 0.000000022 0.000000550 0.000000202 27 6 -0.000000133 0.000000409 0.000000078 28 6 -0.000000196 0.000000671 0.000000106 29 6 0.000000008 0.000000964 0.000000356 30 6 0.000000132 0.000001114 0.000000583 31 6 0.000000108 0.000000939 0.000000452 32 1 0.000000859 -0.000001017 0.000000263 33 1 0.000000778 0.000000284 0.000000625 34 1 -0.000000159 -0.000000127 -0.000000116 35 1 -0.000000005 0.000000889 0.000000315 36 1 -0.000000057 0.000000117 -0.000000005 37 1 0.000000053 -0.000000639 -0.000000187 38 1 -0.000000078 -0.000001298 -0.000000488 39 1 -0.000000517 -0.000001272 -0.000000913 40 1 -0.000000432 -0.000000582 -0.000000528 41 1 -0.000000258 0.000000157 -0.000000113 42 1 -0.000000042 0.000001145 0.000000404 43 1 0.000000249 0.000001397 0.000000710 44 1 0.000000570 0.000000432 0.000000617 45 1 0.000000462 0.000000008 0.000000303 46 1 -0.000000650 0.000000535 -0.000000285 47 1 -0.000000651 0.000000968 -0.000000127 48 1 -0.000000553 0.000000963 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000061 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 1.00D-11 DEPred=-1.72D-11 R=-5.82D-01 Trust test=-5.82D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.27123408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 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2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 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0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.379148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976547 6.695308 2 9 0 -1.994934 10.815072 2.800228 3 9 0 2.386810 9.360388 -0.036214 4 8 0 1.081045 8.426432 4.479426 5 7 0 1.111872 11.203950 5.090587 6 7 0 2.122268 10.931484 5.941128 7 7 0 2.691603 12.622652 4.552991 8 7 0 -0.489687 7.380890 6.490445 9 7 0 3.765491 4.212485 11.970507 10 6 0 3.042678 11.807010 5.579369 11 6 0 1.468337 12.209201 4.271940 12 6 0 -0.110361 10.433919 5.116123 13 6 0 -0.055276 9.193685 4.184159 14 6 0 -1.352880 8.342790 4.378982 15 6 0 -1.366049 7.118871 3.456115 16 6 0 -1.475983 7.894161 5.808426 17 6 0 -2.183964 7.277338 8.050468 18 6 0 -0.864676 7.031824 7.769173 19 6 0 2.980423 4.692557 11.260195 20 6 0 0.122897 6.437265 8.679398 21 6 0 -0.115400 6.360333 10.059257 22 6 0 0.815444 5.786710 10.908712 23 6 0 2.015192 5.282255 10.387342 24 6 0 2.268745 5.360343 9.011667 25 6 0 1.328119 5.933328 8.170927 26 6 0 0.068875 9.646685 2.734783 27 6 0 1.185271 9.289552 1.978178 28 6 0 1.299760 9.720079 0.665682 29 6 0 0.335895 10.505867 0.054364 30 6 0 -0.782590 10.869135 0.796867 31 6 0 -0.895176 10.438615 2.108431 32 1 0 3.999952 11.861929 6.080481 33 1 0 0.813946 12.605623 3.508046 34 1 0 0.898234 7.980071 5.329393 35 1 0 -2.211528 8.977211 4.142411 36 1 0 -2.733964 7.069966 8.957253 37 1 0 -1.029316 6.766976 10.479590 38 1 0 0.623706 5.734158 11.974953 39 1 0 3.197173 4.969772 8.608958 40 1 0 1.519011 5.987494 7.105006 41 1 0 1.958249 8.675592 2.423274 42 1 0 0.459434 10.823619 -0.974784 43 1 0 -1.569425 11.481994 0.371143 44 1 0 -0.941482 11.084463 4.839065 45 1 0 -0.251448 10.109610 6.148623 46 1 0 -0.485100 6.498898 3.638101 47 1 0 -2.260457 6.517006 3.635720 48 1 0 -1.365603 7.427204 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916188 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792526 0.000000 5 N 5.441320 3.879332 5.595380 2.844130 0.000000 6 N 5.930895 5.179783 6.186028 3.081559 1.348539 7 N 7.626741 5.320071 5.638800 4.495283 2.190268 8 N 2.553705 5.260901 7.402021 2.757635 4.374973 9 N 9.342831 12.683480 13.136324 9.004437 10.161475 10 C 7.211366 5.838244 6.160430 4.060318 2.081009 11 C 6.590751 4.012951 5.245906 3.808200 1.344537 12 C 4.083936 3.010026 5.825367 2.419676 1.444803 13 C 4.031228 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437432 3.842866 15 C 3.712544 3.806256 5.595061 2.957220 5.049700 16 C 1.734644 4.224960 7.157570 2.930520 4.262275 17 C 1.713058 6.333743 9.519742 4.973232 5.919604 18 C 2.540648 6.346721 8.770316 4.068562 5.337434 19 C 8.183199 11.567645 12.237233 7.970463 9.162630 20 C 3.979691 7.629878 9.467409 4.744954 6.048051 21 C 4.695274 8.721860 10.824967 6.069164 7.046595 22 C 6.069270 9.946364 11.620317 6.955170 7.955183 23 C 6.759255 10.210655 11.199098 6.757362 7.996129 24 C 6.292596 9.301344 9.893354 5.599351 7.131688 25 C 4.977817 7.982388 8.956714 4.461366 6.108577 26 C 5.260837 2.372492 3.623977 2.357390 3.010437 27 C 6.418394 3.621696 2.346591 2.648033 3.654777 28 C 7.588154 4.075574 1.343024 4.033113 4.670863 29 C 7.835312 3.614989 2.350868 4.945754 5.143249 30 C 6.922379 2.342254 3.607692 4.795954 4.705010 31 C 5.602077 1.352690 4.066142 3.684556 3.675219 32 H 7.998601 6.913365 6.802492 4.783935 3.123112 33 H 6.772262 3.405420 5.056405 4.298902 2.134920 34 H 4.097114 4.775387 5.736800 0.977293 3.239763 35 H 2.843511 2.286067 6.225146 3.355290 4.111252 36 H 2.447739 7.244373 10.599566 6.036988 6.843346 37 H 4.419133 8.734535 11.356841 6.573384 7.301560 38 H 6.765951 10.809650 12.669894 7.977495 8.806329 39 H 7.118202 9.739961 9.730015 5.786149 7.456030 40 H 4.921985 7.361007 7.945219 3.610249 5.606698 41 H 6.555323 4.510779 2.588763 2.249296 3.771407 42 H 8.869012 4.502745 2.595523 5.990102 6.112206 43 H 7.364063 2.554662 4.507654 5.765366 5.435054 44 H 4.146967 2.310669 6.149660 3.359328 2.072149 45 H 3.494195 3.840464 6.765645 2.719346 2.043444 46 H 4.204441 4.648762 5.471433 2.622218 5.176636 47 H 3.462224 4.386561 6.570008 3.939972 5.954551 48 H 4.608815 3.468102 4.877588 3.358020 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441935 6.430428 0.000000 9 N 9.175977 11.265154 7.627346 0.000000 10 C 1.320821 1.357194 5.735696 9.952182 0.000000 11 C 2.201448 1.321481 5.662880 11.335445 2.085588 12 C 2.431633 3.599816 3.369516 10.035490 3.470106 13 C 3.293719 4.408991 2.965450 10.001891 4.286420 14 C 4.606332 5.891124 2.475607 10.044321 5.723869 15 C 5.734080 6.925264 3.169199 10.357348 6.776705 16 C 4.710664 6.426781 1.304369 8.888140 5.981735 17 C 6.028742 8.035912 2.305422 7.756033 7.344525 18 C 5.241272 7.365345 1.377538 6.858449 6.547141 19 C 8.243368 10.390207 6.482231 1.162473 9.104455 20 C 5.629708 7.866670 2.461138 5.389762 6.853427 21 C 6.546875 8.798572 3.730690 4.829849 7.727169 22 C 7.270033 9.520781 4.875024 3.508328 8.343050 23 C 7.189859 9.400990 5.085715 2.591209 8.169747 24 C 6.362962 8.532276 4.248308 3.508926 7.344328 25 C 5.530302 7.726293 2.867730 4.831034 6.645000 26 C 4.018430 4.363595 4.421631 11.335524 4.647814 27 C 4.390772 4.473058 5.177743 11.501338 4.770338 28 C 5.474883 5.047110 6.527004 12.814542 5.615813 29 C 6.166545 5.501617 7.202097 13.905512 6.288508 30 C 5.908088 5.408633 6.683597 13.778470 6.195531 31 C 4.902801 4.859102 5.358745 12.559739 5.424630 32 H 2.100200 2.150279 6.356464 9.657193 1.081898 33 H 3.230222 2.148906 6.155648 12.278829 3.145697 34 H 3.253201 5.037115 1.906144 8.155995 4.393926 35 H 5.082947 6.123603 3.320578 10.941044 6.138346 36 H 6.898646 8.925616 3.349417 7.712834 8.198736 37 H 6.919050 9.124624 4.072023 5.633688 8.123746 38 H 8.103391 10.335041 5.833627 3.490892 9.145188 39 H 6.619271 8.676003 4.888202 3.492346 7.479980 40 H 5.114838 7.205073 2.520735 5.645390 6.206118 41 H 4.182254 4.544533 4.920419 10.692759 4.576319 42 H 7.113824 6.226990 8.275437 14.906967 7.113166 43 H 6.704953 6.078266 7.445183 14.691914 6.964391 44 H 3.259526 3.955651 4.080151 10.965270 4.116267 45 H 2.520528 4.186046 2.760346 9.209029 3.749198 46 H 5.634725 6.959083 2.985598 9.629340 6.662567 47 H 6.634064 7.914745 3.468627 10.539997 7.738549 48 H 6.076993 6.932213 4.175835 11.318501 6.976724 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379710 1.552343 0.000000 14 C 4.787469 2.541662 1.563890 0.000000 15 C 5.883092 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965565 2.519010 1.503241 2.479220 17 C 7.206930 4.782699 4.811656 3.912249 4.669280 18 C 6.669244 4.379716 4.263930 3.667475 4.342975 19 C 10.374104 8.959118 8.918851 8.913631 9.256484 20 C 7.385874 5.359532 5.276056 4.929759 5.473960 21 C 8.379171 6.405365 6.522904 6.142232 6.763209 22 C 9.258585 7.483833 7.588494 7.339792 7.878755 23 C 9.256337 7.670943 7.620079 7.537319 7.927665 24 C 8.367348 6.824704 6.587899 6.593400 6.867919 25 C 7.389746 5.626400 5.332732 5.231836 5.558193 26 C 3.299672 2.514487 1.523586 2.534743 2.994857 27 C 3.723684 3.582587 2.532686 3.619727 3.661337 28 C 4.385116 4.722756 3.806953 4.766762 4.653959 29 C 4.687401 5.081902 4.350867 5.121834 5.093158 30 C 4.351848 4.392866 3.848358 4.420316 4.634274 31 C 3.660866 3.108402 2.562017 3.123680 3.613679 32 H 3.130574 4.456891 5.211568 6.628140 7.627441 33 H 1.081163 2.855968 3.585247 4.860598 5.904195 34 H 4.396449 2.661600 1.921874 2.470296 3.062322 35 H 4.899382 2.735875 2.167493 1.093495 2.153895 36 H 8.125467 5.740535 5.870943 4.948539 5.668871 37 H 8.625022 6.561839 6.816900 6.309144 7.040343 38 H 10.098316 8.346865 8.551364 8.271072 8.857041 39 H 8.614402 7.279875 6.928110 7.069153 7.210646 40 H 6.836554 5.136264 4.614042 4.607210 4.787274 41 H 4.017956 3.823911 2.724596 3.859939 3.813280 42 H 5.519587 6.129901 5.434732 6.172666 6.057261 43 H 4.997304 5.073673 4.697669 5.095514 5.347453 44 H 2.719171 1.091206 2.188448 2.810284 4.221224 45 H 3.299679 1.091393 2.176355 2.732477 4.175698 46 H 6.068380 4.220115 2.782949 2.168384 1.092501 47 H 6.834454 4.707091 3.511155 2.170166 1.092915 48 H 5.862921 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735090 6.607143 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719468 3.025738 2.501359 3.715892 1.402396 22 C 5.975358 4.403179 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942206 3.762442 2.451184 2.423804 25 C 4.158037 3.762393 2.485247 3.716611 1.401804 26 C 3.860727 6.240641 5.749270 10.281204 6.755867 27 C 4.868284 7.230038 6.544864 10.512410 7.360062 28 C 6.122625 8.522815 7.897537 11.846700 8.739652 29 C 6.573671 8.983917 8.545679 12.898014 9.538873 30 C 5.869155 8.214595 7.958941 12.719733 9.088216 31 C 4.527863 6.852915 6.606902 11.480080 7.760469 32 H 6.767796 7.946077 7.060184 8.903301 7.156319 33 H 5.721311 7.616540 7.214029 11.287429 8.078928 34 H 2.423584 4.171094 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796809 5.699571 36 H 3.489545 1.080631 2.215225 6.603774 2.939246 37 H 4.825954 2.737575 2.728298 4.581547 2.162637 38 H 6.862971 5.066162 4.646268 2.673936 3.406737 39 H 6.183318 5.881616 4.632053 2.674488 3.407296 40 H 3.779748 4.033562 2.685835 4.591098 2.151776 41 H 4.885063 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050813 9.622254 13.915460 10.609269 43 H 6.515007 8.776606 8.662075 13.615029 9.866121 44 H 3.376889 5.133329 5.001531 9.872624 6.121888 45 H 2.554101 3.920891 3.531996 8.118966 4.475609 46 H 2.763860 4.791773 4.182565 8.565573 5.078202 47 H 2.689351 4.480397 4.393026 9.430168 5.579016 48 H 3.434340 5.703701 5.399249 10.233849 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427479 1.401025 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030068 9.070275 9.022087 7.912738 6.702714 27 C 8.693440 9.600057 9.352071 8.129118 7.045195 28 C 10.076200 10.982969 10.710593 9.465817 8.406485 29 C 10.839142 11.845560 11.699427 10.509310 9.368630 30 C 10.323095 11.429530 11.446310 10.350863 9.121077 31 C 8.969730 10.100069 10.178343 9.135311 7.873659 32 H 7.939416 8.388158 8.110514 7.338906 6.830590 33 H 9.098664 10.063172 10.119260 9.214140 8.156369 34 H 5.101237 5.995539 5.840262 4.722332 3.528211 35 H 6.800799 8.069986 8.397441 7.540837 6.166301 36 H 2.928288 4.248910 5.272148 5.287047 4.290778 37 H 1.085026 2.132653 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244312 9.036277 8.657041 7.382019 6.399421 42 H 11.916435 12.911804 12.736758 11.526066 10.407382 43 H 11.054644 12.213280 12.313021 11.263428 10.001004 44 H 7.088739 8.245823 8.555169 7.776999 6.541146 45 H 5.419284 6.517988 6.812323 6.091299 4.901640 46 H 6.433283 7.420270 7.299585 6.144524 4.914687 47 H 6.774042 7.930379 8.086420 7.124068 5.812629 48 H 7.826012 8.928280 8.927718 7.816127 6.534660 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617327 5.600753 6.418614 7.181804 7.195479 33 H 3.147758 3.670791 4.079388 4.070065 3.593718 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039765 4.996863 5.053542 4.100476 36 H 7.294828 8.306289 9.593965 10.024514 9.210507 37 H 8.335514 9.140119 10.509910 11.159232 10.518731 38 H 10.049699 10.625050 12.010172 12.843383 12.381246 39 H 8.134230 8.165505 9.447816 10.583777 10.567391 40 H 5.881447 6.107317 7.446150 8.457364 8.301831 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741539 3.991173 4.929689 4.985964 4.051046 45 H 3.459944 4.486565 5.711446 6.135307 5.431416 46 H 3.321361 3.651470 4.732547 5.438107 5.221119 47 H 4.004043 4.723081 5.635241 5.956355 5.402240 48 H 2.662848 3.187452 3.923813 4.232232 3.844711 31 32 33 34 35 31 C 0.000000 32 H 6.462606 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025297 4.971935 0.000000 35 H 2.829410 7.117597 4.766685 3.474742 0.000000 36 H 7.850815 8.751248 8.539615 5.213685 5.205115 37 H 9.141949 8.402633 9.278461 5.631303 6.814881 38 H 11.035723 9.148411 10.906042 7.020182 8.938940 39 H 9.429338 7.385085 9.487112 5.010246 8.078592 40 H 7.113827 6.458615 7.565373 2.740169 5.624259 41 H 3.368889 5.262742 4.234537 3.170632 4.520337 42 H 3.389604 7.961791 4.837043 6.929716 6.060441 43 H 2.135748 7.984914 4.096725 6.552637 4.572603 44 H 2.806355 5.153963 2.677138 3.641734 2.557119 45 H 4.104361 4.598877 3.786528 2.554964 3.024752 46 H 4.246107 7.405607 6.244720 2.639689 3.062175 47 H 4.424434 8.587070 6.821987 3.871229 2.512317 48 H 3.062597 7.870500 5.725125 3.737178 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707955 2.456686 0.000000 39 H 6.301627 4.959074 4.305455 0.000000 40 H 4.763440 4.299929 4.958038 2.472621 0.000000 41 H 8.202913 8.801851 10.083036 7.316469 5.416402 42 H 11.087518 12.242362 13.914931 11.559016 9.475960 43 H 9.723344 11.167086 13.133768 11.532176 9.223496 44 H 6.024006 7.103797 9.055191 8.290356 6.096524 45 H 4.826046 5.525898 7.338705 6.660643 4.587051 46 H 5.803179 6.868334 8.444962 6.372345 4.037007 47 H 5.371097 6.958215 8.858559 7.544054 5.157587 48 H 6.700429 8.105755 9.917396 8.081622 5.697173 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477404 5.985938 4.529313 0.000000 45 H 4.562608 7.194310 6.082744 1.772407 0.000000 46 H 3.490524 6.393283 6.056403 4.762144 4.403925 47 H 4.891523 6.870332 5.982147 4.904019 4.822613 48 H 3.550593 5.129140 4.542105 4.412099 4.736097 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615998029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000041 -0.000011 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1395 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000074 0.000000625 0.000000111 2 9 0.000000263 0.000001089 0.000000657 3 9 -0.000000344 0.000000519 -0.000000017 4 8 -0.000000176 0.000000025 -0.000000087 5 7 0.000000600 0.000000188 0.000000186 6 7 0.000000897 -0.000000786 0.000000411 7 7 0.000000481 -0.000000449 0.000000481 8 7 -0.000000282 0.000000028 -0.000000109 9 7 -0.000000404 -0.000002044 -0.000001061 10 6 0.000000851 -0.000000682 0.000000410 11 6 0.000001022 0.000000102 0.000000457 12 6 0.000000279 0.000000045 0.000000435 13 6 0.000000093 0.000000248 0.000000139 14 6 -0.000000147 0.000000726 0.000000175 15 6 -0.000000487 0.000000717 -0.000000103 16 6 -0.000000030 0.000000369 -0.000000102 17 6 -0.000000001 0.000000123 -0.000000010 18 6 -0.000000173 -0.000000183 -0.000000017 19 6 -0.000000581 -0.000001628 -0.000001126 20 6 -0.000000247 -0.000000510 -0.000000293 21 6 -0.000000044 -0.000000748 -0.000000354 22 6 0.000000066 -0.000001173 -0.000000600 23 6 -0.000000421 -0.000001250 -0.000000749 24 6 -0.000000477 -0.000001175 -0.000000613 25 6 -0.000000289 -0.000000829 -0.000000490 26 6 0.000000007 0.000000592 0.000000278 27 6 -0.000000128 0.000000447 0.000000024 28 6 -0.000000101 0.000000593 0.000000158 29 6 -0.000000062 0.000001014 0.000000376 30 6 0.000000163 0.000001134 0.000000448 31 6 0.000000217 0.000000876 0.000000478 32 1 0.000000889 -0.000001015 0.000000280 33 1 0.000000862 0.000000156 0.000000812 34 1 -0.000000134 -0.000000095 -0.000000194 35 1 -0.000000025 0.000000834 0.000000327 36 1 0.000000016 0.000000112 0.000000055 37 1 0.000000031 -0.000000515 -0.000000195 38 1 -0.000000049 -0.000001223 -0.000000572 39 1 -0.000000626 -0.000001291 -0.000000901 40 1 -0.000000506 -0.000000602 -0.000000624 41 1 -0.000000232 0.000000154 -0.000000138 42 1 -0.000000034 0.000001138 0.000000415 43 1 0.000000248 0.000001390 0.000000731 44 1 0.000000565 0.000000430 0.000000533 45 1 0.000000446 0.000000032 0.000000412 46 1 -0.000000689 0.000000530 -0.000000302 47 1 -0.000000678 0.000000971 -0.000000116 48 1 -0.000000556 0.000000991 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000074 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= -2.55D-11 DEPred=-3.38D-11 R= 7.54D-01 Trust test= 7.54D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.11416041D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44379 0.55621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 -0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 -0.00000 0.00000 -0.00000 2.46490 R14 2.60317 0.00000 -0.00000 0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 -0.00000 0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 -0.00000 0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 0.00000 -0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 -0.00000 0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 -0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 -0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 -0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 -0.00000 0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 -0.00000 0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 0.00000 2.12159 A11 2.15155 0.00000 -0.00000 0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 -0.00000 0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 -0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90311 -0.00000 -0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 -0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 -0.00000 0.00000 2.14394 A41 2.15642 0.00000 -0.00000 0.00000 -0.00000 2.15642 A42 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A44 2.24916 -0.00000 -0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 -0.00000 0.00000 -0.00000 2.20472 A48 2.11497 0.00000 -0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 -0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 -0.00000 0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 -0.00000 0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A54 2.09003 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.641759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976549 6.695306 2 9 0 -1.994933 10.815067 2.800228 3 9 0 2.386820 9.360400 -0.036209 4 8 0 1.081049 8.426430 4.479427 5 7 0 1.111864 11.203954 5.090587 6 7 0 2.122271 10.931486 5.941114 7 7 0 2.691576 12.622679 4.552995 8 7 0 -0.489685 7.380882 6.490441 9 7 0 3.765482 4.212471 11.970507 10 6 0 3.042669 11.807026 5.579359 11 6 0 1.468311 12.209220 4.271951 12 6 0 -0.110364 10.433913 5.116125 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352876 8.342783 4.378979 15 6 0 -1.366039 7.118864 3.456111 16 6 0 -1.475981 7.894155 5.808423 17 6 0 -2.183961 7.277342 8.050467 18 6 0 -0.864674 7.031823 7.769172 19 6 0 2.980417 4.692546 11.260195 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115381 6.360372 10.059262 22 6 0 0.815461 5.786745 10.908717 23 6 0 2.015188 5.282247 10.387342 24 6 0 2.268724 5.360295 9.011661 25 6 0 1.328100 5.933284 8.170921 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505873 0.054367 30 6 0 -0.782586 10.869136 0.796870 31 6 0 -0.895173 10.438614 2.108433 32 1 0 3.999947 11.861948 6.080463 33 1 0 0.813909 12.605645 3.508068 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211525 8.977201 4.142406 36 1 0 -2.733959 7.069973 8.957254 37 1 0 -1.029281 6.767050 10.479597 38 1 0 0.623737 5.734226 11.974963 39 1 0 3.197135 4.969691 8.608949 40 1 0 1.518978 5.987420 7.104995 41 1 0 1.958257 8.675598 2.423277 42 1 0 0.459442 10.823628 -0.974780 43 1 0 -1.569422 11.481994 0.371145 44 1 0 -0.941489 11.084453 4.839070 45 1 0 -0.251446 10.109602 6.148625 46 1 0 -0.485090 6.498892 3.638101 47 1 0 -2.260446 6.516998 3.635713 48 1 0 -1.365590 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441312 3.879325 5.595377 2.844135 0.000000 6 N 5.930896 5.179777 6.186008 3.081555 1.348539 7 N 7.626731 5.320058 5.638806 4.495299 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374979 9 N 9.342829 12.683480 13.136328 9.004439 10.161487 10 C 7.211364 5.838234 6.160416 4.060324 2.081009 11 C 6.590737 4.012940 5.245920 3.808217 1.344537 12 C 4.083926 3.010026 5.825367 2.419677 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712550 3.806259 5.595064 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519743 4.973230 5.919597 18 C 2.540648 6.346717 8.770317 4.068561 5.337434 19 C 8.183197 11.567645 12.237237 7.970465 9.162641 20 C 3.979691 7.629876 9.467411 4.744955 6.048055 21 C 4.695275 8.721845 10.824958 6.069152 7.046570 22 C 6.069271 9.946352 11.620309 6.955160 7.955164 23 C 6.759254 10.210654 11.199101 6.757364 7.996138 24 C 6.292594 9.301355 9.893368 5.599366 7.131725 25 C 4.977815 7.982399 8.956729 4.461384 6.108615 26 C 5.260834 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602072 1.352690 4.066142 3.684555 3.675213 32 H 7.998602 6.913355 6.802470 4.783938 3.123112 33 H 6.772243 3.405407 5.056438 4.298923 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239771 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599567 6.036986 6.843338 37 H 4.419135 8.734508 11.356821 6.573361 7.301510 38 H 6.765952 10.809631 12.669880 7.977478 8.806295 39 H 7.118199 9.739981 9.730041 5.786175 7.456089 40 H 4.921981 7.361030 7.945247 3.610286 5.606765 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112199 43 H 7.364058 2.554662 4.507654 5.765366 5.435046 44 H 4.146949 2.310669 6.149662 3.359328 2.072148 45 H 3.494187 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648766 5.471439 2.622217 5.176639 47 H 3.462234 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468106 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430440 0.000000 9 N 9.175995 11.265183 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952211 0.000000 11 C 2.201448 1.321481 5.662888 11.335464 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293715 4.408996 2.965450 10.001892 4.286420 14 C 4.606332 5.891127 2.475607 10.044320 5.723871 15 C 5.734077 6.925271 3.169197 10.357344 6.776706 16 C 4.710669 6.426785 1.304369 8.888139 5.981741 17 C 6.028745 8.035906 2.305422 7.756031 7.344526 18 C 5.241279 7.365350 1.377538 6.858448 6.547150 19 C 8.243385 10.390234 6.482230 1.162473 9.104482 20 C 5.629719 7.866681 2.461138 5.389761 6.853442 21 C 6.546855 8.798549 3.730687 4.829849 7.727150 22 C 7.270020 9.520766 4.875022 3.508328 8.343039 23 C 7.189875 9.401012 5.085714 2.591209 8.169771 24 C 6.363008 8.532334 4.248310 3.508925 7.344387 25 C 5.530350 7.726348 2.867734 4.831033 6.645057 26 C 4.018418 4.363596 4.421631 11.335525 4.647806 27 C 4.390755 4.473065 5.177744 11.501341 4.770329 28 C 5.474865 5.047113 6.527005 12.814545 5.615799 29 C 6.166527 5.501611 7.202098 13.905514 6.288491 30 C 5.908074 5.408622 6.683597 13.778472 6.195515 31 C 4.902789 4.859094 5.358745 12.559741 5.424618 32 H 2.100201 2.150279 6.356479 9.657230 1.081898 33 H 3.230222 2.148906 6.155653 12.278845 3.145697 34 H 3.253204 5.037132 1.906145 8.155997 4.393937 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898649 8.925608 3.349417 7.712830 8.198736 37 H 6.919005 9.124570 4.072016 5.633688 8.123698 38 H 8.103360 10.335006 5.833623 3.490891 9.145156 39 H 6.619341 8.676091 4.888206 3.492345 7.480068 40 H 5.114917 7.205161 2.520742 5.645390 6.206208 41 H 4.182238 4.544547 4.920421 10.692763 4.576313 42 H 7.113806 6.226983 8.275438 14.906970 7.113148 43 H 6.704939 6.078251 7.445183 14.691915 6.964374 44 H 3.259528 3.955647 4.080146 10.965268 4.116266 45 H 2.520533 4.186045 2.760346 9.209026 3.749201 46 H 5.634722 6.959095 2.985595 9.629334 6.662571 47 H 6.634063 7.914750 3.468626 10.539993 7.738552 48 H 6.076986 6.932217 4.175833 11.318496 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206920 4.782688 4.811653 3.912249 4.669285 18 C 6.669244 4.379710 4.263928 3.667474 4.342976 19 C 10.374122 8.959119 8.918852 8.913630 9.256480 20 C 7.385879 5.359528 5.276055 4.929758 5.473959 21 C 8.379145 6.405339 6.522889 6.142228 6.763213 22 C 9.258567 7.483812 7.588483 7.339788 7.878757 23 C 9.256351 7.670942 7.620079 7.537318 7.927661 24 C 8.367394 6.824724 6.587912 6.593403 6.867911 25 C 7.389790 5.626422 5.332747 5.231840 5.558185 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661339 28 C 4.385126 4.722756 3.806953 4.766762 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634277 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628143 7.627442 33 H 1.081163 2.855967 3.585258 4.860600 5.904206 34 H 4.396464 2.661601 1.921875 2.470295 3.062319 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624967 6.561793 6.816874 6.309136 7.040350 38 H 10.098279 8.346833 8.551346 8.271067 8.857046 39 H 8.614474 7.279910 6.928133 7.069158 7.210634 40 H 6.836629 5.136308 4.614072 4.607217 4.787259 41 H 4.017975 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997295 5.073673 4.697669 5.095515 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068392 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025741 2.501359 3.715892 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451184 2.423804 25 C 4.158039 3.762390 2.485247 3.716611 1.401805 26 C 3.860726 6.240638 5.749269 10.281205 6.755867 27 C 4.868284 7.230037 6.544864 10.512412 7.360063 28 C 6.122626 8.522814 7.897537 11.846703 8.739652 29 C 6.573670 8.983915 8.545679 12.898016 9.538873 30 C 5.869155 8.214592 7.958939 12.719734 9.088215 31 C 4.527862 6.852911 6.606900 11.480081 7.760468 32 H 6.767803 7.946083 7.060197 8.903335 7.156338 33 H 5.721308 7.616524 7.214024 11.287443 8.078929 34 H 2.423585 4.171093 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603771 2.939244 37 H 4.825948 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591099 2.151776 41 H 4.885064 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622254 13.915462 10.609269 43 H 6.515006 8.776602 8.662072 13.615030 9.866120 44 H 3.376881 5.133313 5.001520 9.872621 6.121879 45 H 2.554100 3.920881 3.531988 8.118964 4.475602 46 H 2.763860 4.791777 4.182565 8.565567 5.078200 47 H 2.689352 4.480405 4.393029 9.430164 5.579017 48 H 3.434340 5.703705 5.399250 10.233844 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022088 7.912752 6.702729 27 C 8.693429 9.600048 9.352073 8.129132 7.045211 28 C 10.076190 10.982960 10.710595 9.465831 8.406499 29 C 10.839131 11.845550 11.699429 10.509324 9.368643 30 C 10.323082 11.429519 11.446311 10.350875 9.121089 31 C 8.969717 10.100057 10.178343 9.135323 7.873672 32 H 7.939402 8.388151 8.110544 7.338974 6.830654 33 H 9.098635 10.063151 10.119271 9.214181 8.156409 34 H 5.101226 5.995530 5.840263 4.722345 3.528228 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248913 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244302 9.036268 8.657044 7.382034 6.399437 42 H 11.916424 12.911794 12.736760 11.526079 10.407395 43 H 11.054630 12.213269 12.313021 11.263440 10.001016 44 H 7.088709 8.245798 8.555165 7.777015 6.541162 45 H 5.419254 6.517963 6.812319 6.091317 4.901661 46 H 6.433287 7.420273 7.299580 6.144513 4.914675 47 H 6.774054 7.930388 8.086418 7.124055 5.812616 48 H 7.826014 8.928281 8.927714 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617317 5.600739 6.418593 7.181782 7.195460 33 H 3.147775 3.670819 4.079417 4.070084 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335489 9.140098 10.509888 11.159209 10.518706 38 H 10.049682 10.625034 12.010156 12.843367 12.381229 39 H 8.134253 8.165530 9.447840 10.583801 10.567413 40 H 5.881475 6.107347 7.446178 8.457390 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732553 5.438113 5.221124 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025307 4.971952 0.000000 35 H 2.829409 7.117598 4.766680 3.474742 0.000000 36 H 7.850811 8.751254 8.539594 5.213685 5.205115 37 H 9.141923 8.402589 9.278403 5.631283 6.814871 38 H 11.035705 9.148382 10.906002 7.020169 8.938935 39 H 9.429359 7.385184 9.487178 5.010268 8.078598 40 H 7.113852 6.458711 7.565442 2.740206 5.624267 41 H 3.368889 5.262730 4.234569 3.170632 4.520337 42 H 3.389604 7.961767 4.837061 6.929716 6.060441 43 H 2.135748 7.984894 4.096723 6.552637 4.572602 44 H 2.806356 5.153963 2.677128 3.641733 2.557116 45 H 4.104363 4.598881 3.786524 2.554963 3.024757 46 H 4.246112 7.405609 6.244737 2.639685 3.062175 47 H 4.424436 8.587072 6.821993 3.871227 2.512316 48 H 3.062601 7.870495 5.725138 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801831 10.083021 7.316495 5.416434 42 H 11.087517 12.242339 13.914914 11.559040 9.475985 43 H 9.723340 11.167061 13.133749 11.532197 9.223519 44 H 6.023988 7.103747 9.055154 8.290386 6.096561 45 H 4.826035 5.525848 7.338669 6.660674 4.587093 46 H 5.803184 6.868342 8.444968 6.372328 4.036985 47 H 5.371107 6.958236 8.858574 7.544033 5.157559 48 H 6.700434 8.105759 9.917399 8.081612 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490528 6.393289 6.056409 4.762142 4.403924 47 H 4.891525 6.870335 5.982149 4.904015 4.822615 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614083226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000001 0.000000570 0.000000229 2 9 0.000000310 0.000001056 0.000000637 3 9 -0.000000306 0.000000499 -0.000000040 4 8 -0.000000106 -0.000000011 -0.000000088 5 7 0.000000555 -0.000000214 0.000000464 6 7 0.000000618 -0.000000501 0.000000251 7 7 0.000001018 -0.000000454 0.000000618 8 7 -0.000000183 0.000000043 -0.000000217 9 7 -0.000000449 -0.000002023 -0.000001110 10 6 0.000000819 -0.000000600 0.000000258 11 6 0.000000816 -0.000000053 0.000000577 12 6 0.000000445 0.000000187 0.000000394 13 6 0.000000024 0.000000328 0.000000157 14 6 -0.000000146 0.000000616 0.000000136 15 6 -0.000000533 0.000000782 -0.000000093 16 6 -0.000000087 0.000000361 0.000000069 17 6 -0.000000125 0.000000154 0.000000015 18 6 -0.000000188 -0.000000114 -0.000000154 19 6 -0.000000455 -0.000001672 -0.000000998 20 6 -0.000000182 -0.000000553 -0.000000336 21 6 -0.000000111 -0.000000734 -0.000000320 22 6 -0.000000125 -0.000001133 -0.000000555 23 6 -0.000000303 -0.000001328 -0.000000719 24 6 -0.000000435 -0.000001126 -0.000000708 25 6 -0.000000359 -0.000000739 -0.000000585 26 6 0.000000015 0.000000567 0.000000230 27 6 -0.000000134 0.000000426 0.000000057 28 6 -0.000000161 0.000000642 0.000000127 29 6 -0.000000020 0.000000984 0.000000365 30 6 0.000000145 0.000001122 0.000000528 31 6 0.000000160 0.000000911 0.000000464 32 1 0.000000854 -0.000001018 0.000000260 33 1 0.000000785 0.000000251 0.000000668 34 1 -0.000000145 -0.000000116 -0.000000148 35 1 -0.000000010 0.000000863 0.000000319 36 1 -0.000000019 0.000000115 0.000000016 37 1 0.000000040 -0.000000581 -0.000000197 38 1 -0.000000076 -0.000001257 -0.000000542 39 1 -0.000000582 -0.000001272 -0.000000917 40 1 -0.000000471 -0.000000587 -0.000000577 41 1 -0.000000244 0.000000154 -0.000000123 42 1 -0.000000038 0.000001142 0.000000409 43 1 0.000000248 0.000001394 0.000000718 44 1 0.000000571 0.000000426 0.000000582 45 1 0.000000453 0.000000017 0.000000341 46 1 -0.000000666 0.000000532 -0.000000293 47 1 -0.000000660 0.000000969 -0.000000124 48 1 -0.000000554 0.000000974 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000015 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= 4.55D-13 DEPred=-3.64D-11 R=-1.25D-02 Trust test=-1.25D-02 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.51023379D-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= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 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 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.567466D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976548 6.695306 2 9 0 -1.994933 10.815068 2.800228 3 9 0 2.386819 9.360399 -0.036209 4 8 0 1.081048 8.426430 4.479427 5 7 0 1.111865 11.203953 5.090588 6 7 0 2.122270 10.931485 5.941117 7 7 0 2.691581 12.622674 4.552996 8 7 0 -0.489686 7.380882 6.490442 9 7 0 3.765485 4.212475 11.970507 10 6 0 3.042670 11.807022 5.579362 11 6 0 1.468316 12.209216 4.271950 12 6 0 -0.110364 10.433914 5.116125 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366041 7.118865 3.456111 16 6 0 -1.475981 7.894155 5.808423 17 6 0 -2.183961 7.277341 8.050467 18 6 0 -0.864675 7.031823 7.769172 19 6 0 2.980419 4.692549 11.260195 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115383 6.360367 10.059261 22 6 0 0.815459 5.786742 10.908716 23 6 0 2.015189 5.282249 10.387342 24 6 0 2.268727 5.360302 9.011662 25 6 0 1.328103 5.933290 8.170921 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720086 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782587 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999947 11.861943 6.080467 33 1 0 0.813915 12.605642 3.508065 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211526 8.977202 4.142406 36 1 0 -2.733960 7.069971 8.957254 37 1 0 -1.029285 6.767041 10.479596 38 1 0 0.623734 5.734218 11.974962 39 1 0 3.197141 4.969703 8.608950 40 1 0 1.518982 5.987430 7.104996 41 1 0 1.958256 8.675597 2.423277 42 1 0 0.459441 10.823627 -0.974780 43 1 0 -1.569422 11.481994 0.371145 44 1 0 -0.941488 11.084454 4.839069 45 1 0 -0.251447 10.109602 6.148625 46 1 0 -0.485092 6.498892 3.638100 47 1 0 -2.260449 6.516999 3.635714 48 1 0 -1.365592 7.427198 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441313 3.879326 5.595377 2.844134 0.000000 6 N 5.930895 5.179778 6.186011 3.081555 1.348539 7 N 7.626732 5.320061 5.638805 4.495296 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683480 13.136326 9.004438 10.161484 10 C 7.211363 5.838236 6.160418 4.060323 2.081009 11 C 6.590740 4.012943 5.245917 3.808214 1.344537 12 C 4.083927 3.010026 5.825367 2.419677 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874926 2.437432 3.842867 15 C 3.712549 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224959 7.157571 2.930520 4.262276 17 C 1.713058 6.333739 9.519743 4.973230 5.919598 18 C 2.540648 6.346718 8.770317 4.068561 5.337433 19 C 8.183197 11.567644 12.237235 7.970464 9.162637 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721847 10.824959 6.069153 7.046572 22 C 6.069271 9.946353 11.620309 6.955160 7.955165 23 C 6.759254 10.210654 11.199099 6.757363 7.996135 24 C 6.292594 9.301353 9.893366 5.599364 7.131718 25 C 4.977815 7.982398 8.956727 4.461381 6.108609 26 C 5.260835 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945754 5.143244 30 C 6.922377 2.342254 3.607692 4.795954 4.705004 31 C 5.602073 1.352690 4.066142 3.684555 3.675214 32 H 7.998601 6.913357 6.802473 4.783937 3.123112 33 H 6.772246 3.405410 5.056433 4.298920 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239769 35 H 2.843510 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036986 6.843338 37 H 4.419135 8.734511 11.356823 6.573364 7.301515 38 H 6.765952 10.809634 12.669881 7.977480 8.806297 39 H 7.118200 9.739978 9.730037 5.786171 7.456080 40 H 4.921981 7.361027 7.945243 3.610281 5.606755 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364059 2.554662 4.507654 5.765366 5.435048 44 H 4.146952 2.310669 6.149661 3.359328 2.072149 45 H 3.494188 3.840467 6.765643 2.719345 2.043445 46 H 4.204445 4.648765 5.471438 2.622217 5.176638 47 H 3.462232 4.386562 6.570010 3.939971 5.954552 48 H 4.608820 3.468105 4.877589 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430438 0.000000 9 N 9.175990 11.265175 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952203 0.000000 11 C 2.201448 1.321481 5.662886 11.335459 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293716 4.408996 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475607 10.044320 5.723871 15 C 5.734077 6.925270 3.169197 10.357345 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028744 8.035907 2.305422 7.756031 7.344525 18 C 5.241277 7.365348 1.377538 6.858448 6.547147 19 C 8.243380 10.390227 6.482230 1.162473 9.104475 20 C 5.629716 7.866678 2.461139 5.389761 6.853438 21 C 6.546855 8.798550 3.730687 4.829849 7.727150 22 C 7.270019 9.520765 4.875022 3.508328 8.343037 23 C 7.189871 9.401006 5.085714 2.591209 8.169764 24 C 6.363000 8.532323 4.248310 3.508925 7.344377 25 C 5.530342 7.726339 2.867733 4.831033 6.645047 26 C 4.018420 4.363596 4.421631 11.335524 4.647808 27 C 4.390758 4.473064 5.177744 11.501339 4.770330 28 C 5.474868 5.047112 6.527005 12.814544 5.615801 29 C 6.166530 5.501613 7.202098 13.905513 6.288494 30 C 5.908076 5.408625 6.683597 13.778471 6.195518 31 C 4.902791 4.859096 5.358745 12.559740 5.424620 32 H 2.100200 2.150279 6.356476 9.657220 1.081898 33 H 3.230222 2.148906 6.155652 12.278841 3.145697 34 H 3.253203 5.037129 1.906145 8.155996 4.393935 35 H 5.082949 6.123602 3.320578 10.941044 6.138346 36 H 6.898647 8.925608 3.349417 7.712831 8.198735 37 H 6.919009 9.124575 4.072017 5.633688 8.123702 38 H 8.103361 10.335007 5.833624 3.490891 9.145157 39 H 6.619330 8.676077 4.888206 3.492345 7.480054 40 H 5.114905 7.205148 2.520741 5.645390 6.206194 41 H 4.182240 4.544544 4.920420 10.692761 4.576314 42 H 7.113809 6.226984 8.275438 14.906969 7.113151 43 H 6.704942 6.078254 7.445183 14.691914 6.964378 44 H 3.259528 3.955647 4.080147 10.965268 4.116267 45 H 2.520533 4.186045 2.760346 9.209026 3.749200 46 H 5.634723 6.959093 2.985595 9.629336 6.662570 47 H 6.634063 7.914750 3.468626 10.539994 7.738551 48 H 6.076987 6.932216 4.175833 11.318497 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206921 4.782690 4.811653 3.912250 4.669284 18 C 6.669243 4.379711 4.263928 3.667475 4.342976 19 C 10.374117 8.959118 8.918851 8.913630 9.256481 20 C 7.385877 5.359528 5.276055 4.929758 5.473960 21 C 8.379147 6.405342 6.522891 6.142228 6.763213 22 C 9.258567 7.483814 7.588484 7.339789 7.878757 23 C 9.256347 7.670942 7.620078 7.537318 7.927662 24 C 8.367386 6.824721 6.587910 6.593403 6.867913 25 C 7.389783 5.626418 5.332744 5.231839 5.558186 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661339 28 C 4.385125 4.722756 3.806953 4.766763 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396462 2.661601 1.921875 2.470296 3.062320 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125456 5.740526 5.870940 4.948539 5.668876 37 H 8.624973 6.561798 6.816877 6.309137 7.040350 38 H 10.098282 8.346836 8.551347 8.271067 8.857046 39 H 8.614462 7.279905 6.928129 7.069158 7.210636 40 H 6.836618 5.136302 4.614068 4.607216 4.787261 41 H 4.017972 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095515 5.347455 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068391 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544863 10.512411 7.360063 28 C 6.122626 8.522814 7.897537 11.846702 8.739652 29 C 6.573671 8.983916 8.545679 12.898015 9.538873 30 C 5.869155 8.214592 7.958940 12.719733 9.088215 31 C 4.527863 6.852912 6.606900 11.480080 7.760468 32 H 6.767802 7.946081 7.060193 8.903326 7.156333 33 H 5.721309 7.616526 7.214025 11.287439 8.078928 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881612 4.632053 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591099 2.151776 41 H 4.885064 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050812 9.622254 13.915461 10.609269 43 H 6.515007 8.776603 8.662073 13.615029 9.866120 44 H 3.376883 5.133316 5.001522 9.872621 6.121881 45 H 2.554100 3.920882 3.531989 8.118963 4.475603 46 H 2.763860 4.791777 4.182566 8.565569 5.078201 47 H 2.689352 4.480404 4.393029 9.430165 5.579018 48 H 3.434340 5.703705 5.399250 10.233845 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030056 9.070265 9.022088 7.912749 6.702726 27 C 8.693430 9.600049 9.352072 8.129130 7.045208 28 C 10.076191 10.982961 10.710594 9.465829 8.406497 29 C 10.839132 11.845551 11.699428 10.509322 9.368641 30 C 10.323084 11.429520 11.446310 10.350873 9.121088 31 C 8.969718 10.100058 10.178342 9.135321 7.873670 32 H 7.939401 8.388148 8.110536 7.338962 6.830643 33 H 9.098638 10.063152 10.119268 9.214174 8.156402 34 H 5.101227 5.995531 5.840262 4.722343 3.528225 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928293 4.248913 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244303 9.036269 8.657042 7.382032 6.399435 42 H 11.916425 12.911795 12.736759 11.526077 10.407393 43 H 11.054632 12.213270 12.313020 11.263438 10.001014 44 H 7.088713 8.245801 8.555165 7.777013 6.541160 45 H 5.419258 6.517966 6.812320 6.091314 4.901658 46 H 6.433287 7.420273 7.299581 6.144515 4.914677 47 H 6.774053 7.930388 8.086419 7.124058 5.812618 48 H 7.826015 8.928282 8.927715 7.816121 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600741 6.418597 7.181786 7.195464 33 H 3.147772 3.670815 4.079412 4.070081 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593965 10.024513 9.210504 37 H 8.335492 9.140100 10.509890 11.159212 10.518709 38 H 10.049684 10.625036 12.010157 12.843368 12.381230 39 H 8.134249 8.165527 9.447837 10.583797 10.567410 40 H 5.881471 6.107343 7.446174 8.457386 8.301852 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402241 48 H 2.662849 3.187452 3.923815 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025304 4.971950 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850812 8.751251 8.539597 5.213685 5.205115 37 H 9.141927 8.402591 9.278410 5.631286 6.814872 38 H 11.035707 9.148382 10.906006 7.020170 8.938935 39 H 9.429356 7.385168 9.487168 5.010265 8.078597 40 H 7.113849 6.458696 7.565432 2.740201 5.624266 41 H 3.368889 5.262732 4.234564 3.170632 4.520337 42 H 3.389604 7.961771 4.837058 6.929716 6.060441 43 H 2.135748 7.984898 4.096724 6.552637 4.572603 44 H 2.806356 5.153963 2.677130 3.641733 2.557117 45 H 4.104362 4.598880 3.786524 2.554963 3.024756 46 H 4.246111 7.405609 6.244735 2.639686 3.062175 47 H 4.424435 8.587071 6.821992 3.871228 2.512316 48 H 3.062600 7.870495 5.725136 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801834 10.083023 7.316491 5.416429 42 H 11.087517 12.242342 13.914916 11.559036 9.475981 43 H 9.723341 11.167064 13.133751 11.532194 9.223515 44 H 6.023992 7.103753 9.055159 8.290382 6.096556 45 H 4.826036 5.525854 7.338673 6.660670 4.587088 46 H 5.803183 6.868342 8.444968 6.372331 4.036988 47 H 5.371106 6.958234 8.858573 7.544036 5.157564 48 H 6.700434 8.105759 9.917399 8.081614 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529314 0.000000 45 H 4.562607 7.194310 6.082746 1.772408 0.000000 46 H 3.490528 6.393288 6.056408 4.762143 4.403925 47 H 4.891525 6.870334 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614763692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000002 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3459 3384. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1614 1396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000031 0.000000592 0.000000195 2 9 0.000000309 0.000001057 0.000000637 3 9 -0.000000310 0.000000501 -0.000000039 4 8 -0.000000124 0.000000000 -0.000000088 5 7 0.000000660 -0.000000084 0.000000405 6 7 0.000000647 -0.000000568 0.000000269 7 7 0.000000877 -0.000000415 0.000000540 8 7 -0.000000193 0.000000013 -0.000000130 9 7 -0.000000417 -0.000002048 -0.000001077 10 6 0.000000821 -0.000000683 0.000000352 11 6 0.000000765 -0.000000047 0.000000537 12 6 0.000000429 0.000000176 0.000000393 13 6 0.000000048 0.000000312 0.000000154 14 6 -0.000000144 0.000000619 0.000000129 15 6 -0.000000529 0.000000777 -0.000000100 16 6 -0.000000108 0.000000381 0.000000052 17 6 -0.000000052 0.000000149 -0.000000006 18 6 -0.000000155 -0.000000135 -0.000000142 19 6 -0.000000531 -0.000001624 -0.000001070 20 6 -0.000000211 -0.000000532 -0.000000360 21 6 -0.000000093 -0.000000726 -0.000000325 22 6 -0.000000063 -0.000001141 -0.000000574 23 6 -0.000000298 -0.000001333 -0.000000708 24 6 -0.000000463 -0.000001139 -0.000000666 25 6 -0.000000348 -0.000000765 -0.000000564 26 6 0.000000018 0.000000566 0.000000231 27 6 -0.000000140 0.000000429 0.000000060 28 6 -0.000000150 0.000000633 0.000000136 29 6 -0.000000024 0.000000990 0.000000360 30 6 0.000000139 0.000001126 0.000000525 31 6 0.000000167 0.000000904 0.000000469 32 1 0.000000884 -0.000001014 0.000000273 33 1 0.000000824 0.000000232 0.000000716 34 1 -0.000000146 -0.000000111 -0.000000157 35 1 -0.000000013 0.000000861 0.000000320 36 1 -0.000000025 0.000000112 0.000000031 37 1 0.000000034 -0.000000563 -0.000000195 38 1 -0.000000078 -0.000001241 -0.000000551 39 1 -0.000000599 -0.000001278 -0.000000924 40 1 -0.000000480 -0.000000596 -0.000000584 41 1 -0.000000247 0.000000157 -0.000000127 42 1 -0.000000038 0.000001143 0.000000407 43 1 0.000000248 0.000001394 0.000000718 44 1 0.000000570 0.000000422 0.000000582 45 1 0.000000453 0.000000021 0.000000349 46 1 -0.000000668 0.000000533 -0.000000293 47 1 -0.000000663 0.000000968 -0.000000123 48 1 -0.000000554 0.000000973 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000592 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 0.000000023 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 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.14330448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 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0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-5.358468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976549 6.695304 2 9 0 -1.994933 10.815064 2.800228 3 9 0 2.386826 9.360408 -0.036206 4 8 0 1.081050 8.426429 4.479427 5 7 0 1.111859 11.203955 5.090588 6 7 0 2.122271 10.931485 5.941110 7 7 0 2.691563 12.622691 4.553002 8 7 0 -0.489685 7.380877 6.490439 9 7 0 3.765479 4.212467 11.970507 10 6 0 3.042663 11.807032 5.579357 11 6 0 1.468299 12.209229 4.271958 12 6 0 -0.110366 10.433910 5.116126 13 6 0 -0.055273 9.193679 4.184159 14 6 0 -1.352874 8.342779 4.378976 15 6 0 -1.366034 7.118860 3.456109 16 6 0 -1.475980 7.894151 5.808420 17 6 0 -2.183959 7.277344 8.050467 18 6 0 -0.864673 7.031822 7.769171 19 6 0 2.980415 4.692543 11.260195 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115370 6.360396 10.059264 22 6 0 0.815472 5.786768 10.908720 23 6 0 2.015186 5.282245 10.387341 24 6 0 2.268711 5.360268 9.011657 25 6 0 1.328089 5.933258 8.170917 26 6 0 0.068881 9.646685 2.734785 27 6 0 1.185281 9.289559 1.978183 28 6 0 1.299772 9.720092 0.665688 29 6 0 0.335905 10.505877 0.054369 30 6 0 -0.782584 10.869137 0.796871 31 6 0 -0.895172 10.438613 2.108433 32 1 0 3.999943 11.861954 6.080458 33 1 0 0.813891 12.605657 3.508081 34 1 0 0.898239 7.980064 5.329391 35 1 0 -2.211524 8.977195 4.142402 36 1 0 -2.733956 7.069976 8.957254 37 1 0 -1.029259 6.767095 10.479601 38 1 0 0.623757 5.734268 11.974968 39 1 0 3.197114 4.969644 8.608943 40 1 0 1.518958 5.987376 7.104989 41 1 0 1.958261 8.675602 2.423278 42 1 0 0.459446 10.823633 -0.974777 43 1 0 -1.569420 11.481994 0.371146 44 1 0 -0.941493 11.084447 4.839072 45 1 0 -0.251447 10.109597 6.148626 46 1 0 -0.485084 6.498888 3.638100 47 1 0 -2.260441 6.516993 3.635709 48 1 0 -1.365583 7.427193 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441306 3.879323 5.595375 2.844137 0.000000 6 N 5.930894 5.179774 6.185998 3.081552 1.348539 7 N 7.626725 5.320054 5.638811 4.495306 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374980 9 N 9.342828 12.683480 13.136329 9.004439 10.161491 10 C 7.211360 5.838230 6.160409 4.060326 2.081009 11 C 6.590730 4.012936 5.245927 3.808225 1.344537 12 C 4.083920 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842867 15 C 3.712553 3.806260 5.595065 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333735 9.519743 4.973229 5.919592 18 C 2.540648 6.346716 8.770317 4.068561 5.337432 19 C 8.183196 11.567644 12.237237 7.970465 9.162643 20 C 3.979691 7.629875 9.467411 4.744954 6.048054 21 C 4.695276 8.721837 10.824951 6.069143 7.046552 22 C 6.069271 9.946345 11.620303 6.955153 7.955150 23 C 6.759253 10.210653 11.199101 6.757364 7.996140 24 C 6.292592 9.301361 9.893376 5.599375 7.131744 25 C 4.977814 7.982406 8.956737 4.461393 6.108635 26 C 5.260832 2.372493 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143240 30 C 6.922374 2.342254 3.607692 4.795954 4.705000 31 C 5.602070 1.352690 4.066142 3.684555 3.675211 32 H 7.998601 6.913351 6.802459 4.783939 3.123112 33 H 6.772233 3.405404 5.056455 4.298934 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239774 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244364 10.599567 6.036985 6.843332 37 H 4.419136 8.734492 11.356809 6.573347 7.301478 38 H 6.765953 10.809620 12.669870 7.977468 8.806271 39 H 7.118198 9.739992 9.730055 5.786190 7.456121 40 H 4.921979 7.361043 7.945262 3.610307 5.606803 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112197 43 H 7.364056 2.554662 4.507654 5.765365 5.435044 44 H 4.146940 2.310669 6.149663 3.359328 2.072148 45 H 3.494181 3.840469 6.765642 2.719344 2.043445 46 H 4.204449 4.648768 5.471442 2.622217 5.176640 47 H 3.462239 4.386563 6.570012 3.939971 5.954553 48 H 4.608824 3.468108 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430445 0.000000 9 N 9.176000 11.265192 7.627345 0.000000 10 C 1.320821 1.357194 5.735713 9.952220 0.000000 11 C 2.201448 1.321481 5.662891 11.335471 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293713 4.408999 2.965450 10.001892 4.286420 14 C 4.606332 5.891129 2.475606 10.044320 5.723872 15 C 5.734075 6.925275 3.169196 10.357342 6.776707 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028744 8.035901 2.305422 7.756030 7.344524 18 C 5.241280 7.365350 1.377538 6.858448 6.547152 19 C 8.243390 10.390242 6.482229 1.162473 9.104491 20 C 5.629721 7.866684 2.461138 5.389760 6.853445 21 C 6.546838 8.798531 3.730684 4.829848 7.727133 22 C 7.270006 9.520752 4.875020 3.508327 8.343025 23 C 7.189879 9.401019 5.085714 2.591209 8.169778 24 C 6.363031 8.532362 4.248311 3.508925 7.344416 25 C 5.530374 7.726376 2.867736 4.831033 6.645086 26 C 4.018413 4.363598 4.421631 11.335525 4.647803 27 C 4.390747 4.473069 5.177744 11.501341 4.770325 28 C 5.474856 5.047115 6.527006 12.814545 5.615793 29 C 6.166519 5.501611 7.202098 13.905514 6.288484 30 C 5.908067 5.408619 6.683597 13.778472 6.195509 31 C 4.902784 4.859092 5.358745 12.559740 5.424613 32 H 2.100200 2.150279 6.356484 9.657242 1.081898 33 H 3.230222 2.148907 6.155656 12.278851 3.145697 34 H 3.253205 5.037140 1.906145 8.155997 4.393942 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898647 8.925601 3.349417 7.712828 8.198733 37 H 6.918973 9.124533 4.072012 5.633688 8.123663 38 H 8.103336 10.334978 5.833621 3.490891 9.145130 39 H 6.619378 8.676138 4.888209 3.492345 7.480115 40 H 5.114960 7.205210 2.520746 5.645390 6.206257 41 H 4.182230 4.544554 4.920421 10.692763 4.576310 42 H 7.113797 6.226981 8.275438 14.906970 7.113140 43 H 6.704934 6.078246 7.445182 14.691915 6.964368 44 H 3.259529 3.955645 4.080144 10.965266 4.116266 45 H 2.520536 4.186044 2.760345 9.209025 3.749202 46 H 5.634720 6.959101 2.985593 9.629332 6.662572 47 H 6.634062 7.914753 3.468625 10.539992 7.738553 48 H 6.076982 6.932220 4.175832 11.318494 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206913 4.782682 4.811651 3.912250 4.669287 18 C 6.669242 4.379706 4.263926 3.667474 4.342976 19 C 10.374127 8.959118 8.918851 8.913629 9.256478 20 C 7.385880 5.359525 5.276054 4.929758 5.473959 21 C 8.379127 6.405322 6.522880 6.142225 6.763216 22 C 9.258552 7.483798 7.588475 7.339786 7.878759 23 C 9.256355 7.670941 7.620078 7.537317 7.927660 24 C 8.367417 6.824735 6.587920 6.593405 6.867907 25 C 7.389814 5.626434 5.332755 5.231842 5.558180 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582587 2.532686 3.619728 3.661340 28 C 4.385133 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081901 4.350867 5.121835 5.093164 30 C 4.351844 4.392866 3.848359 4.420317 4.634279 31 C 3.660862 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211565 6.628143 7.627441 33 H 1.081163 2.855967 3.585265 4.860603 5.904212 34 H 4.396472 2.661602 1.921875 2.470295 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125446 5.740518 5.870937 4.948540 5.668880 37 H 8.624931 6.561765 6.816858 6.309131 7.040355 38 H 10.098253 8.346812 8.551334 8.271063 8.857050 39 H 8.614512 7.279930 6.928146 7.069161 7.210627 40 H 6.836672 5.136334 4.614090 4.607221 4.787250 41 H 4.017985 3.823911 2.724596 3.859940 3.813282 42 H 5.519592 6.129900 5.434732 6.172667 6.057266 43 H 4.997293 5.073673 4.697669 5.095515 5.347458 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068399 4.220115 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755866 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522814 7.897536 11.846703 8.739652 29 C 6.573670 8.983915 8.545678 12.898016 9.538873 30 C 5.869154 8.214590 7.958938 12.719734 9.088214 31 C 4.527862 6.852909 6.606899 11.480080 7.760467 32 H 6.767806 7.946082 7.060200 8.903346 7.156343 33 H 5.721308 7.616515 7.214021 11.287447 8.078928 34 H 2.423585 4.171093 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825945 2.737586 2.728296 4.581547 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779753 4.033552 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622253 13.915462 10.609269 43 H 6.515006 8.776600 8.662071 13.615029 9.866119 44 H 3.376878 5.133304 5.001515 9.872620 6.121875 45 H 2.554099 3.920874 3.531984 8.118961 4.475598 46 H 2.763860 4.791780 4.182566 8.565565 5.078200 47 H 2.689353 4.480410 4.393032 9.430163 5.579019 48 H 3.434340 5.703708 5.399250 10.233842 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030046 9.070257 9.022088 7.912759 6.702737 27 C 8.693421 9.600041 9.352073 8.129140 7.045219 28 C 10.076182 10.982954 10.710595 9.465839 8.406507 29 C 10.839123 11.845543 11.699429 10.509331 9.368651 30 C 10.323074 11.429512 11.446310 10.350882 9.121097 31 C 8.969708 10.100050 10.178342 9.135330 7.873679 32 H 7.939386 8.388138 8.110554 7.339007 6.830685 33 H 9.098616 10.063136 10.119274 9.214202 8.156430 34 H 5.101218 5.995524 5.840262 4.722352 3.528237 35 H 6.800791 8.069980 8.397440 7.540843 6.166307 36 H 2.928298 4.248915 5.272143 5.287036 4.290766 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244295 9.036262 8.657044 7.382042 6.399446 42 H 11.916416 12.911788 12.736760 11.526087 10.407403 43 H 11.054622 12.213262 12.313020 11.263446 10.001023 44 H 7.088692 8.245784 8.555162 7.777024 6.541173 45 H 5.419236 6.517948 6.812317 6.091327 4.901673 46 H 6.433290 7.420275 7.299578 6.144507 4.914669 47 H 6.774062 7.930395 8.086417 7.124048 5.812608 48 H 7.826016 8.928282 8.927712 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617312 5.600732 6.418584 7.181773 7.195452 33 H 3.147784 3.670835 4.079432 4.070095 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294824 8.306288 9.593964 10.024512 9.210502 37 H 8.335474 9.140084 10.509874 11.159195 10.518692 38 H 10.049671 10.625023 12.010145 12.843356 12.381217 39 H 8.134266 8.165544 9.447854 10.583814 10.567426 40 H 5.881492 6.107364 7.446193 8.457405 8.301870 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438116 5.221127 47 H 4.004045 4.723084 5.635244 5.956358 5.402243 48 H 2.662850 3.187453 3.923816 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025310 4.971961 0.000000 35 H 2.829409 7.117598 4.766680 3.474743 0.000000 36 H 7.850809 8.751252 8.539583 5.213684 5.205115 37 H 9.141908 8.402555 9.278368 5.631271 6.814865 38 H 11.035693 9.148356 10.905976 7.020159 8.938931 39 H 9.429372 7.385236 9.487214 5.010281 8.078602 40 H 7.113867 6.458763 7.565481 2.740227 5.624272 41 H 3.368889 5.262724 4.234586 3.170632 4.520337 42 H 3.389604 7.961756 4.837072 6.929716 6.060441 43 H 2.135748 7.984886 4.096724 6.552637 4.572602 44 H 2.806357 5.153964 2.677124 3.641733 2.557115 45 H 4.104363 4.598882 3.786521 2.554963 3.024759 46 H 4.246114 7.405610 6.244747 2.639684 3.062176 47 H 4.424436 8.587073 6.821997 3.871227 2.512315 48 H 3.062603 7.870492 5.725146 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305487 0.000000 38 H 4.707967 2.456688 0.000000 39 H 6.301612 4.959075 4.305455 0.000000 40 H 4.763422 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801819 10.083011 7.316510 5.416452 42 H 11.087516 12.242325 13.914904 11.559053 9.475999 43 H 9.723339 11.167046 13.133738 11.532209 9.223532 44 H 6.023980 7.103717 9.055133 8.290404 6.096584 45 H 4.826027 5.525817 7.338647 6.660694 4.587120 46 H 5.803187 6.868348 8.444972 6.372319 4.036973 47 H 5.371113 6.958249 8.858584 7.544021 5.157543 48 H 6.700437 8.105762 9.917401 8.081606 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393293 6.056411 4.762142 4.403924 47 H 4.891526 6.870336 5.982150 4.904013 4.822615 48 H 3.550592 5.129145 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613835726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1614 1396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000016 0.000000575 0.000000213 2 9 0.000000338 0.000001042 0.000000626 3 9 -0.000000300 0.000000493 -0.000000045 4 8 -0.000000095 -0.000000012 -0.000000087 5 7 0.000000673 -0.000000070 0.000000365 6 7 0.000000602 -0.000000498 0.000000337 7 7 0.000000892 -0.000000386 0.000000416 8 7 -0.000000118 -0.000000034 -0.000000039 9 7 -0.000000463 -0.000002022 -0.000001124 10 6 0.000000813 -0.000000752 0.000000396 11 6 0.000000739 -0.000000087 0.000000585 12 6 0.000000445 0.000000170 0.000000366 13 6 0.000000045 0.000000346 0.000000163 14 6 -0.000000137 0.000000561 0.000000102 15 6 -0.000000550 0.000000809 -0.000000094 16 6 -0.000000270 0.000000436 0.000000044 17 6 -0.000000003 0.000000142 -0.000000012 18 6 -0.000000099 -0.000000148 -0.000000127 19 6 -0.000000208 -0.000001805 -0.000000770 20 6 -0.000000234 -0.000000517 -0.000000435 21 6 -0.000000103 -0.000000719 -0.000000417 22 6 -0.000000337 -0.000001049 -0.000000491 23 6 -0.000000362 -0.000001294 -0.000000813 24 6 -0.000000423 -0.000001089 -0.000000911 25 6 -0.000000466 -0.000000686 -0.000000553 26 6 0.000000033 0.000000552 0.000000211 27 6 -0.000000139 0.000000418 0.000000074 28 6 -0.000000173 0.000000651 0.000000115 29 6 -0.000000001 0.000000973 0.000000355 30 6 0.000000126 0.000001121 0.000000568 31 6 0.000000118 0.000000931 0.000000457 32 1 0.000000895 -0.000001006 0.000000273 33 1 0.000000858 0.000000233 0.000000725 34 1 -0.000000148 -0.000000118 -0.000000139 35 1 -0.000000007 0.000000877 0.000000322 36 1 -0.000000059 0.000000113 0.000000018 37 1 0.000000042 -0.000000614 -0.000000183 38 1 -0.000000076 -0.000001283 -0.000000511 39 1 -0.000000544 -0.000001272 -0.000000912 40 1 -0.000000439 -0.000000587 -0.000000553 41 1 -0.000000257 0.000000159 -0.000000119 42 1 -0.000000041 0.000001145 0.000000405 43 1 0.000000250 0.000001395 0.000000712 44 1 0.000000571 0.000000427 0.000000611 45 1 0.000000455 0.000000010 0.000000335 46 1 -0.000000655 0.000000534 -0.000000289 47 1 -0.000000656 0.000000967 -0.000000125 48 1 -0.000000553 0.000000967 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000592 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 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.27D-11 DEPred=-5.36D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.44440165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.061668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976549 6.695307 2 9 0 -1.994933 10.815069 2.800229 3 9 0 2.386816 9.360395 -0.036211 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111867 11.203953 5.090586 6 7 0 2.122271 10.931487 5.941118 7 7 0 2.691586 12.622670 4.552991 8 7 0 -0.489686 7.380885 6.490443 9 7 0 3.765485 4.212474 11.970507 10 6 0 3.042673 11.807022 5.579360 11 6 0 1.468320 12.209213 4.271945 12 6 0 -0.110362 10.433915 5.116124 13 6 0 -0.055274 9.193683 4.184159 14 6 0 -1.352877 8.342786 4.378980 15 6 0 -1.366043 7.118867 3.456113 16 6 0 -1.475981 7.894158 5.808425 17 6 0 -2.183962 7.277342 8.050468 18 6 0 -0.864675 7.031824 7.769173 19 6 0 2.980419 4.692549 11.260195 20 6 0 0.122897 6.437263 8.679398 21 6 0 -0.115390 6.360355 10.059260 22 6 0 0.815453 5.786729 10.908715 23 6 0 2.015189 5.282249 10.387342 24 6 0 2.268732 5.360314 9.011664 25 6 0 1.328108 5.933302 8.170924 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185275 9.289554 1.978180 28 6 0 1.299764 9.720084 0.665685 29 6 0 0.335899 10.505870 0.054366 30 6 0 -0.782588 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999949 11.861943 6.080466 33 1 0 0.813921 12.605637 3.508058 34 1 0 0.898236 7.980069 5.329393 35 1 0 -2.211525 8.977205 4.142408 36 1 0 -2.733961 7.069971 8.957254 37 1 0 -1.029296 6.767018 10.479594 38 1 0 0.623723 5.734196 11.974959 39 1 0 3.197151 4.969725 8.608953 40 1 0 1.518992 5.987451 7.105000 41 1 0 1.958254 8.675596 2.423276 42 1 0 0.459438 10.823624 -0.974782 43 1 0 -1.569423 11.481994 0.371144 44 1 0 -0.941486 11.084457 4.839069 45 1 0 -0.251445 10.109605 6.148625 46 1 0 -0.485093 6.498894 3.638102 47 1 0 -2.260450 6.517001 3.635717 48 1 0 -1.365595 7.427200 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441315 3.879327 5.595378 2.844134 0.000000 6 N 5.930896 5.179779 6.186015 3.081557 1.348539 7 N 7.626734 5.320062 5.638803 4.495293 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342830 12.683480 13.136327 9.004439 10.161485 10 C 7.211365 5.838237 6.160420 4.060322 2.081009 11 C 6.590742 4.012943 5.245914 3.808211 1.344537 12 C 4.083929 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712547 3.806258 5.595063 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333740 9.519742 4.973231 5.919600 18 C 2.540648 6.346719 8.770317 4.068562 5.337435 19 C 8.183198 11.567645 12.237236 7.970464 9.162639 20 C 3.979691 7.629877 9.467411 4.744955 6.048055 21 C 4.695274 8.721852 10.824962 6.069157 7.046583 22 C 6.069270 9.946357 11.620313 6.955164 7.955175 23 C 6.759254 10.210654 11.199100 6.757364 7.996136 24 C 6.292594 9.301350 9.893363 5.599360 7.131711 25 C 4.977816 7.982394 8.956723 4.461377 6.108601 26 C 5.260835 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588154 4.075574 1.343024 4.033113 4.670860 29 C 7.835311 3.614989 2.350868 4.945754 5.143244 30 C 6.922377 2.342254 3.607692 4.795954 4.705005 31 C 5.602074 1.352690 4.066142 3.684556 3.675215 32 H 7.998602 6.913358 6.802476 4.783937 3.123112 33 H 6.772249 3.405410 5.056426 4.298916 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239768 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447739 7.244369 10.599566 6.036987 6.843342 37 H 4.419134 8.734519 11.356830 6.573372 7.301533 38 H 6.765952 10.809640 12.669887 7.977486 8.806312 39 H 7.118200 9.739972 9.730030 5.786164 7.456066 40 H 4.921983 7.361020 7.945235 3.610270 5.606738 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146954 2.310669 6.149662 3.359328 2.072149 45 H 3.494190 3.840467 6.765644 2.719344 2.043445 46 H 4.204444 4.648765 5.471437 2.622217 5.176638 47 H 3.462230 4.386562 6.570009 3.939971 5.954552 48 H 4.608819 3.468105 4.877588 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175991 11.265176 7.627346 0.000000 10 C 1.320821 1.357194 5.735705 9.952204 0.000000 11 C 2.201448 1.321481 5.662886 11.335460 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293717 4.408994 2.965450 10.001892 4.286420 14 C 4.606333 5.891126 2.475607 10.044321 5.723871 15 C 5.734078 6.925268 3.169197 10.357345 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028746 8.035909 2.305422 7.756032 7.344527 18 C 5.241279 7.365350 1.377538 6.858449 6.547149 19 C 8.243382 10.390227 6.482230 1.162473 9.104476 20 C 5.629718 7.866680 2.461138 5.389761 6.853439 21 C 6.546867 8.798562 3.730688 4.829849 7.727162 22 C 7.270029 9.520776 4.875023 3.508328 8.343048 23 C 7.189872 9.401007 5.085714 2.591209 8.169766 24 C 6.362992 8.532313 4.248309 3.508925 7.344367 25 C 5.530333 7.726328 2.867732 4.831034 6.645037 26 C 4.018423 4.363595 4.421631 11.335525 4.647808 27 C 4.390761 4.473062 5.177744 11.501340 4.770332 28 C 5.474871 5.047111 6.527005 12.814544 5.615803 29 C 6.166533 5.501612 7.202098 13.905514 6.288496 30 C 5.908078 5.408624 6.683597 13.778472 6.195520 31 C 4.902793 4.859096 5.358745 12.559740 5.424621 32 H 2.100200 2.150279 6.356476 9.657221 1.081898 33 H 3.230222 2.148906 6.155652 12.278841 3.145697 34 H 3.253204 5.037127 1.906145 8.155997 4.393934 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898650 8.925612 3.349417 7.712832 8.198738 37 H 6.919028 9.124596 4.072019 5.633688 8.123722 38 H 8.103377 10.335025 5.833625 3.490891 9.145175 39 H 6.619314 8.676058 4.888204 3.492346 7.480035 40 H 5.114886 7.205127 2.520739 5.645390 6.206173 41 H 4.182244 4.544541 4.920420 10.692762 4.576315 42 H 7.113812 6.226983 8.275438 14.906969 7.113153 43 H 6.704943 6.078255 7.445183 14.691915 6.964379 44 H 3.259527 3.955648 4.080148 10.965269 4.116267 45 H 2.520531 4.186045 2.760346 9.209028 3.749200 46 H 5.634724 6.959090 2.985596 9.629336 6.662569 47 H 6.634064 7.914748 3.468626 10.539994 7.738551 48 H 6.076989 6.932215 4.175834 11.318497 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552343 0.000000 14 C 4.787470 2.541662 1.563890 0.000000 15 C 5.883096 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206924 4.782692 4.811654 3.912249 4.669283 18 C 6.669245 4.379713 4.263929 3.667475 4.342975 19 C 10.374118 8.959119 8.918852 8.913630 9.256481 20 C 7.385879 5.359530 5.276056 4.929758 5.473959 21 C 8.379158 6.405350 6.522896 6.142230 6.763211 22 C 9.258577 7.483821 7.588488 7.339790 7.878755 23 C 9.256348 7.670943 7.620079 7.537318 7.927662 24 C 8.367377 6.824716 6.587907 6.593402 6.867914 25 C 7.389774 5.626413 5.332741 5.231838 5.558188 26 C 3.299675 2.514486 1.523586 2.534743 2.994859 27 C 3.723692 3.582587 2.532686 3.619728 3.661338 28 C 4.385122 4.722756 3.806953 4.766762 4.653961 29 C 4.687402 5.081902 4.350867 5.121834 5.093160 30 C 4.351844 4.392866 3.848358 4.420316 4.634276 31 C 3.660863 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211567 6.628142 7.627442 33 H 1.081163 2.855968 3.585254 4.860599 5.904201 34 H 4.396459 2.661601 1.921874 2.470295 3.062320 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125459 5.740529 5.870941 4.948539 5.668875 37 H 8.624992 6.561813 6.816885 6.309140 7.040347 38 H 10.098298 8.346847 8.551354 8.271069 8.857043 39 H 8.614446 7.279895 6.928123 7.069156 7.210638 40 H 6.836599 5.136289 4.614060 4.607214 4.787264 41 H 4.017968 3.823911 2.724596 3.859939 3.813281 42 H 5.519587 6.129901 5.434732 6.172667 6.057263 43 H 4.997297 5.073673 4.697669 5.095514 5.347455 44 H 2.719168 1.091206 2.188448 2.810282 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068387 4.220114 2.782950 2.168384 1.092501 47 H 6.834456 4.707090 3.511156 2.170166 1.092915 48 H 5.862924 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468778 4.227289 0.000000 21 C 4.719467 3.025740 2.501359 3.715892 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451184 2.423804 25 C 4.158038 3.762391 2.485247 3.716611 1.401804 26 C 3.860727 6.240639 5.749269 10.281205 6.755867 27 C 4.868284 7.230037 6.544864 10.512412 7.360063 28 C 6.122626 8.522814 7.897537 11.846702 8.739653 29 C 6.573670 8.983916 8.545679 12.898015 9.538874 30 C 5.869155 8.214593 7.958940 12.719734 9.088215 31 C 4.527862 6.852912 6.606901 11.480081 7.760468 32 H 6.767802 7.946083 7.060195 8.903327 7.156335 33 H 5.721309 7.616529 7.214027 11.287440 8.078930 34 H 2.423585 4.171094 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825951 2.737579 2.728297 4.581547 2.162637 38 H 6.862969 5.066164 4.646267 2.673935 3.406737 39 H 6.183319 5.881613 4.632053 2.674488 3.407296 40 H 3.779749 4.033558 2.685835 4.591099 2.151776 41 H 4.885064 7.125894 6.264945 9.746826 6.893310 42 H 7.638030 10.050812 9.622254 13.915462 10.609270 43 H 6.515007 8.776603 8.662073 13.615030 9.866120 44 H 3.376883 5.133318 5.001524 9.872623 6.121882 45 H 2.554100 3.920885 3.531991 8.118965 4.475605 46 H 2.763860 4.791776 4.182565 8.565569 5.078200 47 H 2.689352 4.480402 4.393028 9.430164 5.579016 48 H 3.434340 5.703703 5.399249 10.233845 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030061 9.070269 9.022088 7.912746 6.702723 27 C 8.693434 9.600052 9.352072 8.129127 7.045204 28 C 10.076195 10.982964 10.710594 9.465826 8.406494 29 C 10.839136 11.845555 11.699429 10.509319 9.368638 30 C 10.323088 11.429524 11.446311 10.350870 9.121084 31 C 8.969723 10.100062 10.178343 9.135318 7.873667 32 H 7.939413 8.388160 8.110538 7.338951 6.830632 33 H 9.098649 10.063162 10.119269 9.214166 8.156394 34 H 5.101231 5.995534 5.840263 4.722340 3.528221 35 H 6.800796 8.069984 8.397441 7.540839 6.166303 36 H 2.928291 4.248912 5.272146 5.287043 4.290773 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244307 9.036272 8.657043 7.382028 6.399431 42 H 11.916429 12.911799 12.736760 11.526074 10.407390 43 H 11.054636 12.213274 12.313021 11.263435 10.001011 44 H 7.088721 8.245808 8.555166 7.777008 6.541155 45 H 5.419267 6.517974 6.812321 6.091309 4.901652 46 H 6.433285 7.420271 7.299581 6.144517 4.914679 47 H 6.774048 7.930383 8.086417 7.124059 5.812621 48 H 7.826013 8.928280 8.927715 7.816122 6.534655 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617320 5.600743 6.418599 7.181789 7.195466 33 H 3.147768 3.670809 4.079406 4.070076 3.593720 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210504 37 H 8.335500 9.140107 10.509898 11.159219 10.518717 38 H 10.049690 10.625041 12.010163 12.843374 12.381236 39 H 8.134243 8.165520 9.447830 10.583791 10.567404 40 H 5.881463 6.107335 7.446166 8.457379 8.301845 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651473 4.732551 5.438111 5.221122 47 H 4.004044 4.723082 5.635242 5.956356 5.402241 48 H 2.662849 3.187452 3.923814 4.232234 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025304 4.971946 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850812 8.751254 8.539602 5.213685 5.205115 37 H 9.141935 8.402613 9.278429 5.631292 6.814875 38 H 11.035713 9.148401 10.906021 7.020175 8.938937 39 H 9.429350 7.385147 9.487153 5.010259 8.078595 40 H 7.113842 6.458674 7.565415 2.740190 5.624263 41 H 3.368889 5.262734 4.234557 3.170632 4.520337 42 H 3.389604 7.961774 4.837053 6.929716 6.060441 43 H 2.135748 7.984900 4.096722 6.552637 4.572602 44 H 2.806356 5.153963 2.677132 3.641733 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246110 7.405609 6.244731 2.639686 3.062175 47 H 4.424435 8.587072 6.821990 3.871228 2.512316 48 H 3.062600 7.870496 5.725132 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305468 0.000000 38 H 4.707959 2.456687 0.000000 39 H 6.301621 4.959074 4.305455 0.000000 40 H 4.763434 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801841 10.083028 7.316485 5.416421 42 H 11.087517 12.242349 13.914922 11.559030 9.475975 43 H 9.723341 11.167072 13.133757 11.532188 9.223509 44 H 6.023994 7.103768 9.055170 8.290373 6.096545 45 H 4.826039 5.525870 7.338685 6.660661 4.587075 46 H 5.803182 6.868338 8.444965 6.372334 4.036993 47 H 5.371103 6.958226 8.858567 7.544041 5.157570 48 H 6.700432 8.105757 9.917397 8.081615 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393287 6.056407 4.762143 4.403924 47 H 4.891524 6.870334 5.982149 4.904016 4.822614 48 H 3.550592 5.129142 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614589276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000026 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2413 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000043 0.000000594 0.000000185 2 9 0.000000278 0.000001074 0.000000649 3 9 -0.000000332 0.000000511 -0.000000024 4 8 -0.000000141 0.000000008 -0.000000091 5 7 0.000000527 -0.000000090 0.000000377 6 7 0.000000751 -0.000000609 0.000000281 7 7 0.000000813 -0.000000433 0.000000576 8 7 -0.000000238 0.000000049 -0.000000193 9 7 -0.000000435 -0.000002029 -0.000001092 10 6 0.000000815 -0.000000634 0.000000318 11 6 0.000000965 0.000000007 0.000000555 12 6 0.000000377 0.000000111 0.000000414 13 6 0.000000057 0.000000313 0.000000158 14 6 -0.000000146 0.000000676 0.000000155 15 6 -0.000000506 0.000000743 -0.000000101 16 6 -0.000000023 0.000000332 0.000000025 17 6 -0.000000091 0.000000137 0.000000027 18 6 -0.000000206 -0.000000116 -0.000000162 19 6 -0.000000545 -0.000001634 -0.000001088 20 6 -0.000000210 -0.000000535 -0.000000303 21 6 -0.000000072 -0.000000749 -0.000000288 22 6 0.000000017 -0.000001168 -0.000000596 23 6 -0.000000362 -0.000001288 -0.000000726 24 6 -0.000000468 -0.000001158 -0.000000614 25 6 -0.000000285 -0.000000804 -0.000000547 26 6 0.000000012 0.000000569 0.000000266 27 6 -0.000000126 0.000000435 0.000000034 28 6 -0.000000126 0.000000618 0.000000133 29 6 -0.000000042 0.000000997 0.000000373 30 6 0.000000157 0.000001127 0.000000480 31 6 0.000000187 0.000000903 0.000000466 32 1 0.000000859 -0.000001013 0.000000261 33 1 0.000000793 0.000000224 0.000000702 34 1 -0.000000139 -0.000000110 -0.000000167 35 1 -0.000000020 0.000000848 0.000000323 36 1 -0.000000001 0.000000117 0.000000031 37 1 0.000000033 -0.000000542 -0.000000200 38 1 -0.000000066 -0.000001235 -0.000000564 39 1 -0.000000610 -0.000001279 -0.000000913 40 1 -0.000000495 -0.000000592 -0.000000603 41 1 -0.000000234 0.000000152 -0.000000128 42 1 -0.000000036 0.000001139 0.000000414 43 1 0.000000249 0.000001391 0.000000726 44 1 0.000000566 0.000000436 0.000000555 45 1 0.000000451 0.000000024 0.000000369 46 1 -0.000000680 0.000000532 -0.000000297 47 1 -0.000000671 0.000000969 -0.000000120 48 1 -0.000000555 0.000000983 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000040 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= 1.68D-11 DEPred=-1.06D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.17943260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.451284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976549 6.695304 2 9 0 -1.994932 10.815063 2.800228 3 9 0 2.386828 9.360409 -0.036205 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111858 11.203956 5.090588 6 7 0 2.122272 10.931487 5.941106 7 7 0 2.691557 12.622697 4.553001 8 7 0 -0.489684 7.380875 6.490439 9 7 0 3.765477 4.212463 11.970507 10 6 0 3.042661 11.807037 5.579354 11 6 0 1.468293 12.209233 4.271959 12 6 0 -0.110366 10.433909 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352873 8.342778 4.378976 15 6 0 -1.366032 7.118859 3.456108 16 6 0 -1.475979 7.894150 5.808420 17 6 0 -2.183958 7.277345 8.050467 18 6 0 -0.864673 7.031822 7.769171 19 6 0 2.980413 4.692540 11.260195 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115367 6.360402 10.059265 22 6 0 0.815475 5.786774 10.908721 23 6 0 2.015185 5.282243 10.387341 24 6 0 2.268708 5.360260 9.011656 25 6 0 1.328086 5.933250 8.170916 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289560 1.978183 28 6 0 1.299773 9.720093 0.665689 29 6 0 0.335906 10.505878 0.054370 30 6 0 -0.782583 10.869138 0.796871 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999942 11.861960 6.080452 33 1 0 0.813883 12.605662 3.508085 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211523 8.977194 4.142401 36 1 0 -2.733956 7.069977 8.957255 37 1 0 -1.029253 6.767107 10.479603 38 1 0 0.623762 5.734279 11.974970 39 1 0 3.197107 4.969630 8.608941 40 1 0 1.518952 5.987363 7.104987 41 1 0 1.958262 8.675602 2.423279 42 1 0 0.459448 10.823634 -0.974777 43 1 0 -1.569419 11.481995 0.371147 44 1 0 -0.941494 11.084445 4.839074 45 1 0 -0.251446 10.109595 6.148627 46 1 0 -0.485082 6.498887 3.638100 47 1 0 -2.260439 6.516992 3.635708 48 1 0 -1.365580 7.427192 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441305 3.879321 5.595374 2.844139 0.000000 6 N 5.930895 5.179772 6.185994 3.081552 1.348539 7 N 7.626723 5.320050 5.638811 4.495310 2.190268 8 N 2.553706 5.260900 7.402023 2.757637 4.374982 9 N 9.342828 12.683480 13.136330 9.004440 10.161494 10 C 7.211361 5.838227 6.160406 4.060328 2.081009 11 C 6.590727 4.012933 5.245930 3.808228 1.344537 12 C 4.083918 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262277 17 C 1.713058 6.333734 9.519743 4.973229 5.919592 18 C 2.540648 6.346715 8.770317 4.068561 5.337433 19 C 8.183196 11.567644 12.237238 7.970465 9.162647 20 C 3.979691 7.629874 9.467411 4.744954 6.048055 21 C 4.695276 8.721834 10.824950 6.069141 7.046549 22 C 6.069271 9.946343 11.620302 6.955151 7.955148 23 C 6.759253 10.210653 11.199102 6.757364 7.996142 24 C 6.292592 9.301363 9.893379 5.599377 7.131751 25 C 4.977813 7.982408 8.956740 4.461396 6.108643 26 C 5.260832 2.372493 3.623977 2.357389 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670855 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922374 2.342254 3.607692 4.795954 4.704998 31 C 5.602070 1.352690 4.066142 3.684555 3.675209 32 H 7.998602 6.913348 6.802455 4.783940 3.123112 33 H 6.772228 3.405400 5.056462 4.298938 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244363 10.599567 6.036984 6.843331 37 H 4.419137 8.734488 11.356805 6.573343 7.301470 38 H 6.765954 10.809617 12.669867 7.977465 8.806266 39 H 7.118197 9.739995 9.730059 5.786194 7.456132 40 H 4.921978 7.361047 7.945267 3.610314 5.606815 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595522 5.990102 6.112195 43 H 7.364055 2.554662 4.507654 5.765365 5.435041 44 H 4.146936 2.310669 6.149664 3.359328 2.072148 45 H 3.494181 3.840469 6.765642 2.719343 2.043445 46 H 4.204450 4.648768 5.471443 2.622217 5.176641 47 H 3.462241 4.386563 6.570012 3.939971 5.954553 48 H 4.608825 3.468109 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441950 6.430448 0.000000 9 N 9.176005 11.265200 7.627345 0.000000 10 C 1.320821 1.357194 5.735717 9.952228 0.000000 11 C 2.201448 1.321481 5.662893 11.335476 2.085588 12 C 2.431634 3.599816 3.369514 10.035491 3.470106 13 C 3.293712 4.409000 2.965450 10.001892 4.286420 14 C 4.606332 5.891130 2.475606 10.044320 5.723873 15 C 5.734075 6.925276 3.169195 10.357341 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028746 8.035901 2.305422 7.756030 7.344526 18 C 5.241283 7.365352 1.377538 6.858447 6.547155 19 C 8.243395 10.390249 6.482229 1.162473 9.104498 20 C 5.629724 7.866687 2.461138 5.389760 6.853450 21 C 6.546837 8.798529 3.730684 4.829849 7.727132 22 C 7.270006 9.520751 4.875019 3.508327 8.343026 23 C 7.189884 9.401025 5.085714 2.591209 8.169785 24 C 6.363041 8.532374 4.248312 3.508925 7.344429 25 C 5.530384 7.726388 2.867736 4.831033 6.645098 26 C 4.018410 4.363598 4.421631 11.335526 4.647801 27 C 4.390744 4.473070 5.177745 11.501341 4.770322 28 C 5.474852 5.047115 6.527006 12.814546 5.615790 29 C 6.166515 5.501609 7.202098 13.905515 6.288480 30 C 5.908064 5.408616 6.683597 13.778472 6.195505 31 C 4.902782 4.859090 5.358745 12.559741 5.424610 32 H 2.100201 2.150279 6.356489 9.657252 1.081898 33 H 3.230222 2.148906 6.155657 12.278855 3.145697 34 H 3.253206 5.037144 1.906146 8.155997 4.393945 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898649 8.925600 3.349417 7.712827 8.198735 37 H 6.918968 9.124526 4.072011 5.633688 8.123658 38 H 8.103333 10.334975 5.833620 3.490891 9.145128 39 H 6.619392 8.676155 4.888209 3.492344 7.480133 40 H 5.114975 7.205227 2.520747 5.645390 6.206275 41 H 4.182227 4.544557 4.920422 10.692764 4.576310 42 H 7.113793 6.226979 8.275438 14.906971 7.113135 43 H 6.704930 6.078242 7.445182 14.691915 6.964363 44 H 3.259530 3.955644 4.080143 10.965266 4.116266 45 H 2.520537 4.186044 2.760345 9.209024 3.749202 46 H 5.634720 6.959104 2.985592 9.629330 6.662574 47 H 6.634063 7.914754 3.468625 10.539991 7.738554 48 H 6.076981 6.932220 4.175831 11.318493 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206912 4.782681 4.811650 3.912250 4.669288 18 C 6.669243 4.379705 4.263926 3.667474 4.342976 19 C 10.374132 8.959118 8.918851 8.913629 9.256477 20 C 7.385882 5.359524 5.276054 4.929758 5.473959 21 C 8.379123 6.405318 6.522878 6.142225 6.763217 22 C 9.258550 7.483795 7.588473 7.339786 7.878760 23 C 9.256359 7.670941 7.620078 7.537317 7.927659 24 C 8.367426 6.824738 6.587922 6.593405 6.867905 25 C 7.389822 5.626438 5.332757 5.231842 5.558179 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619728 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081902 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613683 32 H 3.130573 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396475 2.661602 1.921875 2.470295 3.062318 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125444 5.740516 5.870936 4.948540 5.668881 37 H 8.624923 6.561757 6.816854 6.309129 7.040357 38 H 10.098249 8.346807 8.551331 8.271063 8.857051 39 H 8.614526 7.279936 6.928149 7.069162 7.210625 40 H 6.836686 5.136342 4.614095 4.607222 4.787247 41 H 4.017989 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997290 5.073673 4.697669 5.095515 5.347458 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281205 6.755866 27 C 4.868284 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522814 7.897536 11.846704 8.739653 29 C 6.573670 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214590 7.958938 12.719734 9.088214 31 C 4.527862 6.852909 6.606898 11.480080 7.760467 32 H 6.767808 7.946085 7.060204 8.903356 7.156349 33 H 5.721307 7.616512 7.214021 11.287451 8.078929 34 H 2.423585 4.171093 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737587 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779753 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515006 8.776600 8.662071 13.615030 9.866118 44 H 3.376876 5.133301 5.001512 9.872619 6.121873 45 H 2.554099 3.920873 3.531982 8.118961 4.475597 46 H 2.763860 4.791780 4.182566 8.565564 5.078199 47 H 2.689353 4.480412 4.393032 9.430162 5.579019 48 H 3.434340 5.703708 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070255 9.022088 7.912761 6.702739 27 C 8.693419 9.600040 9.352073 8.129142 7.045222 28 C 10.076181 10.982952 10.710595 9.465841 8.406510 29 C 10.839121 11.845542 11.699429 10.509333 9.368653 30 C 10.323072 11.429510 11.446310 10.350884 9.121099 31 C 8.969706 10.100048 10.178342 9.135332 7.873681 32 H 7.939386 8.388140 8.110563 7.339021 6.830699 33 H 9.098612 10.063133 10.119277 9.214210 8.156438 34 H 5.101217 5.995522 5.840263 4.722355 3.528240 35 H 6.800790 8.069980 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657045 7.382045 6.399449 42 H 11.916414 12.911786 12.736760 11.526089 10.407405 43 H 11.054620 12.213260 12.313020 11.263448 10.001025 44 H 7.088686 8.245779 8.555161 7.777027 6.541175 45 H 5.419231 6.517944 6.812316 6.091330 4.901676 46 H 6.433291 7.420275 7.299577 6.144505 4.914666 47 H 6.774064 7.930396 8.086416 7.124046 5.812605 48 H 7.826017 8.928282 8.927711 7.816115 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600729 6.418580 7.181768 7.195448 33 H 3.147787 3.670840 4.079437 4.070098 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294824 8.306288 9.593964 10.024511 9.210501 37 H 8.335470 9.140080 10.509871 11.159191 10.518687 38 H 10.049668 10.625021 12.010143 12.843353 12.381214 39 H 8.134270 8.165549 9.447858 10.583818 10.567429 40 H 5.881497 6.107369 7.446198 8.457409 8.301874 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651478 4.732557 5.438117 5.221128 47 H 4.004045 4.723084 5.635245 5.956358 5.402243 48 H 2.662850 3.187453 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025313 4.971965 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850808 8.751255 8.539579 5.213684 5.205115 37 H 9.141904 8.402550 9.278358 5.631267 6.814863 38 H 11.035690 9.148355 10.905970 7.020157 8.938930 39 H 9.429375 7.385256 9.487227 5.010285 8.078603 40 H 7.113871 6.458782 7.565494 2.740233 5.624273 41 H 3.368889 5.262722 4.234592 3.170632 4.520337 42 H 3.389604 7.961751 4.837075 6.929716 6.060440 43 H 2.135748 7.984881 4.096723 6.552637 4.572602 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024761 46 H 4.246115 7.405611 6.244750 2.639683 3.062176 47 H 4.424437 8.587074 6.821997 3.871227 2.512315 48 H 3.062603 7.870491 5.725147 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801815 10.083009 7.316515 5.416458 42 H 11.087516 12.242322 13.914901 11.559057 9.476004 43 H 9.723338 11.167042 13.133735 11.532213 9.223536 44 H 6.023976 7.103708 9.055126 8.290409 6.096589 45 H 4.826026 5.525808 7.338641 6.660699 4.587126 46 H 5.803187 6.868349 8.444973 6.372316 4.036969 47 H 5.371115 6.958252 8.858586 7.544017 5.157538 48 H 6.700438 8.105763 9.917402 8.081604 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393293 6.056412 4.762141 4.403924 47 H 4.891526 6.870336 5.982150 4.904012 4.822616 48 H 3.550591 5.129145 4.542112 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613146646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000029 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 758. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000054 0.000000585 0.000000235 2 9 0.000000368 0.000001029 0.000000607 3 9 -0.000000264 0.000000481 -0.000000074 4 8 -0.000000107 -0.000000021 -0.000000064 5 7 0.000000859 -0.000000222 0.000000577 6 7 0.000000326 -0.000000310 0.000000047 7 7 0.000001214 -0.000000225 0.000000397 8 7 -0.000000190 -0.000000007 -0.000000058 9 7 -0.000000420 -0.000002051 -0.000001086 10 6 0.000000809 -0.000000894 0.000000527 11 6 0.000000370 -0.000000345 0.000000666 12 6 0.000000590 0.000000328 0.000000376 13 6 0.000000027 0.000000396 0.000000141 14 6 -0.000000155 0.000000541 0.000000074 15 6 -0.000000559 0.000000822 -0.000000099 16 6 -0.000000108 0.000000375 0.000000166 17 6 -0.000000044 0.000000140 0.000000031 18 6 -0.000000030 -0.000000104 -0.000000306 19 6 -0.000000446 -0.000001652 -0.000000981 20 6 -0.000000203 -0.000000547 -0.000000413 21 6 -0.000000129 -0.000000712 -0.000000405 22 6 -0.000000255 -0.000001100 -0.000000513 23 6 -0.000000202 -0.000001392 -0.000000692 24 6 -0.000000430 -0.000001086 -0.000000801 25 6 -0.000000477 -0.000000665 -0.000000588 26 6 0.000000035 0.000000546 0.000000160 27 6 -0.000000204 0.000000430 0.000000135 28 6 -0.000000179 0.000000646 0.000000145 29 6 0.000000002 0.000000981 0.000000324 30 6 0.000000090 0.000001124 0.000000620 31 6 0.000000154 0.000000890 0.000000496 32 1 0.000000927 -0.000000983 0.000000266 33 1 0.000000843 0.000000293 0.000000654 34 1 -0.000000144 -0.000000117 -0.000000145 35 1 -0.000000004 0.000000878 0.000000318 36 1 -0.000000076 0.000000111 0.000000019 37 1 0.000000038 -0.000000628 -0.000000186 38 1 -0.000000098 -0.000001282 -0.000000520 39 1 -0.000000554 -0.000001255 -0.000000925 40 1 -0.000000439 -0.000000582 -0.000000528 41 1 -0.000000261 0.000000164 -0.000000128 42 1 -0.000000038 0.000001149 0.000000389 43 1 0.000000247 0.000001401 0.000000701 44 1 0.000000580 0.000000399 0.000000631 45 1 0.000000454 0.000000016 0.000000273 46 1 -0.000000656 0.000000536 -0.000000287 47 1 -0.000000654 0.000000963 -0.000000128 48 1 -0.000000554 0.000000957 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000060 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 4.64D-11 DEPred=-1.45D-11 R=-3.20D+00 Trust test=-3.20D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.32999668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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-0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.817471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976547 6.695307 2 9 0 -1.994934 10.815071 2.800229 3 9 0 2.386811 9.360389 -0.036214 4 8 0 1.081045 8.426432 4.479426 5 7 0 1.111871 11.203951 5.090587 6 7 0 2.122269 10.931484 5.941125 7 7 0 2.691600 12.622655 4.552992 8 7 0 -0.489686 7.380889 6.490444 9 7 0 3.765489 4.212483 11.970507 10 6 0 3.042677 11.807011 5.579367 11 6 0 1.468333 12.209204 4.271942 12 6 0 -0.110361 10.433918 5.116123 13 6 0 -0.055276 9.193685 4.184159 14 6 0 -1.352879 8.342789 4.378982 15 6 0 -1.366048 7.118870 3.456114 16 6 0 -1.475983 7.894161 5.808426 17 6 0 -2.183963 7.277339 8.050467 18 6 0 -0.864676 7.031824 7.769173 19 6 0 2.980422 4.692556 11.260195 20 6 0 0.122897 6.437264 8.679398 21 6 0 -0.115398 6.360338 10.059258 22 6 0 0.815446 5.786714 10.908712 23 6 0 2.015191 5.282254 10.387342 24 6 0 2.268743 5.360337 9.011667 25 6 0 1.328117 5.933323 8.170926 26 6 0 0.068876 9.646685 2.734783 27 6 0 1.185272 9.289552 1.978179 28 6 0 1.299760 9.720080 0.665682 29 6 0 0.335895 10.505868 0.054364 30 6 0 -0.782590 10.869135 0.796868 31 6 0 -0.895176 10.438615 2.108431 32 1 0 3.999952 11.861930 6.080478 33 1 0 0.813941 12.605627 3.508050 34 1 0 0.898235 7.980071 5.329393 35 1 0 -2.211527 8.977209 4.142410 36 1 0 -2.733963 7.069967 8.957253 37 1 0 -1.029313 6.766985 10.479591 38 1 0 0.623709 5.734166 11.974955 39 1 0 3.197168 4.969763 8.608958 40 1 0 1.519008 5.987485 7.105005 41 1 0 1.958250 8.675593 2.423274 42 1 0 0.459434 10.823620 -0.974784 43 1 0 -1.569425 11.481994 0.371143 44 1 0 -0.941482 11.084462 4.839066 45 1 0 -0.251448 10.109608 6.148623 46 1 0 -0.485098 6.498897 3.638101 47 1 0 -2.260455 6.517005 3.635719 48 1 0 -1.365602 7.427203 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916187 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792526 0.000000 5 N 5.441319 3.879331 5.595380 2.844131 0.000000 6 N 5.930895 5.179782 6.186025 3.081558 1.348539 7 N 7.626739 5.320069 5.638802 4.495285 2.190268 8 N 2.553705 5.260900 7.402022 2.757635 4.374973 9 N 9.342830 12.683479 13.136325 9.004438 10.161477 10 C 7.211365 5.838243 6.160428 4.060319 2.081009 11 C 6.590749 4.012950 5.245908 3.808202 1.344537 12 C 4.083935 3.010026 5.825367 2.419676 1.444803 13 C 4.031227 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712544 3.806256 5.595061 2.957220 5.049700 16 C 1.734644 4.224959 7.157570 2.930520 4.262275 17 C 1.713058 6.333742 9.519742 4.973232 5.919603 18 C 2.540648 6.346720 8.770316 4.068562 5.337434 19 C 8.183198 11.567644 12.237234 7.970463 9.162631 20 C 3.979691 7.629877 9.467410 4.744955 6.048052 21 C 4.695274 8.721858 10.824967 6.069163 7.046592 22 C 6.069270 9.946362 11.620317 6.955169 7.955181 23 C 6.759254 10.210654 11.199099 6.757363 7.996130 24 C 6.292595 9.301345 9.893356 5.599354 7.131692 25 C 4.977817 7.982389 8.956717 4.461369 6.108582 26 C 5.260836 2.372492 3.623977 2.357390 3.010437 27 C 6.418394 3.621696 2.346591 2.648033 3.654777 28 C 7.588154 4.075574 1.343024 4.033113 4.670862 29 C 7.835312 3.614989 2.350868 4.945754 5.143248 30 C 6.922379 2.342254 3.607692 4.795954 4.705009 31 C 5.602076 1.352690 4.066142 3.684555 3.675218 32 H 7.998601 6.913364 6.802489 4.783935 3.123112 33 H 6.772260 3.405418 5.056411 4.298905 2.134920 34 H 4.097114 4.775387 5.736800 0.977293 3.239764 35 H 2.843511 2.286067 6.225146 3.355290 4.111252 36 H 2.447739 7.244372 10.599566 6.036988 6.843345 37 H 4.419133 8.734531 11.356839 6.573382 7.301554 38 H 6.765951 10.809648 12.669893 7.977493 8.806325 39 H 7.118201 9.739963 9.730019 5.786153 7.456037 40 H 4.921985 7.361010 7.945223 3.610254 5.606706 41 H 6.555323 4.510779 2.588763 2.249296 3.771407 42 H 8.869011 4.502745 2.595523 5.990102 6.112205 43 H 7.364062 2.554662 4.507654 5.765366 5.435054 44 H 4.146964 2.310669 6.149660 3.359328 2.072149 45 H 3.494194 3.840465 6.765645 2.719345 2.043444 46 H 4.204441 4.648763 5.471434 2.622218 5.176636 47 H 3.462225 4.386561 6.570008 3.939972 5.954552 48 H 4.608816 3.468102 4.877588 3.358020 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441935 6.430430 0.000000 9 N 9.175979 11.265158 7.627346 0.000000 10 C 1.320821 1.357195 5.735697 9.952185 0.000000 11 C 2.201448 1.321481 5.662881 11.335447 2.085588 12 C 2.431633 3.599816 3.369516 10.035489 3.470106 13 C 3.293718 4.408992 2.965450 10.001891 4.286420 14 C 4.606332 5.891125 2.475607 10.044321 5.723869 15 C 5.734079 6.925265 3.169199 10.357347 6.776705 16 C 4.710664 6.426782 1.304369 8.888139 5.981735 17 C 6.028743 8.035911 2.305422 7.756032 7.344525 18 C 5.241273 7.365346 1.377538 6.858449 6.547142 19 C 8.243370 10.390210 6.482230 1.162473 9.104458 20 C 5.629710 7.866672 2.461138 5.389761 6.853429 21 C 6.546873 8.798569 3.730690 4.829849 7.727167 22 C 7.270032 9.520779 4.875024 3.508328 8.343049 23 C 7.189862 9.400993 5.085715 2.591209 8.169750 24 C 6.362967 8.532283 4.248308 3.508925 7.344335 25 C 5.530308 7.726300 2.867730 4.831033 6.645007 26 C 4.018428 4.363596 4.421631 11.335524 4.647813 27 C 4.390769 4.473060 5.177743 11.501338 4.770337 28 C 5.474881 5.047111 6.527004 12.814543 5.615811 29 C 6.166542 5.501617 7.202098 13.905512 6.288506 30 C 5.908086 5.408632 6.683597 13.778471 6.195529 31 C 4.902799 4.859102 5.358745 12.559739 5.424628 32 H 2.100201 2.150279 6.356466 9.657198 1.081898 33 H 3.230222 2.148906 6.155649 12.278831 3.145697 34 H 3.253201 5.037117 1.906144 8.155996 4.393927 35 H 5.082947 6.123603 3.320578 10.941044 6.138346 36 H 6.898647 8.925615 3.349417 7.712833 8.198736 37 H 6.919045 9.124618 4.072022 5.633687 8.123741 38 H 8.103388 10.335037 5.833626 3.490891 9.145185 39 H 6.619279 8.676014 4.888202 3.492346 7.479990 40 H 5.114847 7.205083 2.520736 5.645390 6.206128 41 H 4.182251 4.544535 4.920419 10.692760 4.576318 42 H 7.113822 6.226989 8.275437 14.906968 7.113164 43 H 6.704951 6.078265 7.445182 14.691914 6.964389 44 H 3.259526 3.955650 4.080150 10.965269 4.116267 45 H 2.520529 4.186045 2.760346 9.209028 3.749198 46 H 5.634724 6.959084 2.985598 9.629339 6.662567 47 H 6.634063 7.914746 3.468627 10.539996 7.738549 48 H 6.076991 6.932214 4.175835 11.318500 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379711 1.552343 0.000000 14 C 4.787469 2.541662 1.563890 0.000000 15 C 5.883093 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965564 2.519010 1.503241 2.479220 17 C 7.206928 4.782697 4.811656 3.912249 4.669280 18 C 6.669244 4.379715 4.263930 3.667475 4.342975 19 C 10.374106 8.959118 8.918851 8.913630 9.256483 20 C 7.385875 5.359531 5.276056 4.929759 5.473960 21 C 8.379168 6.405362 6.522902 6.142232 6.763209 22 C 9.258583 7.483830 7.588493 7.339792 7.878755 23 C 9.256339 7.670943 7.620079 7.537319 7.927664 24 C 8.367354 6.824706 6.587901 6.593401 6.867918 25 C 7.389751 5.626402 5.332734 5.231837 5.558192 26 C 3.299673 2.514487 1.523586 2.534743 2.994858 27 C 3.723686 3.582587 2.532686 3.619727 3.661337 28 C 4.385118 4.722756 3.806953 4.766762 4.653959 29 C 4.687402 5.081902 4.350867 5.121834 5.093159 30 C 4.351848 4.392866 3.848358 4.420316 4.634275 31 C 3.660866 3.108402 2.562017 3.123680 3.613679 32 H 3.130574 4.456891 5.211567 6.628140 7.627441 33 H 1.081163 2.855968 3.585249 4.860598 5.904197 34 H 4.396451 2.661600 1.921874 2.470296 3.062322 35 H 4.899382 2.735875 2.167493 1.093495 2.153895 36 H 8.125465 5.740534 5.870943 4.948539 5.668872 37 H 8.625015 6.561833 6.816897 6.309143 7.040343 38 H 10.098312 8.346862 8.551362 8.271071 8.857041 39 H 8.614411 7.279879 6.928113 7.069154 7.210645 40 H 6.836563 5.136269 4.614046 4.607211 4.787273 41 H 4.017959 3.823911 2.724596 3.859939 3.813280 42 H 5.519588 6.129901 5.434732 6.172666 6.057261 43 H 4.997304 5.073673 4.697669 5.095514 5.347453 44 H 2.719170 1.091206 2.188448 2.810284 4.221224 45 H 3.299679 1.091393 2.176355 2.732478 4.175698 46 H 6.068382 4.220115 2.782949 2.168384 1.092501 47 H 6.834455 4.707091 3.511156 2.170166 1.092915 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719468 3.025738 2.501359 3.715891 1.402396 22 C 5.975358 4.403179 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942205 3.762442 2.451183 2.423804 25 C 4.158037 3.762393 2.485247 3.716610 1.401804 26 C 3.860727 6.240640 5.749270 10.281204 6.755868 27 C 4.868284 7.230037 6.544864 10.512410 7.360063 28 C 6.122625 8.522815 7.897537 11.846701 8.739652 29 C 6.573670 8.983917 8.545679 12.898014 9.538874 30 C 5.869155 8.214594 7.958941 12.719733 9.088216 31 C 4.527863 6.852914 6.606902 11.480080 7.760469 32 H 6.767796 7.946078 7.060186 8.903305 7.156322 33 H 5.721310 7.616537 7.214028 11.287431 8.078928 34 H 2.423584 4.171094 3.155876 7.093495 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825953 2.737575 2.728298 4.581546 2.162637 38 H 6.862970 5.066162 4.646267 2.673935 3.406737 39 H 6.183318 5.881615 4.632053 2.674488 3.407296 40 H 3.779748 4.033561 2.685835 4.591098 2.151776 41 H 4.885063 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050812 9.622254 13.915461 10.609269 43 H 6.515007 8.776605 8.662074 13.615029 9.866121 44 H 3.376888 5.133327 5.001530 9.872623 6.121887 45 H 2.554100 3.920890 3.531995 8.118966 4.475608 46 H 2.763860 4.791774 4.182565 8.565572 5.078202 47 H 2.689351 4.480397 4.393026 9.430166 5.579016 48 H 3.434340 5.703701 5.399249 10.233848 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030066 9.070274 9.022088 7.912740 6.702716 27 C 8.693439 9.600057 9.352072 8.129120 7.045198 28 C 10.076199 10.982968 10.710594 9.465819 8.406487 29 C 10.839141 11.845559 11.699428 10.509313 9.368632 30 C 10.323094 11.429529 11.446310 10.350865 9.121078 31 C 8.969729 10.100067 10.178343 9.135313 7.873661 32 H 7.939415 8.388157 8.110518 7.338914 6.830598 33 H 9.098661 10.063170 10.119262 9.214145 8.156374 34 H 5.101236 5.995538 5.840262 4.722334 3.528214 35 H 6.800798 8.069986 8.397441 7.540838 6.166301 36 H 2.928288 4.248910 5.272147 5.287046 4.290777 37 H 1.085026 2.132653 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244311 9.036276 8.657042 7.382022 6.399424 42 H 11.916434 12.911803 12.736759 11.526068 10.407384 43 H 11.054642 12.213279 12.313021 11.263430 10.001006 44 H 7.088735 8.245820 8.555168 7.777001 6.541148 45 H 5.419280 6.517985 6.812323 6.091301 4.901642 46 H 6.433283 7.420270 7.299584 6.144523 4.914686 47 H 6.774043 7.930380 8.086419 7.124066 5.812628 48 H 7.826012 8.928280 8.927717 7.816127 6.534659 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617326 5.600751 6.418611 7.181801 7.195477 33 H 3.147761 3.670796 4.079393 4.070069 3.593720 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294828 8.306289 9.593965 10.024514 9.210506 37 H 8.335511 9.140117 10.509907 11.159229 10.518728 38 H 10.049697 10.625049 12.010170 12.843382 12.381244 39 H 8.134233 8.165509 9.447819 10.583781 10.567394 40 H 5.881451 6.107321 7.446154 8.457368 8.301834 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741539 3.991173 4.929690 4.985964 4.051047 45 H 3.459944 4.486565 5.711446 6.135307 5.431416 46 H 3.321361 3.651470 4.732548 5.438108 5.221119 47 H 4.004043 4.723081 5.635241 5.956355 5.402240 48 H 2.662849 3.187452 3.923813 4.232232 3.844711 31 32 33 34 35 31 C 0.000000 32 H 6.462604 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025297 4.971938 0.000000 35 H 2.829409 7.117597 4.766685 3.474742 0.000000 36 H 7.850814 8.751249 8.539612 5.213686 5.205115 37 H 9.141946 8.402629 9.278454 5.631301 6.814879 38 H 11.035721 9.148408 10.906037 7.020181 8.938940 39 H 9.429341 7.385096 9.487120 5.010249 8.078593 40 H 7.113830 6.458626 7.565382 2.740174 5.624261 41 H 3.368889 5.262740 4.234542 3.170632 4.520337 42 H 3.389604 7.961788 4.837047 6.929716 6.060441 43 H 2.135748 7.984912 4.096726 6.552637 4.572603 44 H 2.806355 5.153963 2.677136 3.641734 2.557119 45 H 4.104361 4.598878 3.786527 2.554963 3.024753 46 H 4.246108 7.405607 6.244723 2.639688 3.062175 47 H 4.424434 8.587070 6.821988 3.871229 2.512317 48 H 3.062598 7.870499 5.725128 3.737177 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707955 2.456686 0.000000 39 H 6.301625 4.959074 4.305455 0.000000 40 H 4.763439 4.299929 4.958038 2.472621 0.000000 41 H 8.202913 8.801850 10.083035 7.316473 5.416406 42 H 11.087518 12.242359 13.914929 11.559020 9.475963 43 H 9.723343 11.167083 13.133765 11.532179 9.223499 44 H 6.024004 7.103791 9.055186 8.290359 6.096529 45 H 4.826044 5.525892 7.338701 6.660646 4.587055 46 H 5.803180 6.868335 8.444963 6.372343 4.037005 47 H 5.371098 6.958217 8.858560 7.544051 5.157584 48 H 6.700429 8.105755 9.917396 8.081621 5.697172 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477404 5.985939 4.529313 0.000000 45 H 4.562608 7.194310 6.082744 1.772407 0.000000 46 H 3.490525 6.393284 6.056404 4.762144 4.403925 47 H 4.891523 6.870332 5.982147 4.904018 4.822613 48 H 3.550593 5.129140 4.542105 4.412099 4.736097 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616063034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000038 -0.000010 0.000017 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2386 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1355. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000076 0.000000612 0.000000144 2 9 0.000000250 0.000001092 0.000000663 3 9 -0.000000350 0.000000520 -0.000000011 4 8 -0.000000165 0.000000016 -0.000000093 5 7 0.000000561 0.000000040 0.000000302 6 7 0.000000849 -0.000000715 0.000000348 7 7 0.000000625 -0.000000451 0.000000544 8 7 -0.000000297 0.000000046 -0.000000135 9 7 -0.000000454 -0.000002013 -0.000001107 10 6 0.000000828 -0.000000640 0.000000349 11 6 0.000001045 0.000000089 0.000000485 12 6 0.000000307 0.000000057 0.000000431 13 6 0.000000077 0.000000260 0.000000149 14 6 -0.000000147 0.000000720 0.000000163 15 6 -0.000000486 0.000000726 -0.000000100 16 6 0.000000027 0.000000339 -0.000000063 17 6 -0.000000040 0.000000123 0.000000028 18 6 -0.000000198 -0.000000147 -0.000000101 19 6 -0.000000406 -0.000001733 -0.000000968 20 6 -0.000000249 -0.000000518 -0.000000287 21 6 -0.000000069 -0.000000746 -0.000000311 22 6 -0.000000024 -0.000001136 -0.000000588 23 6 -0.000000443 -0.000001237 -0.000000769 24 6 -0.000000472 -0.000001159 -0.000000697 25 6 -0.000000276 -0.000000822 -0.000000532 26 6 0.000000013 0.000000576 0.000000298 27 6 -0.000000106 0.000000439 0.000000004 28 6 -0.000000115 0.000000606 0.000000142 29 6 -0.000000051 0.000001006 0.000000381 30 6 0.000000171 0.000001133 0.000000439 31 6 0.000000198 0.000000899 0.000000459 32 1 0.000000856 -0.000001012 0.000000259 33 1 0.000000830 0.000000185 0.000000759 34 1 -0.000000137 -0.000000100 -0.000000183 35 1 -0.000000029 0.000000841 0.000000325 36 1 0.000000020 0.000000115 0.000000036 37 1 0.000000036 -0.000000524 -0.000000200 38 1 -0.000000053 -0.000001231 -0.000000558 39 1 -0.000000606 -0.000001292 -0.000000905 40 1 -0.000000504 -0.000000595 -0.000000620 41 1 -0.000000226 0.000000149 -0.000000134 42 1 -0.000000035 0.000001136 0.000000423 43 1 0.000000250 0.000001389 0.000000733 44 1 0.000000556 0.000000438 0.000000530 45 1 0.000000439 0.000000026 0.000000410 46 1 -0.000000687 0.000000531 -0.000000300 47 1 -0.000000679 0.000000971 -0.000000115 48 1 -0.000000556 0.000000991 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000595 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 0.000000058 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.41D-11 DEPred=-2.82D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.43965965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373701D-03 Quartic linear search produced a step of -0.26179. 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 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 -0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.56473 0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 -0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 -0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 -0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 -0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 -0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 -0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11180 0.00000 0.00000 -0.00000 0.00000 2.11181 A5 2.25689 -0.00000 -0.00000 0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 -0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 -0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 0.00000 2.01002 A10 2.12159 -0.00000 -0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 -0.00000 0.00000 1.91710 A22 1.92663 0.00000 -0.00000 0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 -0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 -0.00000 -0.00000 -0.00000 1.90759 A25 1.91396 0.00000 -0.00000 0.00000 -0.00000 1.91396 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 -0.00000 0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 -0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 0.00000 -0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A44 2.24916 -0.00000 -0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 0.00000 1.98996 A46 2.08841 0.00000 -0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 -0.00000 0.00000 -0.00000 2.20472 A48 2.11497 0.00000 -0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 0.00000 2.07518 A51 2.10847 -0.00000 -0.00000 0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 -0.00000 0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A54 2.09003 0.00000 -0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 -0.00000 0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A60 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 -0.00000 0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A63 2.10857 -0.00000 -0.00000 0.00000 -0.00000 2.10857 A64 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 -0.00000 0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 -0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 -0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 -0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 0.00000 -0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 -0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11755 0.00000 0.00000 0.00000 0.00001 3.11756 D3 0.00669 -0.00000 -0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 -0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 -0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10846 -0.00000 -0.00000 -0.00000 -0.00000 -3.10847 D13 0.04393 -0.00000 -0.00000 -0.00000 -0.00000 0.04392 D14 -1.56103 0.00000 0.00000 -0.00000 0.00000 -1.56103 D15 2.57658 0.00000 0.00001 -0.00000 0.00000 2.57658 D16 0.53643 0.00000 0.00001 -0.00000 0.00000 0.53644 D17 1.54050 0.00000 0.00001 -0.00000 0.00000 1.54050 D18 -0.60508 0.00000 0.00001 -0.00000 0.00000 -0.60507 D19 -2.64522 0.00000 0.00001 -0.00000 0.00000 -2.64522 D20 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 -0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12468 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0.00485 0.00000 -0.00000 0.00000 0.00000 0.00485 D101 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D123 -0.00395 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-1.303951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976560 6.695310 2 9 0 -1.994935 10.815066 2.800226 3 9 0 2.386817 9.360397 -0.036211 4 8 0 1.081048 8.426432 4.479426 5 7 0 1.111865 11.203953 5.090587 6 7 0 2.122265 10.931488 5.941124 7 7 0 2.691586 12.622668 4.552996 8 7 0 -0.489686 7.380882 6.490442 9 7 0 3.765484 4.212469 11.970504 10 6 0 3.042668 11.807022 5.579368 11 6 0 1.468321 12.209211 4.271946 12 6 0 -0.110364 10.433915 5.116122 13 6 0 -0.055275 9.193682 4.184158 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366042 7.118864 3.456113 16 6 0 -1.475980 7.894158 5.808424 17 6 0 -2.183958 7.277354 8.050472 18 6 0 -0.864673 7.031827 7.769174 19 6 0 2.980418 4.692545 11.260193 20 6 0 0.122898 6.437264 8.679398 21 6 0 -0.115389 6.360353 10.059260 22 6 0 0.815453 5.786726 10.908714 23 6 0 2.015189 5.282247 10.387341 24 6 0 2.268733 5.360315 9.011663 25 6 0 1.328110 5.933304 8.170924 26 6 0 0.068877 9.646684 2.734782 27 6 0 1.185275 9.289555 1.978179 28 6 0 1.299765 9.720084 0.665684 29 6 0 0.335898 10.505869 0.054364 30 6 0 -0.782589 10.869134 0.796867 31 6 0 -0.895175 10.438612 2.108430 32 1 0 3.999943 11.861944 6.080478 33 1 0 0.813926 12.605633 3.508055 34 1 0 0.898237 7.980069 5.329391 35 1 0 -2.211526 8.977202 4.142407 36 1 0 -2.733955 7.069991 8.957261 37 1 0 -1.029296 6.767015 10.479595 38 1 0 0.623722 5.734190 11.974958 39 1 0 3.197151 4.969725 8.608952 40 1 0 1.518994 5.987455 7.105000 41 1 0 1.958255 8.675597 2.423275 42 1 0 0.459438 10.823623 -0.974783 43 1 0 -1.569425 11.481991 0.371142 44 1 0 -0.941488 11.084457 4.839065 45 1 0 -0.251450 10.109605 6.148623 46 1 0 -0.485091 6.498893 3.638101 47 1 0 -2.260448 6.516998 3.635718 48 1 0 -1.365595 7.427197 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441304 3.879329 5.595379 2.844132 0.000000 6 N 5.930883 5.179781 6.186020 3.081558 1.348539 7 N 7.626724 5.320066 5.638805 4.495291 2.190268 8 N 2.553705 5.260902 7.402023 2.757637 4.374978 9 N 9.342830 12.683482 13.136328 9.004440 10.161486 10 C 7.211352 5.838241 6.160426 4.060322 2.081009 11 C 6.590733 4.012947 5.245912 3.808207 1.344537 12 C 4.083920 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002811 5.874926 2.437432 3.842867 15 C 3.712552 3.806258 5.595065 2.957220 5.049701 16 C 1.734644 4.224958 7.157571 2.930519 4.262274 17 C 1.713058 6.333737 9.519742 4.973230 5.919590 18 C 2.540648 6.346718 8.770317 4.068562 5.337430 19 C 8.183198 11.567646 12.237236 7.970466 9.162639 20 C 3.979691 7.629877 9.467411 4.744956 6.048052 21 C 4.695274 8.721854 10.824964 6.069159 7.046583 22 C 6.069270 9.946360 11.620314 6.955166 7.955175 23 C 6.759254 10.210656 11.199101 6.757365 7.996136 24 C 6.292595 9.301351 9.893363 5.599361 7.131710 25 C 4.977816 7.982394 8.956723 4.461377 6.108598 26 C 5.260832 2.372492 3.623977 2.357390 3.010437 27 C 6.418392 3.621696 2.346591 2.648033 3.654777 28 C 7.588153 4.075574 1.343024 4.033113 4.670861 29 C 7.835309 3.614989 2.350868 4.945754 5.143247 30 C 6.922375 2.342254 3.607692 4.795954 4.705008 31 C 5.602071 1.352690 4.066142 3.684555 3.675217 32 H 7.998589 6.913362 6.802485 4.783938 3.123112 33 H 6.772242 3.405415 5.056419 4.298911 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239767 35 H 2.843509 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244364 10.599566 6.036985 6.843328 37 H 4.419134 8.734523 11.356833 6.573374 7.301534 38 H 6.765951 10.809643 12.669888 7.977488 8.806313 39 H 7.118201 9.739972 9.730030 5.786165 7.456065 40 H 4.921983 7.361019 7.945235 3.610269 5.606733 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112203 43 H 7.364057 2.554662 4.507654 5.765365 5.435052 44 H 4.146947 2.310669 6.149660 3.359328 2.072149 45 H 3.494178 3.840465 6.765644 2.719345 2.043445 46 H 4.204450 4.648765 5.471438 2.622218 5.176638 47 H 3.462237 4.386562 6.570012 3.939972 5.954552 48 H 4.608822 3.468105 4.877592 3.358019 5.253495 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430436 0.000000 9 N 9.175992 11.265174 7.627345 0.000000 10 C 1.320821 1.357195 5.735704 9.952202 0.000000 11 C 2.201448 1.321481 5.662886 11.335460 2.085588 12 C 2.431634 3.599816 3.369518 10.035494 3.470106 13 C 3.293718 4.408994 2.965452 10.001894 4.286421 14 C 4.606332 5.891126 2.475607 10.044321 5.723870 15 C 5.734079 6.925269 3.169196 10.357343 6.776707 16 C 4.710664 6.426781 1.304369 8.888139 5.981735 17 C 6.028732 8.035898 2.305422 7.756032 7.344513 18 C 5.241271 7.365343 1.377538 6.858448 6.547141 19 C 8.243381 10.390225 6.482230 1.162473 9.104473 20 C 5.629712 7.866675 2.461139 5.389761 6.853433 21 C 6.546864 8.798559 3.730689 4.829848 7.727158 22 C 7.270027 9.520774 4.875023 3.508327 8.343044 23 C 7.189871 9.401004 5.085714 2.591209 8.169762 24 C 6.362990 8.532309 4.248308 3.508925 7.344363 25 C 5.530328 7.726322 2.867731 4.831033 6.645031 26 C 4.018426 4.363597 4.421632 11.335527 4.647813 27 C 4.390766 4.473063 5.177745 11.501341 4.770336 28 C 5.474877 5.047114 6.527006 12.814545 5.615809 29 C 6.166538 5.501617 7.202099 13.905515 6.288503 30 C 5.908083 5.408630 6.683598 13.778473 6.195526 31 C 4.902797 4.859100 5.358746 12.559742 5.424626 32 H 2.100201 2.150279 6.356474 9.657218 1.081898 33 H 3.230222 2.148906 6.155652 12.278842 3.145697 34 H 3.253204 5.037124 1.906146 8.155998 4.393933 35 H 5.082948 6.123602 3.320578 10.941044 6.138346 36 H 6.898632 8.925596 3.349417 7.712832 8.198720 37 H 6.919025 9.124594 4.072021 5.633687 8.123718 38 H 8.103375 10.335023 5.833626 3.490891 9.145171 39 H 6.619313 8.676054 4.888203 3.492345 7.480031 40 H 5.114881 7.205119 2.520736 5.645390 6.206166 41 H 4.182248 4.544541 4.920421 10.692763 4.576319 42 H 7.113817 6.226989 8.275439 14.906971 7.113160 43 H 6.704948 6.078261 7.445184 14.691916 6.964386 44 H 3.259527 3.955648 4.080151 10.965274 4.116266 45 H 2.520530 4.186045 2.760349 9.209033 3.749199 46 H 5.634725 6.959090 2.985594 9.629334 6.662570 47 H 6.634063 7.914749 3.468623 10.539989 7.738551 48 H 6.076991 6.932217 4.175833 11.318496 6.976725 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379714 1.552343 0.000000 14 C 4.787470 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445122 2.965561 2.519009 1.503241 2.479220 17 C 7.206915 4.782685 4.811652 3.912249 4.669286 18 C 6.669241 4.379711 4.263928 3.667475 4.342976 19 C 10.374117 8.959122 8.918853 8.913630 9.256479 20 C 7.385876 5.359530 5.276056 4.929759 5.473959 21 C 8.379158 6.405353 6.522898 6.142231 6.763211 22 C 9.258577 7.483824 7.588490 7.339791 7.878755 23 C 9.256347 7.670946 7.620081 7.537318 7.927661 24 C 8.367375 6.824717 6.587908 6.593401 6.867912 25 C 7.389770 5.626413 5.332741 5.231838 5.558187 26 C 3.299676 2.514486 1.523586 2.534743 2.994860 27 C 3.723690 3.582587 2.532686 3.619728 3.661339 28 C 4.385121 4.722756 3.806953 4.766763 4.653963 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351848 4.392866 3.848358 4.420317 4.634278 31 C 3.660865 3.108402 2.562016 3.123680 3.613681 32 H 3.130574 4.456891 5.211568 6.628142 7.627443 33 H 1.081163 2.855968 3.585252 4.860599 5.904201 34 H 4.396456 2.661601 1.921875 2.470295 3.062320 35 H 4.899381 2.735875 2.167493 1.093495 2.153895 36 H 8.125447 5.740519 5.870937 4.948539 5.668880 37 H 8.624993 6.561816 6.816888 6.309141 7.040347 38 H 10.098299 8.346851 8.551356 8.271070 8.857042 39 H 8.614443 7.279896 6.928123 7.069155 7.210636 40 H 6.836593 5.136287 4.614058 4.607212 4.787263 41 H 4.017965 3.823911 2.724596 3.859940 3.813282 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997301 5.073673 4.697669 5.095515 5.347456 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732477 4.175697 46 H 6.068386 4.220115 2.782950 2.168384 1.092501 47 H 6.834456 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827184 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025739 2.501359 3.715891 1.402396 22 C 5.975358 4.403179 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942204 3.762442 2.451183 2.423804 25 C 4.158037 3.762392 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281206 6.755868 27 C 4.868284 7.230036 6.544864 10.512413 7.360064 28 C 6.122626 8.522814 7.897537 11.846703 8.739653 29 C 6.573671 8.983915 8.545679 12.898016 9.538874 30 C 5.869155 8.214591 7.958940 12.719735 9.088216 31 C 4.527862 6.852910 6.606901 11.480082 7.760469 32 H 6.767797 7.946067 7.060185 8.903323 7.156327 33 H 5.721308 7.616523 7.214024 11.287440 8.078928 34 H 2.423584 4.171093 3.155876 7.093497 3.768812 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825952 2.737577 2.728298 4.581546 2.162637 38 H 6.862970 5.066164 4.646268 2.673935 3.406736 39 H 6.183318 5.881614 4.632052 2.674487 3.407296 40 H 3.779748 4.033560 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746827 6.893311 42 H 7.638031 10.050811 9.622254 13.915463 10.609270 43 H 6.515007 8.776601 8.662073 13.615031 9.866121 44 H 3.376884 5.133313 5.001524 9.872627 6.121885 45 H 2.554097 3.920875 3.531989 8.118969 4.475606 46 H 2.763861 4.791781 4.182567 8.565567 5.078201 47 H 2.689352 4.480407 4.393028 9.430161 5.579015 48 H 3.434340 5.703706 5.399250 10.233844 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030063 9.070271 9.022089 7.912747 6.702723 27 C 8.693436 9.600054 9.352073 8.129127 7.045204 28 C 10.076196 10.982966 10.710595 9.465826 8.406494 29 C 10.839138 11.845556 11.699430 10.509319 9.368638 30 C 10.323090 11.429526 11.446312 10.350871 9.121084 31 C 8.969725 10.100064 10.178344 9.135319 7.873667 32 H 7.939407 8.388154 8.110533 7.338946 6.830625 33 H 9.098650 10.063163 10.119268 9.214163 8.156390 34 H 5.101233 5.995536 5.840264 4.722340 3.528221 35 H 6.800797 8.069985 8.397441 7.540839 6.166302 36 H 2.928289 4.248911 5.272146 5.287045 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410114 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244308 9.036274 8.657044 7.382029 6.399431 42 H 11.916431 12.911800 12.736761 11.526075 10.407390 43 H 11.054638 12.213276 12.313023 11.263435 10.001011 44 H 7.088726 8.245813 8.555170 7.777010 6.541156 45 H 5.419270 6.517978 6.812325 6.091312 4.901652 46 H 6.433285 7.420270 7.299580 6.144516 4.914679 47 H 6.774047 7.930381 8.086414 7.124057 5.812619 48 H 7.826013 8.928280 8.927714 7.816121 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617325 5.600750 6.418608 7.181797 7.195473 33 H 3.147766 3.670803 4.079401 4.070074 3.593721 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039765 4.996863 5.053542 4.100476 36 H 7.294824 8.306287 9.593964 10.024511 9.210502 37 H 8.335503 9.140110 10.509900 11.159222 10.518720 38 H 10.049692 10.625043 12.010165 12.843377 12.381239 39 H 8.134243 8.165520 9.447830 10.583791 10.567404 40 H 5.881462 6.107333 7.446165 8.457378 8.301844 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741539 3.991173 4.929690 4.985965 4.051047 45 H 3.459944 4.486564 5.711446 6.135307 5.431416 46 H 3.321364 3.651474 4.732552 5.438112 5.221123 47 H 4.004045 4.723083 5.635245 5.956358 5.402243 48 H 2.662851 3.187455 3.923817 4.232236 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462602 0.000000 33 H 3.094504 4.161867 0.000000 34 H 4.431180 5.025303 4.971943 0.000000 35 H 2.829410 7.117598 4.766683 3.474742 0.000000 36 H 7.850809 8.751233 8.539592 5.213684 5.205114 37 H 9.141938 8.402606 9.278432 5.631295 6.814877 38 H 11.035715 9.148395 10.906023 7.020177 8.938938 39 H 9.429350 7.385143 9.487149 5.010259 8.078594 40 H 7.113840 6.458667 7.565409 2.740189 5.624262 41 H 3.368889 5.262740 4.234551 3.170632 4.520337 42 H 3.389604 7.961783 4.837051 6.929716 6.060442 43 H 2.135748 7.984907 4.096725 6.552637 4.572603 44 H 2.806355 5.153963 2.677133 3.641734 2.557118 45 H 4.104362 4.598879 3.786526 2.554964 3.024753 46 H 4.246110 7.405610 6.244729 2.639686 3.062175 47 H 4.424436 8.587072 6.821990 3.871227 2.512316 48 H 3.062601 7.870501 5.725133 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707957 2.456686 0.000000 39 H 6.301623 4.959074 4.305455 0.000000 40 H 4.763436 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801843 10.083030 7.316485 5.416420 42 H 11.087516 12.242352 13.914924 11.559030 9.475974 43 H 9.723339 11.167075 13.133760 11.532188 9.223508 44 H 6.023986 7.103773 9.055175 8.290375 6.096544 45 H 4.826027 5.525873 7.338690 6.660663 4.587074 46 H 5.803189 6.868339 8.444964 6.372332 4.036993 47 H 5.371110 6.958225 8.858564 7.544037 5.157569 48 H 6.700436 8.105758 9.917397 8.081614 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985939 4.529313 0.000000 45 H 4.562607 7.194310 6.082745 1.772408 0.000000 46 H 3.490528 6.393288 6.056407 4.762143 4.403924 47 H 4.891526 6.870337 5.982150 4.904017 4.822612 48 H 3.550595 5.129144 4.542109 4.412099 4.736097 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615661050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000002 0.000005 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 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 0.000000013 0.000000582 0.000000248 2 9 0.000000305 0.000001060 0.000000646 3 9 -0.000000320 0.000000497 -0.000000028 4 8 -0.000000115 -0.000000002 -0.000000100 5 7 0.000000490 -0.000000250 0.000000386 6 7 0.000000732 -0.000000574 0.000000338 7 7 0.000000919 -0.000000525 0.000000625 8 7 -0.000000089 0.000000059 -0.000000132 9 7 -0.000000469 -0.000002012 -0.000001129 10 6 0.000000803 -0.000000549 0.000000189 11 6 0.000000940 0.000000106 0.000000584 12 6 0.000000399 0.000000169 0.000000406 13 6 0.000000076 0.000000292 0.000000222 14 6 -0.000000162 0.000000592 0.000000121 15 6 -0.000000523 0.000000804 -0.000000094 16 6 -0.000000176 0.000000421 0.000000058 17 6 -0.000000117 0.000000096 -0.000000039 18 6 -0.000000204 -0.000000101 -0.000000125 19 6 -0.000000274 -0.000001782 -0.000000839 20 6 -0.000000200 -0.000000562 -0.000000346 21 6 -0.000000097 -0.000000650 -0.000000353 22 6 -0.000000238 -0.000001101 -0.000000518 23 6 -0.000000373 -0.000001285 -0.000000768 24 6 -0.000000417 -0.000001101 -0.000000845 25 6 -0.000000421 -0.000000801 -0.000000603 26 6 0.000000012 0.000000571 0.000000249 27 6 -0.000000086 0.000000413 0.000000020 28 6 -0.000000170 0.000000662 0.000000096 29 6 -0.000000021 0.000000973 0.000000387 30 6 0.000000164 0.000001119 0.000000521 31 6 0.000000124 0.000000944 0.000000415 32 1 0.000000838 -0.000001033 0.000000260 33 1 0.000000783 0.000000229 0.000000677 34 1 -0.000000160 -0.000000130 -0.000000135 35 1 -0.000000022 0.000000853 0.000000306 36 1 -0.000000018 0.000000093 -0.000000004 37 1 0.000000056 -0.000000587 -0.000000201 38 1 -0.000000071 -0.000001268 -0.000000520 39 1 -0.000000557 -0.000001278 -0.000000910 40 1 -0.000000465 -0.000000575 -0.000000564 41 1 -0.000000249 0.000000149 -0.000000113 42 1 -0.000000039 0.000001140 0.000000415 43 1 0.000000251 0.000001393 0.000000725 44 1 0.000000550 0.000000413 0.000000570 45 1 0.000000463 0.000000060 0.000000364 46 1 -0.000000657 0.000000526 -0.000000282 47 1 -0.000000660 0.000000974 -0.000000129 48 1 -0.000000548 0.000000975 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000028 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 4.91D-11 DEPred=-1.30D-11 R=-3.77D+00 Trust test=-3.77D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.89655729D-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= 1.81373702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -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 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.593053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976542 6.695304 2 9 0 -1.994932 10.815070 2.800230 3 9 0 2.386817 9.360398 -0.036211 4 8 0 1.081048 8.426429 4.479426 5 7 0 1.111867 11.203952 5.090587 6 7 0 2.122273 10.931483 5.941115 7 7 0 2.691582 12.622672 4.552994 8 7 0 -0.489686 7.380883 6.490442 9 7 0 3.765485 4.212480 11.970510 10 6 0 3.042673 11.807020 5.579358 11 6 0 1.468316 12.209216 4.271950 12 6 0 -0.110362 10.433913 5.116126 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366042 7.118866 3.456111 16 6 0 -1.475982 7.894155 5.808423 17 6 0 -2.183963 7.277336 8.050465 18 6 0 -0.864676 7.031821 7.769171 19 6 0 2.980419 4.692553 11.260197 20 6 0 0.122897 6.437262 8.679397 21 6 0 -0.115385 6.360366 10.059261 22 6 0 0.815458 5.786742 10.908717 23 6 0 2.015189 5.282252 10.387343 24 6 0 2.268728 5.360305 9.011663 25 6 0 1.328103 5.933291 8.170922 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185276 9.289555 1.978180 28 6 0 1.299765 9.720086 0.665685 29 6 0 0.335900 10.505874 0.054367 30 6 0 -0.782586 10.869139 0.796871 31 6 0 -0.895173 10.438616 2.108434 32 1 0 3.999951 11.861940 6.080462 33 1 0 0.813915 12.605642 3.508067 34 1 0 0.898237 7.980066 5.329392 35 1 0 -2.211525 8.977203 4.142407 36 1 0 -2.733962 7.069963 8.957250 37 1 0 -1.029288 6.767039 10.479595 38 1 0 0.623732 5.734219 11.974962 39 1 0 3.197142 4.969707 8.608952 40 1 0 1.518983 5.987431 7.104997 41 1 0 1.958254 8.675596 2.423275 42 1 0 0.459440 10.823629 -0.974780 43 1 0 -1.569421 11.481998 0.371147 44 1 0 -0.941487 11.084454 4.839072 45 1 0 -0.251444 10.109601 6.148626 46 1 0 -0.485092 6.498893 3.638098 47 1 0 -2.260449 6.517000 3.635713 48 1 0 -1.365594 7.427200 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792526 0.000000 5 N 5.441317 3.879325 5.595377 2.844135 0.000000 6 N 5.930901 5.179777 6.186009 3.081555 1.348539 7 N 7.626737 5.320058 5.638805 4.495297 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374976 9 N 9.342829 12.683478 13.136328 9.004438 10.161481 10 C 7.211369 5.838234 6.160416 4.060323 2.081009 11 C 6.590743 4.012940 5.245918 3.808215 1.344537 12 C 4.083931 3.010026 5.825367 2.419676 1.444803 13 C 4.031226 2.882089 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712546 3.806259 5.595062 2.957219 5.049700 16 C 1.734644 4.224959 7.157571 2.930520 4.262277 17 C 1.713058 6.333740 9.519743 4.973231 5.919602 18 C 2.540648 6.346718 8.770317 4.068562 5.337435 19 C 8.183197 11.567643 12.237237 7.970464 9.162635 20 C 3.979691 7.629876 9.467411 4.744955 6.048053 21 C 4.695275 8.721847 10.824959 6.069153 7.046572 22 C 6.069271 9.946352 11.620310 6.955161 7.955165 23 C 6.759254 10.210653 11.199101 6.757363 7.996133 24 C 6.292594 9.301352 9.893367 5.599364 7.131716 25 C 4.977815 7.982397 8.956727 4.461381 6.108608 26 C 5.260835 2.372493 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945754 5.143243 30 C 6.922377 2.342254 3.607692 4.795954 4.705003 31 C 5.602074 1.352690 4.066142 3.684556 3.675213 32 H 7.998608 6.913355 6.802470 4.783937 3.123112 33 H 6.772249 3.405407 5.056435 4.298921 2.134920 34 H 4.097115 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447740 7.244370 10.599567 6.036987 6.843344 37 H 4.419135 8.734511 11.356824 6.573365 7.301517 38 H 6.765952 10.809632 12.669882 7.977481 8.806297 39 H 7.118200 9.739977 9.730038 5.786171 7.456076 40 H 4.921982 7.361027 7.945243 3.610280 5.606753 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112199 43 H 7.364060 2.554662 4.507654 5.765366 5.435046 44 H 4.146955 2.310669 6.149663 3.359328 2.072149 45 H 3.494194 3.840467 6.765643 2.719344 2.043445 46 H 4.204443 4.648766 5.471436 2.622217 5.176638 47 H 3.462228 4.386563 6.570009 3.939971 5.954552 48 H 4.608818 3.468106 4.877588 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175987 11.265174 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952201 0.000000 11 C 2.201448 1.321481 5.662886 11.335457 2.085588 12 C 2.431634 3.599816 3.369513 10.035487 3.470106 13 C 3.293715 4.408995 2.965449 10.001891 4.286420 14 C 4.606332 5.891127 2.475607 10.044321 5.723871 15 C 5.734077 6.925269 3.169199 10.357347 6.776705 16 C 4.710669 6.426785 1.304369 8.888139 5.981741 17 C 6.028750 8.035911 2.305422 7.756031 7.344531 18 C 5.241280 7.365350 1.377538 6.858448 6.547150 19 C 8.243378 10.390225 6.482230 1.162473 9.104474 20 C 5.629717 7.866679 2.461139 5.389761 6.853439 21 C 6.546858 8.798552 3.730687 4.829849 7.727153 22 C 7.270020 9.520766 4.875022 3.508328 8.343039 23 C 7.189869 9.401006 5.085714 2.591209 8.169764 24 C 6.362997 8.532322 4.248310 3.508925 7.344375 25 C 5.530341 7.726338 2.867733 4.831033 6.645047 26 C 4.018419 4.363595 4.421631 11.335524 4.647806 27 C 4.390756 4.473063 5.177744 11.501340 4.770329 28 C 5.474866 5.047111 6.527005 12.814544 5.615799 29 C 6.166528 5.501610 7.202098 13.905513 6.288491 30 C 5.908074 5.408621 6.683597 13.778471 6.195515 31 C 4.902790 4.859094 5.358745 12.559739 5.424618 32 H 2.100200 2.150279 6.356476 9.657219 1.081898 33 H 3.230222 2.148906 6.155651 12.278839 3.145697 34 H 3.253203 5.037129 1.906145 8.155996 4.393935 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898655 8.925614 3.349417 7.712830 8.198743 37 H 6.919013 9.124578 4.072017 5.633688 8.123706 38 H 8.103363 10.335009 5.833623 3.490891 9.145160 39 H 6.619325 8.676074 4.888206 3.492345 7.480050 40 H 5.114902 7.205146 2.520741 5.645390 6.206192 41 H 4.182239 4.544545 4.920420 10.692762 4.576313 42 H 7.113807 6.226981 8.275438 14.906969 7.113148 43 H 6.704940 6.078251 7.445182 14.691914 6.964374 44 H 3.259528 3.955647 4.080145 10.965264 4.116267 45 H 2.520533 4.186045 2.760344 9.209022 3.749201 46 H 5.634722 6.959092 2.985597 9.629339 6.662569 47 H 6.634063 7.914749 3.468627 10.539997 7.738551 48 H 6.076986 6.932215 4.175835 11.318500 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206925 4.782692 4.811654 3.912249 4.669283 18 C 6.669245 4.379711 4.263928 3.667475 4.342976 19 C 10.374115 8.959115 8.918850 8.913630 9.256483 20 C 7.385878 5.359527 5.276055 4.929759 5.473961 21 C 8.379148 6.405341 6.522891 6.142228 6.763214 22 C 9.258567 7.483812 7.588483 7.339789 7.878758 23 C 9.256346 7.670939 7.620078 7.537318 7.927664 24 C 8.367384 6.824718 6.587910 6.593403 6.867915 25 C 7.389782 5.626416 5.332744 5.231840 5.558188 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661338 28 C 4.385125 4.722756 3.806953 4.766762 4.653961 29 C 4.687402 5.081902 4.350867 5.121835 5.093161 30 C 4.351843 4.392866 3.848359 4.420316 4.634277 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855967 3.585257 4.860600 5.904204 34 H 4.396462 2.661600 1.921874 2.470296 3.062320 35 H 4.899379 2.735876 2.167493 1.093495 2.153895 36 H 8.125460 5.740529 5.870941 4.948539 5.668874 37 H 8.624974 6.561798 6.816877 6.309136 7.040350 38 H 10.098282 8.346835 8.551347 8.271067 8.857047 39 H 8.614460 7.279901 6.928128 7.069158 7.210639 40 H 6.836617 5.136300 4.614068 4.607217 4.787263 41 H 4.017973 3.823911 2.724596 3.859939 3.813280 42 H 5.519588 6.129901 5.434732 6.172667 6.057264 43 H 4.997295 5.073673 4.697669 5.095515 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707091 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762390 2.485247 3.716610 1.401805 26 C 3.860727 6.240639 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544864 10.512412 7.360063 28 C 6.122626 8.522814 7.897537 11.846702 8.739653 29 C 6.573670 8.983916 8.545679 12.898015 9.538874 30 C 5.869155 8.214593 7.958940 12.719733 9.088215 31 C 4.527863 6.852913 6.606901 11.480079 7.760468 32 H 6.767803 7.946087 7.060197 8.903326 7.156336 33 H 5.721309 7.616528 7.214025 11.287437 8.078928 34 H 2.423585 4.171094 3.155876 7.093495 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603771 2.939244 37 H 4.825949 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632053 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050812 9.622254 13.915462 10.609270 43 H 6.515007 8.776604 8.662073 13.615029 9.866120 44 H 3.376882 5.133317 5.001521 9.872618 6.121879 45 H 2.554101 3.920886 3.531989 8.118959 4.475601 46 H 2.763860 4.791776 4.182566 8.565572 5.078203 47 H 2.689352 4.480401 4.393029 9.430168 5.579019 48 H 3.434340 5.703703 5.399250 10.233847 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030056 9.070265 9.022087 7.912749 6.702726 27 C 8.693430 9.600049 9.352072 8.129130 7.045209 28 C 10.076191 10.982961 10.710595 9.465829 8.406498 29 C 10.839132 11.845551 11.699429 10.509322 9.368642 30 C 10.323084 11.429520 11.446310 10.350873 9.121088 31 C 8.969718 10.100058 10.178342 9.135321 7.873670 32 H 7.939405 8.388151 8.110537 7.338960 6.830642 33 H 9.098638 10.063152 10.119266 9.214172 8.156401 34 H 5.101227 5.995531 5.840262 4.722343 3.528225 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928293 4.248913 5.272145 5.287040 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244304 9.036270 8.657043 7.382032 6.399435 42 H 11.916425 12.911795 12.736760 11.526078 10.407394 43 H 11.054632 12.213270 12.313020 11.263438 10.001015 44 H 7.088711 8.245798 8.555162 7.777009 6.541158 45 H 5.419256 6.517964 6.812316 6.091310 4.901655 46 H 6.433288 7.420275 7.299584 6.144519 4.914680 47 H 6.774054 7.930389 8.086420 7.124060 5.812620 48 H 7.826015 8.928283 8.927717 7.816124 6.534656 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617316 5.600739 6.418594 7.181782 7.195460 33 H 3.147772 3.670816 4.079413 4.070081 3.593722 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210505 37 H 8.335492 9.140101 10.509891 11.159212 10.518709 38 H 10.049684 10.625036 12.010158 12.843369 12.381230 39 H 8.134249 8.165527 9.447837 10.583798 10.567410 40 H 5.881471 6.107343 7.446174 8.457387 8.301852 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651473 4.732551 5.438111 5.221123 47 H 4.004044 4.723081 5.635242 5.956356 5.402242 48 H 2.662849 3.187451 3.923814 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094504 4.161867 0.000000 34 H 4.431180 5.025304 4.971950 0.000000 35 H 2.829409 7.117598 4.766680 3.474742 0.000000 36 H 7.850813 8.751260 8.539601 5.213686 5.205115 37 H 9.141926 8.402597 9.278410 5.631286 6.814871 38 H 11.035706 9.148386 10.906005 7.020170 8.938935 39 H 9.429356 7.385164 9.487166 5.010264 8.078598 40 H 7.113849 6.458694 7.565431 2.740200 5.624267 41 H 3.368889 5.262730 4.234566 3.170633 4.520337 42 H 3.389604 7.961767 4.837058 6.929716 6.060441 43 H 2.135748 7.984894 4.096722 6.552637 4.572602 44 H 2.806357 5.153964 2.677129 3.641733 2.557116 45 H 4.104363 4.598880 3.786524 2.554962 3.024757 46 H 4.246111 7.405608 6.244734 2.639687 3.062175 47 H 4.424436 8.587071 6.821991 3.871228 2.512316 48 H 3.062601 7.870494 5.725136 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801834 10.083024 7.316492 5.416430 42 H 11.087518 12.242342 13.914916 11.559037 9.475982 43 H 9.723342 11.167064 13.133751 11.532194 9.223516 44 H 6.023994 7.103752 9.055156 8.290379 6.096554 45 H 4.826041 5.525854 7.338671 6.660666 4.587085 46 H 5.803181 6.868343 8.444970 6.372335 4.036992 47 H 5.371103 6.958233 8.858573 7.544039 5.157566 48 H 6.700432 8.105759 9.917400 8.081617 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082746 1.772407 0.000000 46 H 3.490526 6.393287 6.056408 4.762142 4.403925 47 H 4.891523 6.870334 5.982150 4.904015 4.822615 48 H 3.550591 5.129142 4.542109 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614606381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000019 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1099 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000595 0.000000194 2 9 0.000000315 0.000001052 0.000000634 3 9 -0.000000299 0.000000504 -0.000000049 4 8 -0.000000112 -0.000000021 -0.000000081 5 7 0.000000656 -0.000000072 0.000000359 6 7 0.000000636 -0.000000517 0.000000267 7 7 0.000000916 -0.000000415 0.000000526 8 7 -0.000000233 0.000000037 -0.000000206 9 7 -0.000000456 -0.000002026 -0.000001114 10 6 0.000000839 -0.000000707 0.000000388 11 6 0.000000717 -0.000000065 0.000000566 12 6 0.000000429 0.000000152 0.000000403 13 6 0.000000008 0.000000354 0.000000116 14 6 -0.000000134 0.000000667 0.000000145 15 6 -0.000000525 0.000000753 -0.000000090 16 6 -0.000000089 0.000000314 0.000000032 17 6 -0.000000082 0.000000146 0.000000020 18 6 -0.000000138 -0.000000142 -0.000000115 19 6 -0.000000449 -0.000001671 -0.000000991 20 6 -0.000000203 -0.000000531 -0.000000362 21 6 -0.000000088 -0.000000737 -0.000000337 22 6 -0.000000109 -0.000001128 -0.000000570 23 6 -0.000000319 -0.000001320 -0.000000745 24 6 -0.000000455 -0.000001135 -0.000000689 25 6 -0.000000367 -0.000000740 -0.000000556 26 6 0.000000033 0.000000568 0.000000214 27 6 -0.000000185 0.000000442 0.000000100 28 6 -0.000000144 0.000000615 0.000000159 29 6 -0.000000021 0.000000995 0.000000342 30 6 0.000000123 0.000001125 0.000000531 31 6 0.000000198 0.000000873 0.000000516 32 1 0.000000887 -0.000001006 0.000000275 33 1 0.000000821 0.000000239 0.000000705 34 1 -0.000000130 -0.000000105 -0.000000161 35 1 -0.000000014 0.000000853 0.000000325 36 1 -0.000000032 0.000000123 0.000000044 37 1 0.000000031 -0.000000567 -0.000000187 38 1 -0.000000075 -0.000001251 -0.000000542 39 1 -0.000000587 -0.000001279 -0.000000922 40 1 -0.000000469 -0.000000596 -0.000000585 41 1 -0.000000244 0.000000164 -0.000000132 42 1 -0.000000038 0.000001146 0.000000401 43 1 0.000000243 0.000001398 0.000000713 44 1 0.000000594 0.000000429 0.000000571 45 1 0.000000450 0.000000006 0.000000342 46 1 -0.000000681 0.000000536 -0.000000297 47 1 -0.000000665 0.000000969 -0.000000124 48 1 -0.000000553 0.000000974 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000021 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= -5.28D-11 DEPred=-3.59D-12 R= 1.47D+01 Trust test= 1.47D+01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-7.06726649D-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= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 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0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-2.015780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976552 6.695306 2 9 0 -1.994933 10.815065 2.800228 3 9 0 2.386823 9.360403 -0.036207 4 8 0 1.081050 8.426431 4.479427 5 7 0 1.111862 11.203956 5.090587 6 7 0 2.122271 10.931488 5.941112 7 7 0 2.691569 12.622686 4.552997 8 7 0 -0.489685 7.380879 6.490441 9 7 0 3.765480 4.212465 11.970506 10 6 0 3.042665 11.807031 5.579357 11 6 0 1.468305 12.209225 4.271953 12 6 0 -0.110365 10.433912 5.116125 13 6 0 -0.055273 9.193681 4.184159 14 6 0 -1.352875 8.342782 4.378978 15 6 0 -1.366037 7.118862 3.456111 16 6 0 -1.475980 7.894154 5.808422 17 6 0 -2.183959 7.277346 8.050469 18 6 0 -0.864673 7.031824 7.769172 19 6 0 2.980415 4.692542 11.260194 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115377 6.360380 10.059263 22 6 0 0.815465 5.786752 10.908718 23 6 0 2.015187 5.282244 10.387341 24 6 0 2.268719 5.360284 9.011659 25 6 0 1.328096 5.933274 8.170920 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185279 9.289557 1.978182 28 6 0 1.299770 9.720088 0.665687 29 6 0 0.335903 10.505873 0.054368 30 6 0 -0.782585 10.869135 0.796869 31 6 0 -0.895172 10.438613 2.108432 32 1 0 3.999944 11.861954 6.080460 33 1 0 0.813900 12.605651 3.508072 34 1 0 0.898239 7.980066 5.329392 35 1 0 -2.211524 8.977199 4.142404 36 1 0 -2.733957 7.069978 8.957256 37 1 0 -1.029273 6.767066 10.479599 38 1 0 0.623744 5.734239 11.974965 39 1 0 3.197127 4.969672 8.608946 40 1 0 1.518970 5.987404 7.104993 41 1 0 1.958259 8.675600 2.423278 42 1 0 0.459444 10.823628 -0.974779 43 1 0 -1.569421 11.481992 0.371145 44 1 0 -0.941491 11.084451 4.839070 45 1 0 -0.251447 10.109601 6.148625 46 1 0 -0.485087 6.498890 3.638101 47 1 0 -2.260444 6.516996 3.635712 48 1 0 -1.365587 7.427195 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441308 3.879324 5.595376 2.844136 0.000000 6 N 5.930894 5.179775 6.186003 3.081554 1.348539 7 N 7.626727 5.320056 5.638808 4.495303 2.190268 8 N 2.553705 5.260900 7.402023 2.757637 4.374981 9 N 9.342829 12.683481 13.136328 9.004440 10.161492 10 C 7.211361 5.838232 6.160413 4.060326 2.081009 11 C 6.590732 4.012938 5.245923 3.808221 1.344537 12 C 4.083922 3.010026 5.825367 2.419677 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712552 3.806259 5.595065 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333736 9.519743 4.973230 5.919594 18 C 2.540648 6.346717 8.770317 4.068561 5.337434 19 C 8.183197 11.567645 12.237237 7.970465 9.162645 20 C 3.979691 7.629876 9.467411 4.744955 6.048056 21 C 4.695275 8.721843 10.824955 6.069149 7.046565 22 C 6.069271 9.946350 11.620307 6.955158 7.955162 23 C 6.759253 10.210654 11.199101 6.757364 7.996141 24 C 6.292593 9.301357 9.893371 5.599370 7.131734 25 C 4.977815 7.982402 8.956732 4.461388 6.108625 26 C 5.260833 2.372492 3.623977 2.357389 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670857 29 C 7.835309 3.614989 2.350868 4.945753 5.143242 30 C 6.922375 2.342254 3.607692 4.795954 4.705002 31 C 5.602071 1.352690 4.066142 3.684555 3.675212 32 H 7.998600 6.913353 6.802465 4.783939 3.123112 33 H 6.772237 3.405406 5.056445 4.298928 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239773 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244365 10.599567 6.036985 6.843334 37 H 4.419136 8.734503 11.356817 6.573357 7.301500 38 H 6.765953 10.809628 12.669876 7.977475 8.806289 39 H 7.118199 9.739985 9.730045 5.786181 7.456103 40 H 4.921980 7.361035 7.945252 3.610294 5.606780 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112198 43 H 7.364057 2.554662 4.507654 5.765365 5.435045 44 H 4.146943 2.310669 6.149662 3.359328 2.072148 45 H 3.494183 3.840468 6.765643 2.719344 2.043445 46 H 4.204448 4.648766 5.471441 2.622217 5.176640 47 H 3.462237 4.386562 6.570011 3.939971 5.954553 48 H 4.608823 3.468107 4.877590 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430443 0.000000 9 N 9.176001 11.265191 7.627345 0.000000 10 C 1.320821 1.357194 5.735712 9.952220 0.000000 11 C 2.201448 1.321481 5.662891 11.335471 2.085588 12 C 2.431634 3.599816 3.369516 10.035493 3.470106 13 C 3.293714 4.408998 2.965451 10.001893 4.286421 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734076 6.925273 3.169196 10.357342 6.776707 16 C 4.710670 6.426786 1.304369 8.888139 5.981742 17 C 6.028744 8.035903 2.305422 7.756031 7.344525 18 C 5.241281 7.365351 1.377538 6.858448 6.547152 19 C 8.243391 10.390241 6.482230 1.162473 9.104490 20 C 5.629722 7.866684 2.461138 5.389761 6.853445 21 C 6.546852 8.798545 3.730686 4.829849 7.727147 22 C 7.270018 9.520764 4.875021 3.508328 8.343037 23 C 7.189880 9.401019 5.085714 2.591209 8.169778 24 C 6.363020 8.532348 4.248310 3.508925 7.344402 25 C 5.530362 7.726361 2.867734 4.831033 6.645071 26 C 4.018416 4.363597 4.421631 11.335526 4.647805 27 C 4.390752 4.473067 5.177744 11.501341 4.770327 28 C 5.474861 5.047114 6.527005 12.814545 5.615796 29 C 6.166524 5.501611 7.202098 13.905515 6.288488 30 C 5.908071 5.408621 6.683597 13.778473 6.195513 31 C 4.902787 4.859093 5.358745 12.559741 5.424616 32 H 2.100201 2.150279 6.356483 9.657241 1.081898 33 H 3.230222 2.148906 6.155655 12.278851 3.145697 34 H 3.253205 5.037136 1.906146 8.155997 4.393940 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898647 8.925603 3.349417 7.712829 8.198734 37 H 6.918996 9.124558 4.072015 5.633688 8.123687 38 H 8.103355 10.334999 5.833622 3.490891 9.145150 39 H 6.619358 8.676113 4.888207 3.492345 7.480090 40 H 5.114935 7.205182 2.520743 5.645390 6.206229 41 H 4.182234 4.544550 4.920421 10.692763 4.576312 42 H 7.113802 6.226982 8.275438 14.906970 7.113144 43 H 6.704937 6.078249 7.445183 14.691916 6.964372 44 H 3.259529 3.955645 4.080146 10.965270 4.116266 45 H 2.520534 4.186045 2.760347 9.209028 3.749201 46 H 5.634722 6.959099 2.985593 9.629332 6.662572 47 H 6.634063 7.914752 3.468625 10.539991 7.738553 48 H 6.076984 6.932218 4.175832 11.318494 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206916 4.782685 4.811652 3.912250 4.669286 18 C 6.669244 4.379709 4.263927 3.667474 4.342976 19 C 10.374127 8.959120 8.918852 8.913629 9.256478 20 C 7.385881 5.359527 5.276055 4.929758 5.473959 21 C 8.379140 6.405334 6.522887 6.142227 6.763214 22 C 9.258564 7.483808 7.588481 7.339788 7.878757 23 C 9.256355 7.670943 7.620079 7.537318 7.927660 24 C 8.367405 6.824729 6.587915 6.593403 6.867908 25 C 7.389801 5.626427 5.332750 5.231840 5.558182 26 C 3.299680 2.514486 1.523586 2.534743 2.994860 27 C 3.723700 3.582587 2.532686 3.619728 3.661340 28 C 4.385129 4.722756 3.806953 4.766763 4.653963 29 C 4.687405 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628143 7.627442 33 H 1.081163 2.855967 3.585261 4.860602 5.904209 34 H 4.396468 2.661602 1.921875 2.470295 3.062319 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125449 5.740520 5.870938 4.948540 5.668879 37 H 8.624955 6.561784 6.816869 6.309134 7.040352 38 H 10.098273 8.346827 8.551342 8.271066 8.857047 39 H 8.614491 7.279919 6.928138 7.069159 7.210630 40 H 6.836647 5.136318 4.614079 4.607218 4.787254 41 H 4.017979 3.823911 2.724596 3.859940 3.813282 42 H 5.519590 6.129900 5.434732 6.172667 6.057265 43 H 4.997294 5.073673 4.697669 5.095514 5.347456 44 H 2.719164 1.091206 2.188448 2.810280 4.221221 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068396 4.220115 2.782951 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862929 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281205 6.755867 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522814 7.897537 11.846703 8.739653 29 C 6.573670 8.983915 8.545678 12.898016 9.538873 30 C 5.869154 8.214591 7.958939 12.719734 9.088215 31 C 4.527862 6.852910 6.606900 11.480081 7.760468 32 H 6.767805 7.946082 7.060199 8.903345 7.156343 33 H 5.721308 7.616519 7.214024 11.287448 8.078930 34 H 2.423585 4.171093 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646268 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033554 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622253 13.915462 10.609270 43 H 6.515006 8.776601 8.662072 13.615030 9.866119 44 H 3.376880 5.133308 5.001519 9.872623 6.121879 45 H 2.554099 3.920877 3.531987 8.118965 4.475602 46 H 2.763860 4.791779 4.182565 8.565565 5.078199 47 H 2.689352 4.480408 4.393030 9.430162 5.579017 48 H 3.434340 5.703706 5.399250 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030052 9.070262 9.022088 7.912754 6.702732 27 C 8.693426 9.600046 9.352073 8.129135 7.045214 28 C 10.076187 10.982958 10.710595 9.465834 8.406502 29 C 10.839128 11.845548 11.699429 10.509327 9.368646 30 C 10.323080 11.429517 11.446311 10.350878 9.121092 31 C 8.969714 10.100055 10.178343 9.135326 7.873675 32 H 7.939399 8.388150 8.110553 7.338991 6.830669 33 H 9.098630 10.063148 10.119275 9.214191 8.156418 34 H 5.101224 5.995528 5.840263 4.722348 3.528231 35 H 6.800793 8.069982 8.397441 7.540842 6.166306 36 H 2.928295 4.248914 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036266 8.657044 7.382037 6.399441 42 H 11.916421 12.911792 12.736760 11.526082 10.407398 43 H 11.054628 12.213267 12.313021 11.263442 10.001019 44 H 7.088704 8.245795 8.555166 7.777020 6.541167 45 H 5.419249 6.517960 6.812320 6.091322 4.901667 46 H 6.433287 7.420272 7.299578 6.144510 4.914671 47 H 6.774057 7.930389 8.086416 7.124051 5.812612 48 H 7.826015 8.928281 8.927712 7.816117 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617315 5.600736 6.418590 7.181778 7.195457 33 H 3.147779 3.670826 4.079423 4.070089 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210502 37 H 8.335484 9.140093 10.509883 11.159204 10.518702 38 H 10.049678 10.625031 12.010152 12.843363 12.381225 39 H 8.134258 8.165536 9.447845 10.583806 10.567418 40 H 5.881481 6.107353 7.446183 8.457395 8.301860 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321366 3.651476 4.732555 5.438114 5.221125 47 H 4.004045 4.723083 5.635244 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462590 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431180 5.025309 4.971957 0.000000 35 H 2.829409 7.117599 4.766680 3.474743 0.000000 36 H 7.850810 8.751252 8.539588 5.213684 5.205115 37 H 9.141919 8.402579 9.278391 5.631279 6.814869 38 H 11.035701 9.148377 10.905995 7.020166 8.938934 39 H 9.429364 7.385209 9.487194 5.010273 8.078599 40 H 7.113857 6.458733 7.565458 2.740214 5.624268 41 H 3.368889 5.262728 4.234576 3.170632 4.520337 42 H 3.389604 7.961762 4.837066 6.929716 6.060441 43 H 2.135748 7.984891 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677126 3.641734 2.557116 45 H 4.104363 4.598881 3.786522 2.554963 3.024758 46 H 4.246112 7.405610 6.244742 2.639685 3.062175 47 H 4.424436 8.587073 6.821994 3.871227 2.512315 48 H 3.062601 7.870494 5.725141 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707964 2.456688 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801827 10.083018 7.316501 5.416441 42 H 11.087517 12.242335 13.914911 11.559044 9.475990 43 H 9.723339 11.167056 13.133746 11.532201 9.223523 44 H 6.023984 7.103737 9.055149 8.290394 6.096570 45 H 4.826030 5.525838 7.338663 6.660683 4.587104 46 H 5.803186 6.868344 8.444968 6.372323 4.036979 47 H 5.371111 6.958240 8.858576 7.544027 5.157552 48 H 6.700436 8.105760 9.917399 8.081608 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490530 6.393291 6.056409 4.762142 4.403924 47 H 4.891526 6.870335 5.982149 4.904014 4.822615 48 H 3.550592 5.129144 4.542110 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613627806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000002 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2413 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 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 0.000000073 0.000000556 0.000000176 2 9 0.000000332 0.000001052 0.000000620 3 9 -0.000000282 0.000000487 -0.000000068 4 8 -0.000000134 -0.000000018 -0.000000067 5 7 0.000000667 -0.000000046 0.000000352 6 7 0.000000621 -0.000000511 0.000000303 7 7 0.000000895 -0.000000349 0.000000413 8 7 -0.000000134 0.000000032 -0.000000183 9 7 -0.000000452 -0.000002025 -0.000001112 10 6 0.000000817 -0.000000775 0.000000428 11 6 0.000000708 -0.000000121 0.000000601 12 6 0.000000411 0.000000161 0.000000376 13 6 0.000000060 0.000000367 0.000000114 14 6 -0.000000143 0.000000574 0.000000166 15 6 -0.000000538 0.000000801 -0.000000101 16 6 -0.000000286 0.000000469 0.000000031 17 6 -0.000000078 0.000000154 -0.000000027 18 6 -0.000000133 -0.000000172 -0.000000026 19 6 -0.000000365 -0.000001717 -0.000000918 20 6 -0.000000206 -0.000000530 -0.000000414 21 6 -0.000000093 -0.000000742 -0.000000328 22 6 -0.000000176 -0.000001107 -0.000000544 23 6 -0.000000349 -0.000001300 -0.000000763 24 6 -0.000000438 -0.000001115 -0.000000751 25 6 -0.000000386 -0.000000729 -0.000000566 26 6 0.000000065 0.000000551 0.000000175 27 6 -0.000000220 0.000000444 0.000000123 28 6 -0.000000158 0.000000628 0.000000168 29 6 0.000000013 0.000000983 0.000000313 30 6 0.000000082 0.000001147 0.000000578 31 6 0.000000195 0.000000863 0.000000522 32 1 0.000000897 -0.000001006 0.000000264 33 1 0.000000868 0.000000229 0.000000737 34 1 -0.000000129 -0.000000102 -0.000000158 35 1 0.000000009 0.000000853 0.000000327 36 1 -0.000000053 0.000000100 0.000000033 37 1 0.000000028 -0.000000596 -0.000000192 38 1 -0.000000083 -0.000001267 -0.000000542 39 1 -0.000000568 -0.000001261 -0.000000920 40 1 -0.000000454 -0.000000585 -0.000000579 41 1 -0.000000262 0.000000164 -0.000000139 42 1 -0.000000039 0.000001149 0.000000393 43 1 0.000000244 0.000001405 0.000000703 44 1 0.000000581 0.000000413 0.000000621 45 1 0.000000466 0.000000034 0.000000326 46 1 -0.000000666 0.000000537 -0.000000296 47 1 -0.000000655 0.000000966 -0.000000129 48 1 -0.000000553 0.000000959 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000029 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= -3.82D-11 DEPred=-2.02D-12 R= 1.89D+01 Trust test= 1.89D+01 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.52438550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91396 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-5.223347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976540 6.695303 2 9 0 -1.994931 10.815073 2.800232 3 9 0 2.386812 9.360394 -0.036213 4 8 0 1.081047 8.426428 4.479425 5 7 0 1.111870 11.203950 5.090587 6 7 0 2.122275 10.931481 5.941116 7 7 0 2.691588 12.622667 4.552992 8 7 0 -0.489686 7.380885 6.490443 9 7 0 3.765486 4.212485 11.970511 10 6 0 3.042677 11.807016 5.579358 11 6 0 1.468322 12.209212 4.271948 12 6 0 -0.110360 10.433913 5.116126 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352878 8.342786 4.378980 15 6 0 -1.366045 7.118868 3.456111 16 6 0 -1.475983 7.894156 5.808423 17 6 0 -2.183965 7.277334 8.050465 18 6 0 -0.864677 7.031821 7.769172 19 6 0 2.980420 4.692558 11.260198 20 6 0 0.122896 6.437263 8.679397 21 6 0 -0.115391 6.360355 10.059260 22 6 0 0.815453 5.786732 10.908715 23 6 0 2.015189 5.282255 10.387344 24 6 0 2.268734 5.360319 9.011666 25 6 0 1.328109 5.933304 8.170925 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185273 9.289554 1.978179 28 6 0 1.299762 9.720084 0.665684 29 6 0 0.335898 10.505873 0.054367 30 6 0 -0.782587 10.869140 0.796872 31 6 0 -0.895173 10.438617 2.108434 32 1 0 3.999955 11.861935 6.080462 33 1 0 0.813922 12.605638 3.508063 34 1 0 0.898237 7.980067 5.329391 35 1 0 -2.211526 8.977206 4.142408 36 1 0 -2.733965 7.069960 8.957249 37 1 0 -1.029299 6.767017 10.479593 38 1 0 0.623721 5.734199 11.974959 39 1 0 3.197153 4.969731 8.608956 40 1 0 1.518993 5.987453 7.105001 41 1 0 1.958252 8.675593 2.423273 42 1 0 0.459437 10.823628 -0.974780 43 1 0 -1.569422 11.482000 0.371149 44 1 0 -0.941484 11.084455 4.839073 45 1 0 -0.251442 10.109601 6.148626 46 1 0 -0.485096 6.498894 3.638098 47 1 0 -2.260452 6.517003 3.635714 48 1 0 -1.365597 7.427202 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916186 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634529 4.241103 4.792526 0.000000 5 N 5.441321 3.879325 5.595378 2.844134 0.000000 6 N 5.930904 5.179777 6.186013 3.081556 1.348539 7 N 7.626741 5.320059 5.638804 4.495294 2.190268 8 N 2.553705 5.260899 7.402022 2.757636 4.374975 9 N 9.342830 12.683477 13.136328 9.004438 10.161477 10 C 7.211372 5.838234 6.160418 4.060322 2.081009 11 C 6.590747 4.012940 5.245916 3.808212 1.344537 12 C 4.083934 3.010025 5.825368 2.419676 1.444803 13 C 4.031227 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874924 2.437432 3.842867 15 C 3.712544 3.806259 5.595061 2.957219 5.049700 16 C 1.734644 4.224958 7.157570 2.930520 4.262277 17 C 1.713058 6.333741 9.519743 4.973233 5.919605 18 C 2.540648 6.346718 8.770317 4.068563 5.337435 19 C 8.183198 11.567641 12.237237 7.970463 9.162631 20 C 3.979691 7.629875 9.467411 4.744955 6.048053 21 C 4.695275 8.721849 10.824963 6.069158 7.046580 22 C 6.069270 9.946354 11.620314 6.955164 7.955170 23 C 6.759254 10.210651 11.199101 6.757363 7.996130 24 C 6.292594 9.301348 9.893364 5.599360 7.131705 25 C 4.977816 7.982393 8.956724 4.461376 6.108597 26 C 5.260836 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588154 4.075574 1.343024 4.033113 4.670860 29 C 7.835311 3.614989 2.350868 4.945754 5.143244 30 C 6.922378 2.342254 3.607692 4.795954 4.705003 31 C 5.602075 1.352690 4.066142 3.684555 3.675213 32 H 7.998610 6.913355 6.802474 4.783937 3.123112 33 H 6.772253 3.405407 5.056430 4.298918 2.134920 34 H 4.097116 4.775387 5.736800 0.977293 3.239768 35 H 2.843511 2.286067 6.225144 3.355290 4.111252 36 H 2.447740 7.244370 10.599567 6.036988 6.843347 37 H 4.419134 8.734517 11.356831 6.573372 7.301532 38 H 6.765952 10.809636 12.669887 7.977486 8.806307 39 H 7.118200 9.739971 9.730032 5.786163 7.456059 40 H 4.921983 7.361020 7.945236 3.610270 5.606734 41 H 6.555324 4.510779 2.588762 2.249296 3.771408 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364060 2.554662 4.507654 5.765366 5.435047 44 H 4.146959 2.310668 6.149663 3.359328 2.072149 45 H 3.494198 3.840467 6.765644 2.719344 2.043445 46 H 4.204441 4.648765 5.471435 2.622217 5.176638 47 H 3.462225 4.386563 6.570007 3.939971 5.954552 48 H 4.608816 3.468106 4.877587 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441940 6.430435 0.000000 9 N 9.175982 11.265167 7.627346 0.000000 10 C 1.320821 1.357195 5.735704 9.952195 0.000000 11 C 2.201448 1.321481 5.662884 11.335452 2.085588 12 C 2.431634 3.599816 3.369512 10.035484 3.470106 13 C 3.293716 4.408994 2.965449 10.001890 4.286420 14 C 4.606333 5.891126 2.475607 10.044321 5.723871 15 C 5.734078 6.925268 3.169200 10.357349 6.776705 16 C 4.710670 6.426785 1.304369 8.888139 5.981741 17 C 6.028752 8.035914 2.305422 7.756032 7.344533 18 C 5.241280 7.365350 1.377538 6.858448 6.547150 19 C 8.243374 10.390220 6.482230 1.162473 9.104468 20 C 5.629716 7.866678 2.461139 5.389761 6.853438 21 C 6.546866 8.798560 3.730688 4.829849 7.727161 22 C 7.270026 9.520773 4.875023 3.508328 8.343045 23 C 7.189866 9.401001 5.085714 2.591209 8.169759 24 C 6.362984 8.532307 4.248309 3.508925 7.344360 25 C 5.530327 7.726324 2.867733 4.831033 6.645032 26 C 4.018421 4.363594 4.421630 11.335523 4.647807 27 C 4.390759 4.473062 5.177744 11.501340 4.770330 28 C 5.474869 5.047110 6.527005 12.814544 5.615801 29 C 6.166531 5.501610 7.202098 13.905513 6.288494 30 C 5.908076 5.408622 6.683597 13.778470 6.195517 31 C 4.902791 4.859094 5.358744 12.559738 5.424619 32 H 2.100201 2.150279 6.356475 9.657211 1.081898 33 H 3.230222 2.148906 6.155650 12.278834 3.145697 34 H 3.253202 5.037126 1.906145 8.155995 4.393933 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898657 8.925618 3.349417 7.712831 8.198746 37 H 6.919028 9.124595 4.072019 5.633688 8.123723 38 H 8.103374 10.335021 5.833625 3.490891 9.145172 39 H 6.619305 8.676051 4.888205 3.492345 7.480026 40 H 5.114880 7.205123 2.520740 5.645390 6.206167 41 H 4.182243 4.544543 4.920420 10.692763 4.576315 42 H 7.113809 6.226982 8.275438 14.906969 7.113150 43 H 6.704941 6.078251 7.445182 14.691913 6.964376 44 H 3.259528 3.955648 4.080144 10.965261 4.116267 45 H 2.520532 4.186045 2.760343 9.209019 3.749200 46 H 5.634723 6.959090 2.985599 9.629341 6.662569 47 H 6.634064 7.914748 3.468628 10.539999 7.738551 48 H 6.076988 6.932214 4.175835 11.318502 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552344 0.000000 14 C 4.787470 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206928 4.782695 4.811656 3.912249 4.669281 18 C 6.669245 4.379712 4.263929 3.667475 4.342976 19 C 10.374111 8.959113 8.918850 8.913630 9.256485 20 C 7.385877 5.359527 5.276055 4.929759 5.473961 21 C 8.379156 6.405347 6.522895 6.142230 6.763213 22 C 9.258573 7.483817 7.588486 7.339790 7.878758 23 C 9.256342 7.670938 7.620077 7.537318 7.927666 24 C 8.367372 6.824710 6.587905 6.593403 6.867918 25 C 7.389770 5.626408 5.332739 5.231839 5.558192 26 C 3.299675 2.514487 1.523586 2.534743 2.994858 27 C 3.723694 3.582588 2.532686 3.619727 3.661337 28 C 4.385123 4.722757 3.806953 4.766762 4.653960 29 C 4.687401 5.081902 4.350867 5.121834 5.093160 30 C 4.351843 4.392866 3.848358 4.420316 4.634277 31 C 3.660861 3.108402 2.562016 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585255 4.860599 5.904202 34 H 4.396459 2.661599 1.921874 2.470296 3.062322 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125464 5.740532 5.870943 4.948539 5.668873 37 H 8.624990 6.561810 6.816884 6.309139 7.040348 38 H 10.098293 8.346843 8.551352 8.271069 8.857045 39 H 8.614440 7.279889 6.928121 7.069157 7.210643 40 H 6.836596 5.136285 4.614059 4.607215 4.787269 41 H 4.017971 3.823911 2.724596 3.859939 3.813279 42 H 5.519587 6.129901 5.434732 6.172666 6.057263 43 H 4.997295 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732480 4.175699 46 H 6.068388 4.220114 2.782950 2.168384 1.092501 47 H 6.834456 4.707091 3.511156 2.170166 1.092915 48 H 5.862924 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762391 2.485247 3.716610 1.401805 26 C 3.860727 6.240640 5.749269 10.281203 6.755867 27 C 4.868284 7.230038 6.544864 10.512412 7.360063 28 C 6.122625 8.522815 7.897537 11.846702 8.739653 29 C 6.573670 8.983916 8.545679 12.898015 9.538874 30 C 5.869154 8.214593 7.958940 12.719732 9.088215 31 C 4.527862 6.852913 6.606901 11.480078 7.760468 32 H 6.767803 7.946090 7.060197 8.903319 7.156334 33 H 5.721309 7.616532 7.214026 11.287433 8.078927 34 H 2.423586 4.171096 3.155877 7.093495 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825950 2.737579 2.728297 4.581547 2.162636 38 H 6.862969 5.066165 4.646267 2.673935 3.406736 39 H 6.183320 5.881613 4.632053 2.674487 3.407296 40 H 3.779750 4.033558 2.685835 4.591098 2.151776 41 H 4.885064 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050812 9.622254 13.915462 10.609270 43 H 6.515007 8.776604 8.662073 13.615028 9.866119 44 H 3.376883 5.133320 5.001522 9.872615 6.121878 45 H 2.554102 3.920889 3.531990 8.118957 4.475601 46 H 2.763860 4.791774 4.182566 8.565574 5.078203 47 H 2.689351 4.480399 4.393029 9.430170 5.579019 48 H 3.434340 5.703702 5.399250 10.233849 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030060 9.070268 9.022087 7.912746 6.702722 27 C 8.693434 9.600052 9.352072 8.129127 7.045205 28 C 10.076195 10.982964 10.710595 9.465826 8.406494 29 C 10.839136 11.845554 11.699429 10.509319 9.368638 30 C 10.323087 11.429523 11.446309 10.350870 9.121084 31 C 8.969721 10.100060 10.178341 9.135317 7.873666 32 H 7.939413 8.388157 8.110531 7.338943 6.830627 33 H 9.098646 10.063157 10.119263 9.214161 8.156390 34 H 5.101231 5.995534 5.840262 4.722339 3.528220 35 H 6.800795 8.069984 8.397440 7.540840 6.166303 36 H 2.928292 4.248912 5.272146 5.287043 4.290773 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244307 9.036273 8.657044 7.382029 6.399432 42 H 11.916428 12.911798 12.736760 11.526075 10.407391 43 H 11.054635 12.213272 12.313020 11.263434 10.001011 44 H 7.088716 8.245802 8.555160 7.777002 6.541150 45 H 5.419263 6.517968 6.812314 6.091302 4.901646 46 H 6.433288 7.420275 7.299586 6.144523 4.914684 47 H 6.774051 7.930387 8.086422 7.124065 5.812625 48 H 7.826015 8.928283 8.927718 7.816127 6.534658 26 27 28 29 30 26 C 0.000000 27 C 1.395110 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617318 5.600741 6.418597 7.181785 7.195462 33 H 3.147769 3.670812 4.079409 4.070078 3.593720 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100475 36 H 7.294828 8.306289 9.593965 10.024514 9.210505 37 H 8.335499 9.140107 10.509897 11.159218 10.518715 38 H 10.049688 10.625041 12.010163 12.843373 12.381234 39 H 8.134242 8.165521 9.447831 10.583792 10.567404 40 H 5.881463 6.107335 7.446167 8.457380 8.301845 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651471 4.732550 5.438110 5.221122 47 H 4.004044 4.723080 5.635241 5.956355 5.402241 48 H 2.662849 3.187450 3.923813 4.232233 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025302 4.971947 0.000000 35 H 2.829409 7.117598 4.766680 3.474743 0.000000 36 H 7.850813 8.751263 8.539605 5.213687 5.205115 37 H 9.141933 8.402615 9.278426 5.631293 6.814874 38 H 11.035710 9.148398 10.906016 7.020175 8.938936 39 H 9.429349 7.385137 9.487148 5.010257 8.078596 40 H 7.113842 6.458668 7.565412 2.740189 5.624264 41 H 3.368889 5.262733 4.234562 3.170633 4.520336 42 H 3.389604 7.961771 4.837055 6.929716 6.060440 43 H 2.135748 7.984896 4.096720 6.552637 4.572602 44 H 2.806357 5.153963 2.677131 3.641732 2.557117 45 H 4.104362 4.598880 3.786525 2.554961 3.024757 46 H 4.246110 7.405608 6.244731 2.639688 3.062175 47 H 4.424436 8.587071 6.821990 3.871229 2.512316 48 H 3.062600 7.870495 5.725133 3.737177 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707960 2.456687 0.000000 39 H 6.301621 4.959074 4.305455 0.000000 40 H 4.763433 4.299929 4.958038 2.472622 0.000000 41 H 8.202914 8.801841 10.083029 7.316485 5.416421 42 H 11.087518 12.242348 13.914921 11.559031 9.475976 43 H 9.723342 11.167070 13.133755 11.532188 9.223509 44 H 6.023997 7.103763 9.055163 8.290367 6.096541 45 H 4.826044 5.525867 7.338679 6.660653 4.587069 46 H 5.803180 6.868340 8.444968 6.372340 4.036999 47 H 5.371100 6.958227 8.858570 7.544047 5.157575 48 H 6.700430 8.105758 9.917399 8.081620 5.697169 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529315 0.000000 45 H 4.562607 7.194310 6.082746 1.772407 0.000000 46 H 3.490525 6.393287 6.056407 4.762142 4.403925 47 H 4.891522 6.870333 5.982149 4.904016 4.822615 48 H 3.550590 5.129141 4.542109 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615275341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 0.000000627 0.000000240 2 9 0.000000262 0.000001070 0.000000663 3 9 -0.000000347 0.000000519 0.000000002 4 8 -0.000000080 -0.000000010 -0.000000111 5 7 0.000000513 -0.000000201 0.000000426 6 7 0.000000731 -0.000000590 0.000000275 7 7 0.000000900 -0.000000483 0.000000670 8 7 -0.000000209 -0.000000023 -0.000000043 9 7 -0.000000422 -0.000002040 -0.000001084 10 6 0.000000795 -0.000000553 0.000000222 11 6 0.000000991 0.000000050 0.000000558 12 6 0.000000410 0.000000125 0.000000420 13 6 0.000000026 0.000000287 0.000000224 14 6 -0.000000133 0.000000677 0.000000078 15 6 -0.000000519 0.000000748 -0.000000102 16 6 0.000000078 0.000000259 0.000000117 17 6 -0.000000020 0.000000128 0.000000040 18 6 -0.000000188 -0.000000073 -0.000000311 19 6 -0.000000505 -0.000001653 -0.000001043 20 6 -0.000000221 -0.000000534 -0.000000321 21 6 -0.000000106 -0.000000707 -0.000000368 22 6 -0.000000087 -0.000001126 -0.000000560 23 6 -0.000000294 -0.000001335 -0.000000712 24 6 -0.000000460 -0.000001147 -0.000000710 25 6 -0.000000370 -0.000000760 -0.000000566 26 6 -0.000000030 0.000000566 0.000000320 27 6 -0.000000016 0.000000405 -0.000000042 28 6 -0.000000160 0.000000657 0.000000081 29 6 -0.000000057 0.000000984 0.000000425 30 6 0.000000215 0.000001099 0.000000451 31 6 0.000000104 0.000000983 0.000000382 32 1 0.000000836 -0.000001017 0.000000259 33 1 0.000000752 0.000000247 0.000000656 34 1 -0.000000181 -0.000000108 -0.000000154 35 1 -0.000000048 0.000000881 0.000000305 36 1 0.000000004 0.000000137 -0.000000001 37 1 0.000000059 -0.000000543 -0.000000195 38 1 -0.000000061 -0.000001227 -0.000000532 39 1 -0.000000601 -0.000001304 -0.000000919 40 1 -0.000000495 -0.000000611 -0.000000568 41 1 -0.000000217 0.000000146 -0.000000109 42 1 -0.000000040 0.000001134 0.000000437 43 1 0.000000258 0.000001376 0.000000739 44 1 0.000000543 0.000000455 0.000000530 45 1 0.000000437 -0.000000010 0.000000379 46 1 -0.000000664 0.000000528 -0.000000286 47 1 -0.000000674 0.000000977 -0.000000113 48 1 -0.000000554 0.000000992 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000058 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 4.46D-11 DEPred=-5.22D-12 R=-8.53D+00 Trust test=-8.53D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-7.62957708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.179438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976555 6.695305 2 9 0 -1.994933 10.815058 2.800226 3 9 0 2.386835 9.360417 -0.036201 4 8 0 1.081053 8.426430 4.479428 5 7 0 1.111852 11.203959 5.090588 6 7 0 2.122270 10.931490 5.941102 7 7 0 2.691543 12.622712 4.553005 8 7 0 -0.489683 7.380871 6.490437 9 7 0 3.765472 4.212451 11.970505 10 6 0 3.042654 11.807047 5.579353 11 6 0 1.468281 12.209242 4.271964 12 6 0 -0.110368 10.433907 5.116127 13 6 0 -0.055271 9.193678 4.184159 14 6 0 -1.352871 8.342774 4.378974 15 6 0 -1.366026 7.118855 3.456108 16 6 0 -1.475977 7.894148 5.808419 17 6 0 -2.183955 7.277351 8.050469 18 6 0 -0.864671 7.031823 7.769171 19 6 0 2.980409 4.692530 11.260193 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115356 6.360422 10.059268 22 6 0 0.815484 5.786791 10.908723 23 6 0 2.015183 5.282236 10.387340 24 6 0 2.268696 5.360232 9.011652 25 6 0 1.328076 5.933226 8.170912 26 6 0 0.068884 9.646684 2.734785 27 6 0 1.185287 9.289563 1.978185 28 6 0 1.299778 9.720097 0.665691 29 6 0 0.335910 10.505879 0.054371 30 6 0 -0.782581 10.869135 0.796870 31 6 0 -0.895170 10.438610 2.108432 32 1 0 3.999936 11.861972 6.080449 33 1 0 0.813867 12.605672 3.508093 34 1 0 0.898242 7.980063 5.329391 35 1 0 -2.211522 8.977188 4.142398 36 1 0 -2.733951 7.069987 8.957258 37 1 0 -1.029233 6.767148 10.479607 38 1 0 0.623780 5.734313 11.974974 39 1 0 3.197086 4.969584 8.608935 40 1 0 1.518933 5.987323 7.104981 41 1 0 1.958268 8.675608 2.423282 42 1 0 0.459452 10.823636 -0.974775 43 1 0 -1.569419 11.481990 0.371145 44 1 0 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6.333731 9.519743 4.973228 5.919586 18 C 2.540648 6.346714 8.770318 4.068560 5.337432 19 C 8.183196 11.567646 12.237239 7.970467 9.162655 20 C 3.979691 7.629874 9.467412 4.744954 6.048057 21 C 4.695276 8.721828 10.824944 6.069135 7.046536 22 C 6.069272 9.946338 11.620297 6.955146 7.955139 23 C 6.759252 10.210654 11.199103 6.757365 7.996149 24 C 6.292591 9.301369 9.893386 5.599386 7.131773 25 C 4.977812 7.982415 8.956747 4.461406 6.108665 26 C 5.260830 2.372493 3.623977 2.357389 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835307 3.614989 2.350868 4.945753 5.143237 30 C 6.922371 2.342254 3.607692 4.795954 4.704997 31 C 5.602067 1.352690 4.066142 3.684555 3.675207 32 H 7.998597 6.913346 6.802447 4.783941 3.123112 33 H 6.772217 3.405398 5.056474 4.298947 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239779 35 H 2.843509 2.286067 6.225146 3.355290 4.111251 36 H 2.447741 7.244360 10.599567 6.036982 6.843323 37 H 4.419138 8.734475 11.356795 6.573331 7.301443 38 H 6.765955 10.809609 12.669859 7.977456 8.806249 39 H 7.118196 9.740007 9.730072 5.786208 7.456166 40 H 4.921975 7.361059 7.945281 3.610334 5.606852 41 H 6.555324 4.510780 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112193 43 H 7.364052 2.554662 4.507654 5.765365 5.435040 44 H 4.146926 2.310669 6.149664 3.359328 2.072147 45 H 3.494172 3.840470 6.765641 2.719343 2.043446 46 H 4.204454 4.648769 5.471448 2.622217 5.176642 47 H 3.462248 4.386563 6.570015 3.939971 5.954553 48 H 4.608829 3.468110 4.877592 3.358013 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430453 0.000000 9 N 9.176018 11.265217 7.627344 0.000000 10 C 1.320821 1.357194 5.735722 9.952245 0.000000 11 C 2.201448 1.321481 5.662898 11.335488 2.085588 12 C 2.431635 3.599816 3.369516 10.035495 3.470107 13 C 3.293710 4.409003 2.965451 10.001894 4.286421 14 C 4.606332 5.891132 2.475606 10.044319 5.723873 15 C 5.734073 6.925279 3.169193 10.357337 6.776708 16 C 4.710672 6.426788 1.304369 8.888138 5.981745 17 C 6.028742 8.035895 2.305422 7.756029 7.344521 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243407 10.390264 6.482229 1.162473 9.104514 20 C 5.629728 7.866692 2.461138 5.389760 6.853455 21 C 6.546825 8.798515 3.730682 4.829848 7.727120 22 C 7.269998 9.520743 4.875018 3.508327 8.343018 23 C 7.189894 9.401038 5.085713 2.591209 8.169798 24 C 6.363068 8.532405 4.248313 3.508925 7.344461 25 C 5.530411 7.726417 2.867738 4.831033 6.645128 26 C 4.018406 4.363600 4.421632 11.335527 4.647799 27 C 4.390737 4.473074 5.177745 11.501343 4.770319 28 C 5.474845 5.047117 6.527006 12.814547 5.615785 29 C 6.166509 5.501609 7.202099 13.905517 6.288476 30 C 5.908060 5.408615 6.683598 13.778474 6.195501 31 C 4.902778 4.859089 5.358746 12.559742 5.424607 32 H 2.100201 2.150279 6.356495 9.657272 1.081898 33 H 3.230222 2.148906 6.155661 12.278866 3.145697 34 H 3.253207 5.037151 1.906146 8.155998 4.393949 35 H 5.082950 6.123600 3.320579 10.941044 6.138346 36 H 6.898644 8.925591 3.349417 7.712825 8.198728 37 H 6.918941 9.124495 4.072008 5.633689 8.123628 38 H 8.103316 10.334955 5.833618 3.490891 9.145109 39 H 6.619433 8.676203 4.888211 3.492344 7.480182 40 H 5.115019 7.205274 2.520750 5.645391 6.206323 41 H 4.182220 4.544562 4.920423 10.692765 4.576307 42 H 7.113787 6.226979 8.275439 14.906972 7.113130 43 H 6.704926 6.078239 7.445183 14.691917 6.964359 44 H 3.259531 3.955642 4.080144 10.965270 4.116266 45 H 2.520539 4.186044 2.760347 9.209029 3.749204 46 H 5.634719 6.959110 2.985589 9.629325 6.662576 47 H 6.634062 7.914757 3.468623 10.539986 7.738555 48 H 6.076978 6.932223 4.175829 11.318488 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379726 1.552343 0.000000 14 C 4.787475 2.541661 1.563891 0.000000 15 C 5.883108 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519008 1.503240 2.479221 17 C 7.206904 4.782674 4.811648 3.912250 4.669291 18 C 6.669242 4.379703 4.263925 3.667474 4.342976 19 C 10.374143 8.959122 8.918853 8.913628 9.256473 20 C 7.385884 5.359524 5.276054 4.929758 5.473958 21 C 8.379110 6.405306 6.522871 6.142222 6.763218 22 C 9.258541 7.483786 7.588468 7.339784 7.878760 23 C 9.256367 7.670944 7.620080 7.537317 7.927656 24 C 8.367452 6.824752 6.587930 6.593406 6.867899 25 C 7.389847 5.626453 5.332766 5.231844 5.558172 26 C 3.299687 2.514486 1.523586 2.534744 2.994862 27 C 3.723713 3.582586 2.532686 3.619729 3.661343 28 C 4.385139 4.722755 3.806953 4.766764 4.653966 29 C 4.687409 5.081901 4.350867 5.121836 5.093166 30 C 4.351844 4.392866 3.848359 4.420317 4.634281 31 C 3.660862 3.108402 2.562017 3.123680 3.613684 32 H 3.130573 4.456892 5.211565 6.628145 7.627442 33 H 1.081163 2.855967 3.585272 4.860605 5.904219 34 H 4.396482 2.661603 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167494 1.093495 2.153894 36 H 8.125434 5.740508 5.870934 4.948540 5.668885 37 H 8.624894 6.561735 6.816841 6.309125 7.040360 38 H 10.098230 8.346793 8.551322 8.271060 8.857052 39 H 8.614565 7.279958 6.928163 7.069164 7.210616 40 H 6.836726 5.136368 4.614112 4.607225 4.787236 41 H 4.017995 3.823910 2.724596 3.859942 3.813285 42 H 5.519594 6.129900 5.434732 6.172668 6.057269 43 H 4.997290 5.073673 4.697669 5.095514 5.347459 44 H 2.719159 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068408 4.220115 2.782952 2.168384 1.092501 47 H 6.834464 4.707090 3.511156 2.170166 1.092915 48 H 5.862936 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735087 6.607139 5.695978 0.000000 20 C 3.594640 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541119 4.942197 3.762441 2.451183 2.423804 25 C 4.158040 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281206 6.755866 27 C 4.868285 7.230036 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846705 8.739653 29 C 6.573670 8.983913 8.545677 12.898018 9.538873 30 C 5.869154 8.214588 7.958937 12.719736 9.088214 31 C 4.527861 6.852906 6.606897 11.480082 7.760466 32 H 6.767810 7.946082 7.060207 8.903375 7.156356 33 H 5.721306 7.616503 7.214019 11.287461 8.078931 34 H 2.423585 4.171091 3.155875 7.093498 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825941 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183323 5.881605 4.632052 2.674487 3.407296 40 H 3.779754 4.033547 2.685833 4.591099 2.151775 41 H 4.885066 7.125894 6.264946 9.746829 6.893312 42 H 7.638031 10.050809 9.622253 13.915464 10.609269 43 H 6.515005 8.776597 8.662070 13.615031 9.866118 44 H 3.376873 5.133293 5.001509 9.872623 6.121872 45 H 2.554097 3.920865 3.531979 8.118965 4.475597 46 H 2.763860 4.791783 4.182565 8.565558 5.078197 47 H 2.689354 4.480417 4.393033 9.430158 5.579018 48 H 3.434340 5.703711 5.399250 10.233837 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030038 9.070250 9.022089 7.912768 6.702747 27 C 8.693413 9.600035 9.352074 8.129150 7.045229 28 C 10.076175 10.982947 10.710596 9.465848 8.406517 29 C 10.839115 11.845537 11.699430 10.509340 9.368660 30 C 10.323066 11.429506 11.446311 10.350891 9.121106 31 C 8.969700 10.100043 10.178343 9.135339 7.873689 32 H 7.939375 8.388133 8.110578 7.339058 6.830732 33 H 9.098598 10.063124 10.119284 9.214233 8.156459 34 H 5.101211 5.995518 5.840264 4.722362 3.528249 35 H 6.800788 8.069978 8.397440 7.540846 6.166310 36 H 2.928301 4.248917 5.272140 5.287031 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244288 9.036256 8.657046 7.382053 6.399458 42 H 11.916408 12.911781 12.736761 11.526096 10.407412 43 H 11.054614 12.213255 12.313021 11.263455 10.001031 44 H 7.088674 8.245771 8.555164 7.777039 6.541188 45 H 5.419218 6.517935 6.812319 6.091344 4.901692 46 H 6.433292 7.420274 7.299572 6.144496 4.914658 47 H 6.774069 7.930399 8.086413 7.124036 5.812596 48 H 7.826017 8.928282 8.927708 7.816109 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617306 5.600724 6.418573 7.181761 7.195443 33 H 3.147795 3.670851 4.079449 4.070107 3.593736 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294822 8.306287 9.593963 10.024510 9.210499 37 H 8.335458 9.140069 10.509859 11.159179 10.518675 38 H 10.049659 10.625012 12.010134 12.843345 12.381206 39 H 8.134282 8.165562 9.447871 10.583830 10.567441 40 H 5.881511 6.107384 7.446212 8.457423 8.301886 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321370 3.651482 4.732561 5.438120 5.221130 47 H 4.004046 4.723086 5.635247 5.956360 5.402243 48 H 2.662851 3.187454 3.923818 4.232239 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462580 0.000000 33 H 3.094514 4.161867 0.000000 34 H 4.431180 5.025317 4.971972 0.000000 35 H 2.829409 7.117599 4.766677 3.474743 0.000000 36 H 7.850806 8.751250 8.539568 5.213682 5.205115 37 H 9.141891 8.402521 9.278329 5.631256 6.814859 38 H 11.035682 9.148336 10.905952 7.020150 8.938927 39 H 9.429387 7.385311 9.487263 5.010297 8.078606 40 H 7.113884 6.458834 7.565531 2.740253 5.624276 41 H 3.368889 5.262718 4.234604 3.170632 4.520338 42 H 3.389604 7.961743 4.837083 6.929716 6.060440 43 H 2.135748 7.984876 4.096725 6.552637 4.572601 44 H 2.806358 5.153964 2.677118 3.641733 2.557113 45 H 4.104364 4.598885 3.786518 2.554963 3.024762 46 H 4.246116 7.405613 6.244759 2.639681 3.062176 47 H 4.424437 8.587075 6.822001 3.871225 2.512314 48 H 3.062604 7.870490 5.725154 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305499 0.000000 38 H 4.707971 2.456689 0.000000 39 H 6.301605 4.959075 4.305455 0.000000 40 H 4.763414 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801804 10.083001 7.316528 5.416475 42 H 11.087515 12.242310 13.914892 11.559069 9.476016 43 H 9.723335 11.167030 13.133726 11.532224 9.223548 44 H 6.023967 7.103686 9.055112 8.290430 6.096612 45 H 4.826017 5.525784 7.338626 6.660721 4.587153 46 H 5.803191 6.868353 8.444974 6.372304 4.036955 47 H 5.371121 6.958263 8.858593 7.544003 5.157521 48 H 6.700442 8.105765 9.917402 8.081596 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490536 6.393297 6.056414 4.762141 4.403923 47 H 4.891529 6.870338 5.982150 4.904011 4.822615 48 H 3.550593 5.129147 4.542114 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611941878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000033 0.000013 -0.000020 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 611. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000199 0.000000515 0.000000269 2 9 0.000000399 0.000001011 0.000000600 3 9 -0.000000275 0.000000478 -0.000000062 4 8 -0.000000059 -0.000000003 -0.000000088 5 7 0.000000658 -0.000000205 0.000000477 6 7 0.000000507 -0.000000434 0.000000339 7 7 0.000001046 -0.000000465 0.000000516 8 7 -0.000000000 -0.000000029 -0.000000180 9 7 -0.000000423 -0.000002052 -0.000001089 10 6 0.000000818 -0.000000663 0.000000274 11 6 0.000000638 -0.000000089 0.000000563 12 6 0.000000543 0.000000264 0.000000312 13 6 0.000000009 0.000000348 0.000000162 14 6 -0.000000151 0.000000452 0.000000110 15 6 -0.000000588 0.000000870 -0.000000073 16 6 -0.000000516 0.000000557 0.000000019 17 6 -0.000000126 0.000000182 -0.000000046 18 6 -0.000000153 -0.000000136 -0.000000039 19 6 -0.000000432 -0.000001646 -0.000000968 20 6 -0.000000182 -0.000000538 -0.000000465 21 6 -0.000000111 -0.000000734 -0.000000305 22 6 -0.000000252 -0.000001096 -0.000000517 23 6 -0.000000228 -0.000001379 -0.000000733 24 6 -0.000000418 -0.000001098 -0.000000754 25 6 -0.000000417 -0.000000691 -0.000000587 26 6 0.000000041 0.000000558 0.000000149 27 6 -0.000000146 0.000000399 0.000000103 28 6 -0.000000198 0.000000682 0.000000089 29 6 0.000000031 0.000000960 0.000000350 30 6 0.000000104 0.000001114 0.000000651 31 6 0.000000055 0.000000959 0.000000440 32 1 0.000000887 -0.000001031 0.000000277 33 1 0.000000837 0.000000264 0.000000699 34 1 -0.000000138 -0.000000155 -0.000000095 35 1 0.000000030 0.000000882 0.000000331 36 1 -0.000000079 0.000000105 0.000000011 37 1 0.000000034 -0.000000624 -0.000000184 38 1 -0.000000097 -0.000001272 -0.000000537 39 1 -0.000000571 -0.000001255 -0.000000929 40 1 -0.000000429 -0.000000589 -0.000000566 41 1 -0.000000283 0.000000159 -0.000000106 42 1 -0.000000041 0.000001150 0.000000389 43 1 0.000000249 0.000001400 0.000000699 44 1 0.000000570 0.000000404 0.000000663 45 1 0.000000472 0.000000026 0.000000312 46 1 -0.000000634 0.000000530 -0.000000288 47 1 -0.000000633 0.000000965 -0.000000138 48 1 -0.000000549 0.000000952 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000051 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 5.00D-12 DEPred=-3.18D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.42628280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Quartic linear search produced a step of -0.58314. 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 3.27800 -0.00000 -0.00000 0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 -0.00000 0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95533 0.00000 -0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 -0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 -0.00000 -0.00000 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0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 -0.00000 -0.00000 0.00000 0.00000 -3.12673 D102 0.01498 -0.00000 -0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 -0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 -0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 -0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.101324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976554 6.695307 2 9 0 -1.994934 10.815063 2.800227 3 9 0 2.386824 9.360405 -0.036207 4 8 0 1.081049 8.426430 4.479427 5 7 0 1.111861 11.203955 5.090588 6 7 0 2.122268 10.931488 5.941115 7 7 0 2.691570 12.622683 4.552999 8 7 0 -0.489685 7.380878 6.490440 9 7 0 3.765481 4.212466 11.970505 10 6 0 3.042664 11.807030 5.579361 11 6 0 1.468306 12.209222 4.271953 12 6 0 -0.110366 10.433911 5.116125 13 6 0 -0.055274 9.193680 4.184158 14 6 0 -1.352875 8.342781 4.378977 15 6 0 -1.366037 7.118861 3.456110 16 6 0 -1.475980 7.894153 5.808422 17 6 0 -2.183958 7.277349 8.050469 18 6 0 -0.864673 7.031824 7.769172 19 6 0 2.980416 4.692542 11.260193 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115376 6.360382 10.059263 22 6 0 0.815466 5.786754 10.908718 23 6 0 2.015187 5.282245 10.387341 24 6 0 2.268718 5.360283 9.011659 25 6 0 1.328096 5.933273 8.170919 26 6 0 0.068880 9.646684 2.734784 27 6 0 1.185280 9.289558 1.978182 28 6 0 1.299770 9.720090 0.665687 29 6 0 0.335903 10.505874 0.054368 30 6 0 -0.782585 10.869135 0.796869 31 6 0 -0.895173 10.438612 2.108432 32 1 0 3.999942 11.861953 6.080465 33 1 0 0.813903 12.605648 3.508071 34 1 0 0.898238 7.980066 5.329391 35 1 0 -2.211524 8.977198 4.142404 36 1 0 -2.733956 7.069983 8.957257 37 1 0 -1.029271 6.767069 10.479600 38 1 0 0.623746 5.734243 11.974965 39 1 0 3.197125 4.969670 8.608945 40 1 0 1.518969 5.987401 7.104992 41 1 0 1.958260 8.675601 2.423278 42 1 0 0.459445 10.823630 -0.974779 43 1 0 -1.569421 11.481992 0.371144 44 1 0 -0.941492 11.084450 4.839070 45 1 0 -0.251448 10.109599 6.148625 46 1 0 -0.485087 6.498890 3.638100 47 1 0 -2.260444 6.516994 3.635712 48 1 0 -1.365588 7.427194 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441305 3.879325 5.595376 2.844136 0.000000 6 N 5.930889 5.179777 6.186006 3.081555 1.348539 7 N 7.626723 5.320059 5.638807 4.495301 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374980 9 N 9.342829 12.683481 13.136328 9.004439 10.161490 10 C 7.211357 5.838234 6.160414 4.060326 2.081009 11 C 6.590730 4.012940 5.245920 3.808219 1.344537 12 C 4.083919 3.010027 5.825366 2.419677 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874927 2.437432 3.842867 15 C 3.712553 3.806258 5.595066 2.957219 5.049701 16 C 1.734644 4.224957 7.157572 2.930519 4.262275 17 C 1.713058 6.333735 9.519743 4.973229 5.919591 18 C 2.540648 6.346716 8.770317 4.068561 5.337431 19 C 8.183197 11.567645 12.237236 7.970465 9.162643 20 C 3.979691 7.629875 9.467411 4.744954 6.048053 21 C 4.695275 8.721842 10.824955 6.069148 7.046562 22 C 6.069271 9.946350 11.620306 6.955157 7.955158 23 C 6.759253 10.210654 11.199100 6.757364 7.996139 24 C 6.292593 9.301357 9.893371 5.599370 7.131733 25 C 4.977815 7.982402 8.956732 4.461388 6.108624 26 C 5.260832 2.372493 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670857 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922374 2.342254 3.607692 4.795954 4.705003 31 C 5.602070 1.352690 4.066142 3.684555 3.675213 32 H 7.998595 6.913355 6.802468 4.783939 3.123112 33 H 6.772235 3.405408 5.056440 4.298925 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239772 35 H 2.843509 2.286066 6.225146 3.355290 4.111251 36 H 2.447740 7.244364 10.599567 6.036984 6.843329 37 H 4.419136 8.734502 11.356816 6.573356 7.301496 38 H 6.765953 10.809627 12.669875 7.977474 8.806285 39 H 7.118199 9.739985 9.730046 5.786181 7.456103 40 H 4.921980 7.361035 7.945253 3.610295 5.606780 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112198 43 H 7.364056 2.554662 4.507654 5.765365 5.435046 44 H 4.146941 2.310669 6.149662 3.359328 2.072148 45 H 3.494179 3.840468 6.765642 2.719344 2.043445 46 H 4.204450 4.648766 5.471441 2.622217 5.176639 47 H 3.462239 4.386562 6.570013 3.939971 5.954552 48 H 4.608824 3.468106 4.877592 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441946 6.430442 0.000000 9 N 9.175998 11.265187 7.627345 0.000000 10 C 1.320821 1.357194 5.735710 9.952215 0.000000 11 C 2.201448 1.321481 5.662889 11.335467 2.085588 12 C 2.431634 3.599816 3.369516 10.035492 3.470106 13 C 3.293715 4.408997 2.965451 10.001892 4.286421 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734077 6.925272 3.169196 10.357342 6.776707 16 C 4.710668 6.426784 1.304369 8.888138 5.981740 17 C 6.028739 8.035899 2.305422 7.756031 7.344519 18 C 5.241277 7.365347 1.377538 6.858448 6.547148 19 C 8.243388 10.390237 6.482229 1.162473 9.104486 20 C 5.629718 7.866681 2.461138 5.389761 6.853441 21 C 6.546846 8.798540 3.730686 4.829848 7.727141 22 C 7.270013 9.520759 4.875021 3.508327 8.343031 23 C 7.189877 9.401015 5.085714 2.591209 8.169773 24 C 6.363019 8.532345 4.248310 3.508925 7.344400 25 C 5.530360 7.726359 2.867734 4.831033 6.645069 26 C 4.018418 4.363597 4.421631 11.335525 4.647806 27 C 4.390754 4.473066 5.177745 11.501340 4.770328 28 C 5.474863 5.047113 6.527006 12.814545 5.615798 29 C 6.166526 5.501612 7.202099 13.905514 6.288490 30 C 5.908073 5.408623 6.683598 13.778472 6.195515 31 C 4.902789 4.859095 5.358746 12.559741 5.424618 32 H 2.100200 2.150279 6.356481 9.657235 1.081898 33 H 3.230222 2.148906 6.155655 12.278848 3.145697 34 H 3.253205 5.037134 1.906145 8.155997 4.393939 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898640 8.925598 3.349417 7.712830 8.198727 37 H 6.918990 9.124553 4.072015 5.633688 8.123681 38 H 8.103349 10.334993 5.833622 3.490891 9.145144 39 H 6.619359 8.676111 4.888207 3.492345 7.480089 40 H 5.114936 7.205181 2.520743 5.645390 6.206228 41 H 4.182236 4.544548 4.920421 10.692762 4.576313 42 H 7.113804 6.226982 8.275438 14.906970 7.113147 43 H 6.704939 6.078251 7.445183 14.691915 6.964374 44 H 3.259528 3.955646 4.080147 10.965269 4.116266 45 H 2.520534 4.186045 2.760346 9.209027 3.749201 46 H 5.634723 6.959097 2.985593 9.629332 6.662572 47 H 6.634063 7.914752 3.468624 10.539990 7.738553 48 H 6.076986 6.932219 4.175832 11.318494 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965560 2.519009 1.503241 2.479220 17 C 7.206913 4.782682 4.811651 3.912250 4.669288 18 C 6.669241 4.379707 4.263927 3.667474 4.342976 19 C 10.374124 8.959120 8.918852 8.913629 9.256478 20 C 7.385878 5.359526 5.276055 4.929758 5.473959 21 C 8.379137 6.405332 6.522886 6.142227 6.763214 22 C 9.258560 7.483807 7.588480 7.339788 7.878758 23 C 9.256352 7.670943 7.620079 7.537318 7.927660 24 C 8.367403 6.824729 6.587916 6.593403 6.867908 25 C 7.389799 5.626427 5.332750 5.231840 5.558182 26 C 3.299679 2.514486 1.523586 2.534744 2.994860 27 C 3.723698 3.582587 2.532686 3.619729 3.661341 28 C 4.385127 4.722756 3.806953 4.766763 4.653964 29 C 4.687404 5.081901 4.350867 5.121835 5.093163 30 C 4.351845 4.392866 3.848358 4.420317 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613682 32 H 3.130573 4.456891 5.211567 6.628143 7.627443 33 H 1.081163 2.855967 3.585260 4.860601 5.904207 34 H 4.396466 2.661601 1.921875 2.470295 3.062319 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125445 5.740517 5.870937 4.948540 5.668881 37 H 8.624952 6.561782 6.816868 6.309134 7.040353 38 H 10.098268 8.346825 8.551341 8.271066 8.857047 39 H 8.614490 7.279919 6.928138 7.069159 7.210630 40 H 6.836646 5.136319 4.614080 4.607218 4.787254 41 H 4.017976 3.823910 2.724596 3.859941 3.813283 42 H 5.519589 6.129900 5.434732 6.172667 6.057266 43 H 4.997296 5.073673 4.697669 5.095515 5.347457 44 H 2.719165 1.091206 2.188448 2.810280 4.221221 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068394 4.220115 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862929 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749268 10.281205 6.755866 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522814 7.897537 11.846702 8.739652 29 C 6.573671 8.983915 8.545678 12.898015 9.538873 30 C 5.869154 8.214590 7.958939 12.719734 9.088215 31 C 4.527862 6.852909 6.606899 11.480080 7.760467 32 H 6.767803 7.946076 7.060195 8.903340 7.156338 33 H 5.721307 7.616517 7.214022 11.287445 8.078928 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033554 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638031 10.050811 9.622253 13.915462 10.609269 43 H 6.515006 8.776601 8.662072 13.615030 9.866119 44 H 3.376879 5.133306 5.001517 9.872622 6.121878 45 H 2.554098 3.920874 3.531985 8.118964 4.475600 46 H 2.763861 4.791781 4.182566 8.565565 5.078200 47 H 2.689352 4.480409 4.393030 9.430161 5.579017 48 H 3.434340 5.703707 5.399250 10.233842 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030052 9.070262 9.022088 7.912755 6.702732 27 C 8.693426 9.600045 9.352073 8.129135 7.045214 28 C 10.076187 10.982957 10.710595 9.465834 8.406503 29 C 10.839128 11.845547 11.699429 10.509327 9.368646 30 C 10.323079 11.429517 11.446311 10.350878 9.121092 31 C 8.969714 10.100055 10.178343 9.135326 7.873675 32 H 7.939392 8.388143 8.110548 7.338988 6.830666 33 H 9.098628 10.063145 10.119272 9.214189 8.156417 34 H 5.101223 5.995527 5.840263 4.722348 3.528231 35 H 6.800793 8.069982 8.397441 7.540842 6.166305 36 H 2.928295 4.248914 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244299 9.036266 8.657044 7.382038 6.399441 42 H 11.916421 12.911792 12.736760 11.526082 10.407398 43 H 11.054627 12.213267 12.313021 11.263442 10.001019 44 H 7.088703 8.245793 8.555165 7.777020 6.541168 45 H 5.419247 6.517958 6.812320 6.091322 4.901666 46 H 6.433289 7.420273 7.299579 6.144510 4.914672 47 H 6.774057 7.930390 8.086416 7.124050 5.812611 48 H 7.826015 8.928282 8.927713 7.816118 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617317 5.600738 6.418592 7.181781 7.195460 33 H 3.147776 3.670821 4.079419 4.070086 3.593726 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996863 5.053541 4.100475 36 H 7.294824 8.306288 9.593964 10.024511 9.210502 37 H 8.335484 9.140092 10.509883 11.159204 10.518701 38 H 10.049678 10.625030 12.010152 12.843362 12.381224 39 H 8.134258 8.165536 9.447846 10.583806 10.567418 40 H 5.881482 6.107354 7.446184 8.457396 8.301861 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321365 3.651477 4.732555 5.438114 5.221125 47 H 4.004045 4.723084 5.635246 5.956359 5.402243 48 H 2.662851 3.187455 3.923817 4.232237 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025308 4.971954 0.000000 35 H 2.829409 7.117598 4.766680 3.474742 0.000000 36 H 7.850809 8.751244 8.539586 5.213683 5.205115 37 H 9.141918 8.402571 9.278389 5.631278 6.814869 38 H 11.035700 9.148369 10.905992 7.020165 8.938933 39 H 9.429364 7.385207 9.487193 5.010273 8.078599 40 H 7.113858 6.458733 7.565457 2.740215 5.624268 41 H 3.368889 5.262730 4.234571 3.170632 4.520338 42 H 3.389604 7.961766 4.837062 6.929716 6.060441 43 H 2.135748 7.984893 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677128 3.641733 2.557115 45 H 4.104363 4.598881 3.786523 2.554963 3.024757 46 H 4.246112 7.405611 6.244740 2.639685 3.062175 47 H 4.424436 8.587073 6.821994 3.871227 2.512316 48 H 3.062602 7.870496 5.725140 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801826 10.083017 7.316501 5.416442 42 H 11.087516 12.242334 13.914910 11.559045 9.475991 43 H 9.723338 11.167056 13.133745 11.532202 9.223524 44 H 6.023981 7.103736 9.055147 8.290395 6.096571 45 H 4.826026 5.525835 7.338661 6.660684 4.587105 46 H 5.803188 6.868346 8.444969 6.372323 4.036979 47 H 5.371113 6.958241 8.858577 7.544025 5.157551 48 H 6.700437 8.105761 9.917400 8.081608 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490531 6.393291 6.056409 4.762142 4.403924 47 H 4.891527 6.870337 5.982150 4.904014 4.822614 48 H 3.550595 5.129145 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614703891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-54441.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000023 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2814 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000026 0.000000592 0.000000217 2 9 0.000000331 0.000001050 0.000000628 3 9 -0.000000305 0.000000495 -0.000000042 4 8 -0.000000128 0.000000016 -0.000000075 5 7 0.000000641 -0.000000126 0.000000412 6 7 0.000000632 -0.000000558 0.000000267 7 7 0.000000906 -0.000000414 0.000000527 8 7 -0.000000131 0.000000011 -0.000000097 9 7 -0.000000453 -0.000002027 -0.000001112 10 6 0.000000816 -0.000000681 0.000000335 11 6 0.000000755 -0.000000041 0.000000555 12 6 0.000000459 0.000000204 0.000000388 13 6 0.000000067 0.000000326 0.000000169 14 6 -0.000000159 0.000000574 0.000000124 15 6 -0.000000528 0.000000806 -0.000000090 16 6 -0.000000237 0.000000433 0.000000022 17 6 -0.000000063 0.000000123 -0.000000019 18 6 -0.000000146 -0.000000132 -0.000000128 19 6 -0.000000301 -0.000001758 -0.000000862 20 6 -0.000000208 -0.000000542 -0.000000363 21 6 -0.000000091 -0.000000683 -0.000000377 22 6 -0.000000239 -0.000001075 -0.000000511 23 6 -0.000000358 -0.000001295 -0.000000768 24 6 -0.000000433 -0.000001116 -0.000000848 25 6 -0.000000429 -0.000000762 -0.000000576 26 6 0.000000028 0.000000561 0.000000210 27 6 -0.000000140 0.000000427 0.000000068 28 6 -0.000000160 0.000000645 0.000000116 29 6 -0.000000013 0.000000980 0.000000362 30 6 0.000000132 0.000001124 0.000000554 31 6 0.000000140 0.000000918 0.000000456 32 1 0.000000884 -0.000001019 0.000000272 33 1 0.000000831 0.000000234 0.000000715 34 1 -0.000000144 -0.000000132 -0.000000152 35 1 -0.000000009 0.000000848 0.000000321 36 1 -0.000000034 0.000000103 0.000000018 37 1 0.000000054 -0.000000575 -0.000000191 38 1 -0.000000064 -0.000001254 -0.000000522 39 1 -0.000000567 -0.000001292 -0.000000913 40 1 -0.000000464 -0.000000597 -0.000000565 41 1 -0.000000259 0.000000155 -0.000000120 42 1 -0.000000038 0.000001144 0.000000402 43 1 0.000000247 0.000001397 0.000000713 44 1 0.000000570 0.000000405 0.000000595 45 1 0.000000455 0.000000043 0.000000345 46 1 -0.000000662 0.000000529 -0.000000289 47 1 -0.000000658 0.000000967 -0.000000130 48 1 -0.000000550 0.000000969 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000019 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.77D-11 DEPred=-2.10D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.66395928D-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= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 -0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27931 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 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D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-5.830556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976547 6.695302 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386829 9.360413 -0.036204 4 8 0 1.081051 8.426428 4.479426 5 7 0 1.111856 11.203955 5.090590 6 7 0 2.122270 10.931485 5.941108 7 7 0 2.691556 12.622697 4.553005 8 7 0 -0.489685 7.380874 6.490437 9 7 0 3.765479 4.212467 11.970507 10 6 0 3.042659 11.807035 5.579357 11 6 0 1.468292 12.209232 4.271962 12 6 0 -0.110367 10.433907 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352873 8.342776 4.378975 15 6 0 -1.366031 7.118858 3.456107 16 6 0 -1.475979 7.894148 5.808418 17 6 0 -2.183958 7.277343 8.050466 18 6 0 -0.864673 7.031821 7.769169 19 6 0 2.980414 4.692543 11.260195 20 6 0 0.122899 6.437261 8.679395 21 6 0 -0.115362 6.360412 10.059265 22 6 0 0.815480 5.786785 10.908721 23 6 0 2.015186 5.282244 10.387341 24 6 0 2.268703 5.360251 9.011654 25 6 0 1.328082 5.933240 8.170914 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299774 9.720096 0.665690 29 6 0 0.335907 10.505880 0.054371 30 6 0 -0.782582 10.869139 0.796872 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999940 11.861958 6.080457 33 1 0 0.813883 12.605662 3.508088 34 1 0 0.898240 7.980062 5.329390 35 1 0 -2.211523 8.977192 4.142400 36 1 0 -2.733956 7.069974 8.957253 37 1 0 -1.029245 6.767126 10.479603 38 1 0 0.623771 5.734299 11.974972 39 1 0 3.197099 4.969613 8.608938 40 1 0 1.518944 5.987346 7.104984 41 1 0 1.958263 8.675604 2.423279 42 1 0 0.459449 10.823638 -0.974775 43 1 0 -1.569419 11.481996 0.371147 44 1 0 -0.941495 11.084444 4.839074 45 1 0 -0.251448 10.109593 6.148627 46 1 0 -0.485081 6.498887 3.638098 47 1 0 -2.260438 6.516990 3.635705 48 1 0 -1.365579 7.427192 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441304 3.879321 5.595374 2.844138 0.000000 6 N 5.930894 5.179773 6.185994 3.081551 1.348539 7 N 7.626723 5.320052 5.638811 4.495309 2.190268 8 N 2.553706 5.260900 7.402024 2.757636 4.374981 9 N 9.342828 12.683479 13.136329 9.004439 10.161490 10 C 7.211360 5.838228 6.160406 4.060327 2.081009 11 C 6.590727 4.012934 5.245929 3.808228 1.344537 12 C 4.083917 3.010026 5.825366 2.419677 1.444803 13 C 4.031221 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806260 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770317 4.068560 5.337431 19 C 8.183196 11.567643 12.237237 7.970464 9.162643 20 C 3.979691 7.629873 9.467411 4.744953 6.048053 21 C 4.695276 8.721830 10.824946 6.069137 7.046539 22 C 6.069271 9.946339 11.620299 6.955147 7.955138 23 C 6.759253 10.210652 11.199101 6.757363 7.996139 24 C 6.292592 9.301364 9.893381 5.599380 7.131755 25 C 4.977813 7.982410 8.956743 4.461400 6.108648 26 C 5.260832 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670855 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922374 2.342254 3.607692 4.795954 4.704999 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998600 6.913349 6.802454 4.783939 3.123112 33 H 6.772228 3.405401 5.056461 4.298938 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239775 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244363 10.599567 6.036984 6.843329 37 H 4.419137 8.734480 11.356800 6.573337 7.301454 38 H 6.765954 10.809611 12.669862 7.977460 8.806252 39 H 7.118197 9.739999 9.730064 5.786199 7.456141 40 H 4.921977 7.361053 7.945273 3.610322 5.606828 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112195 43 H 7.364055 2.554662 4.507654 5.765365 5.435042 44 H 4.146936 2.310669 6.149664 3.359328 2.072148 45 H 3.494180 3.840469 6.765642 2.719343 2.043445 46 H 4.204450 4.648768 5.471444 2.622216 5.176640 47 H 3.462242 4.386563 6.570013 3.939970 5.954553 48 H 4.608825 3.468109 4.877591 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430446 0.000000 9 N 9.176001 11.265195 7.627345 0.000000 10 C 1.320821 1.357194 5.735715 9.952222 0.000000 11 C 2.201448 1.321481 5.662892 11.335472 2.085588 12 C 2.431634 3.599816 3.369514 10.035488 3.470106 13 C 3.293712 4.409000 2.965450 10.001891 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723872 15 C 5.734074 6.925276 3.169195 10.357342 6.776707 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028743 8.035899 2.305422 7.756030 7.344523 18 C 5.241280 7.365349 1.377538 6.858447 6.547152 19 C 8.243391 10.390244 6.482229 1.162473 9.104493 20 C 5.629720 7.866684 2.461138 5.389760 6.853446 21 C 6.546825 8.798517 3.730683 4.829849 7.727119 22 C 7.269994 9.520739 4.875019 3.508328 8.343012 23 C 7.189879 9.401021 5.085713 2.591209 8.169780 24 C 6.363045 8.532378 4.248312 3.508925 7.344433 25 C 5.530390 7.726393 2.867737 4.831033 6.645104 26 C 4.018410 4.363598 4.421631 11.335525 4.647801 27 C 4.390744 4.473070 5.177744 11.501341 4.770322 28 C 5.474852 5.047115 6.527006 12.814545 5.615790 29 C 6.166515 5.501609 7.202098 13.905514 6.288481 30 C 5.908064 5.408617 6.683597 13.778472 6.195506 31 C 4.902782 4.859091 5.358745 12.559739 5.424611 32 H 2.100201 2.150279 6.356487 9.657245 1.081898 33 H 3.230222 2.148906 6.155656 12.278851 3.145697 34 H 3.253205 5.037143 1.906145 8.155996 4.393943 35 H 5.082949 6.123600 3.320578 10.941043 6.138346 36 H 6.898646 8.925598 3.349417 7.712827 8.198732 37 H 6.918950 9.124507 4.072009 5.633689 8.123638 38 H 8.103317 10.334957 5.833619 3.490891 9.145109 39 H 6.619402 8.676166 4.888210 3.492345 7.480144 40 H 5.114990 7.205241 2.520749 5.645391 6.206290 41 H 4.182226 4.544556 4.920422 10.692763 4.576309 42 H 7.113793 6.226979 8.275438 14.906970 7.113136 43 H 6.704931 6.078243 7.445182 14.691914 6.964364 44 H 3.259530 3.955644 4.080143 10.965264 4.116266 45 H 2.520537 4.186044 2.760344 9.209022 3.749202 46 H 5.634719 6.959103 2.985592 9.629331 6.662573 47 H 6.634062 7.914754 3.468625 10.539992 7.738553 48 H 6.076981 6.932221 4.175831 11.318493 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669241 4.379704 4.263925 3.667474 4.342977 19 C 10.374128 8.959116 8.918851 8.913629 9.256478 20 C 7.385879 5.359522 5.276053 4.929758 5.473960 21 C 8.379113 6.405310 6.522874 6.142223 6.763218 22 C 9.258540 7.483788 7.588469 7.339785 7.878761 23 C 9.256355 7.670939 7.620077 7.537317 7.927660 24 C 8.367430 6.824742 6.587924 6.593406 6.867904 25 C 7.389827 5.626442 5.332760 5.231843 5.558178 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619729 3.661341 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081901 4.350867 5.121835 5.093165 30 C 4.351843 4.392866 3.848359 4.420317 4.634280 31 C 3.660862 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211565 6.628144 7.627441 33 H 1.081163 2.855967 3.585267 4.860604 5.904214 34 H 4.396475 2.661602 1.921875 2.470296 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125442 5.740515 5.870936 4.948540 5.668882 37 H 8.624907 6.561745 6.816847 6.309127 7.040359 38 H 10.098234 8.346797 8.551325 8.271061 8.857053 39 H 8.614535 7.279943 6.928154 7.069164 7.210624 40 H 6.836699 5.136352 4.614102 4.607224 4.787244 41 H 4.017988 3.823910 2.724596 3.859941 3.813283 42 H 5.519592 6.129900 5.434732 6.172668 6.057267 43 H 4.997291 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221221 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158040 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755865 27 C 4.868285 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522814 7.897536 11.846703 8.739652 29 C 6.573671 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719733 9.088213 31 C 4.527861 6.852908 6.606898 11.480079 7.760466 32 H 6.767807 7.946083 7.060201 8.903349 7.156345 33 H 5.721307 7.616511 7.214019 11.287448 8.078927 34 H 2.423585 4.171092 3.155875 7.093495 3.768809 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603768 2.939243 37 H 4.825942 2.737589 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638031 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776599 8.662070 13.615029 9.866118 44 H 3.376876 5.133300 5.001511 9.872617 6.121872 45 H 2.554098 3.920871 3.531981 8.118959 4.475595 46 H 2.763860 4.791781 4.182566 8.565564 5.078200 47 H 2.689353 4.480412 4.393033 9.430163 5.579020 48 H 3.434340 5.703709 5.399251 10.233842 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030040 9.070252 9.022087 7.912763 6.702742 27 C 8.693416 9.600036 9.352072 8.129145 7.045224 28 C 10.076177 10.982949 10.710595 9.465844 8.406513 29 C 10.839117 11.845538 11.699428 10.509336 9.368656 30 C 10.323068 11.429507 11.446309 10.350886 9.121101 31 C 8.969702 10.100044 10.178341 9.135334 7.873684 32 H 7.939372 8.388125 8.110557 7.339025 6.830705 33 H 9.098602 10.063124 10.119274 9.214214 8.156442 34 H 5.101213 5.995519 5.840262 4.722357 3.528243 35 H 6.800789 8.069978 8.397440 7.540845 6.166309 36 H 2.928301 4.248917 5.272142 5.287033 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244290 9.036258 8.657044 7.382048 6.399452 42 H 11.916411 12.911783 12.736760 11.526091 10.407408 43 H 11.054616 12.213256 12.313019 11.263450 10.001027 44 H 7.088679 8.245773 8.555159 7.777030 6.541180 45 H 5.419222 6.517937 6.812314 6.091333 4.901681 46 H 6.433293 7.420277 7.299578 6.144504 4.914665 47 H 6.774068 7.930399 8.086417 7.124044 5.812603 48 H 7.826018 8.928284 8.927712 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418580 7.181768 7.195448 33 H 3.147788 3.670840 4.079437 4.070099 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306288 9.593964 10.024511 9.210501 37 H 8.335464 9.140074 10.509865 11.159185 10.518681 38 H 10.049662 10.625016 12.010138 12.843348 12.381209 39 H 8.134274 8.165554 9.447863 10.583823 10.567434 40 H 5.881503 6.107376 7.446205 8.457415 8.301880 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732558 5.438117 5.221128 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187453 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025311 4.971964 0.000000 35 H 2.829409 7.117599 4.766679 3.474743 0.000000 36 H 7.850808 8.751252 8.539578 5.213683 5.205116 37 H 9.141897 8.402529 9.278343 5.631261 6.814861 38 H 11.035685 9.148334 10.905957 7.020152 8.938928 39 H 9.429380 7.385268 9.487235 5.010289 8.078605 40 H 7.113877 6.458797 7.565506 2.740242 5.624275 41 H 3.368889 5.262722 4.234592 3.170632 4.520337 42 H 3.389604 7.961751 4.837075 6.929716 6.060440 43 H 2.135748 7.984882 4.096724 6.552637 4.572602 44 H 2.806358 5.153964 2.677122 3.641733 2.557115 45 H 4.104363 4.598883 3.786520 2.554962 3.024761 46 H 4.246114 7.405610 6.244750 2.639683 3.062176 47 H 4.424437 8.587073 6.821998 3.871226 2.512315 48 H 3.062604 7.870491 5.725148 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305495 0.000000 38 H 4.707970 2.456689 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763417 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801809 10.083004 7.316520 5.416465 42 H 11.087516 12.242315 13.914896 11.559062 9.476010 43 H 9.723338 11.167035 13.133729 11.532217 9.223541 44 H 6.023975 7.103696 9.055117 8.290416 6.096599 45 H 4.826024 5.525795 7.338630 6.660706 4.587137 46 H 5.803188 6.868352 8.444976 6.372314 4.036965 47 H 5.371116 6.958257 8.858591 7.544013 5.157532 48 H 6.700439 8.105764 9.917403 8.081603 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056412 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904013 4.822615 48 H 3.550592 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614102833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000023 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2816 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000061 0.000000570 0.000000230 2 9 0.000000333 0.000001043 0.000000626 3 9 -0.000000305 0.000000495 -0.000000039 4 8 -0.000000096 -0.000000002 -0.000000086 5 7 0.000000630 -0.000000121 0.000000401 6 7 0.000000598 -0.000000476 0.000000321 7 7 0.000000944 -0.000000421 0.000000472 8 7 -0.000000105 -0.000000010 -0.000000133 9 7 -0.000000406 -0.000002059 -0.000001070 10 6 0.000000808 -0.000000709 0.000000351 11 6 0.000000766 -0.000000073 0.000000574 12 6 0.000000475 0.000000168 0.000000371 13 6 0.000000045 0.000000352 0.000000172 14 6 -0.000000143 0.000000558 0.000000119 15 6 -0.000000544 0.000000802 -0.000000092 16 6 -0.000000295 0.000000421 0.000000054 17 6 -0.000000071 0.000000167 -0.000000010 18 6 -0.000000159 -0.000000128 -0.000000149 19 6 -0.000000615 -0.000001555 -0.000001140 20 6 -0.000000207 -0.000000521 -0.000000431 21 6 -0.000000070 -0.000000759 -0.000000273 22 6 -0.000000058 -0.000001175 -0.000000583 23 6 -0.000000247 -0.000001364 -0.000000709 24 6 -0.000000449 -0.000001120 -0.000000588 25 6 -0.000000338 -0.000000742 -0.000000550 26 6 0.000000038 0.000000546 0.000000217 27 6 -0.000000135 0.000000417 0.000000068 28 6 -0.000000170 0.000000653 0.000000101 29 6 -0.000000006 0.000000970 0.000000363 30 6 0.000000129 0.000001119 0.000000562 31 6 0.000000114 0.000000942 0.000000451 32 1 0.000000881 -0.000001009 0.000000272 33 1 0.000000833 0.000000243 0.000000701 34 1 -0.000000146 -0.000000121 -0.000000143 35 1 -0.000000004 0.000000868 0.000000324 36 1 -0.000000057 0.000000113 0.000000028 37 1 0.000000003 -0.000000604 -0.000000190 38 1 -0.000000103 -0.000001276 -0.000000571 39 1 -0.000000594 -0.000001233 -0.000000923 40 1 -0.000000447 -0.000000567 -0.000000583 41 1 -0.000000253 0.000000157 -0.000000113 42 1 -0.000000041 0.000001143 0.000000407 43 1 0.000000251 0.000001394 0.000000712 44 1 0.000000574 0.000000428 0.000000609 45 1 0.000000451 0.000000010 0.000000334 46 1 -0.000000662 0.000000534 -0.000000292 47 1 -0.000000656 0.000000967 -0.000000127 48 1 -0.000000553 0.000000965 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000043 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 2.77D-11 DEPred=-5.83D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.29105720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.209197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976556 6.695310 2 9 0 -1.994934 10.815067 2.800227 3 9 0 2.386817 9.360394 -0.036210 4 8 0 1.081048 8.426433 4.479428 5 7 0 1.111866 11.203955 5.090585 6 7 0 2.122269 10.931491 5.941119 7 7 0 2.691585 12.622671 4.552990 8 7 0 -0.489686 7.380885 6.490444 9 7 0 3.765483 4.212468 11.970504 10 6 0 3.042671 11.807025 5.579360 11 6 0 1.468320 12.209214 4.271943 12 6 0 -0.110363 10.433917 5.116123 13 6 0 -0.055274 9.193684 4.184160 14 6 0 -1.352877 8.342786 4.378981 15 6 0 -1.366042 7.118866 3.456115 16 6 0 -1.475981 7.894160 5.808426 17 6 0 -2.183960 7.277348 8.050471 18 6 0 -0.864675 7.031826 7.769175 19 6 0 2.980418 4.692544 11.260193 20 6 0 0.122897 6.437263 8.679398 21 6 0 -0.115390 6.360351 10.059260 22 6 0 0.815452 5.786723 10.908714 23 6 0 2.015188 5.282246 10.387341 24 6 0 2.268733 5.360315 9.011663 25 6 0 1.328109 5.933304 8.170924 26 6 0 0.068878 9.646684 2.734783 27 6 0 1.185276 9.289554 1.978181 28 6 0 1.299765 9.720082 0.665685 29 6 0 0.335899 10.505868 0.054365 30 6 0 -0.782588 10.869133 0.796867 31 6 0 -0.895174 10.438613 2.108431 32 1 0 3.999947 11.861947 6.080468 33 1 0 0.813922 12.605636 3.508055 34 1 0 0.898236 7.980070 5.329394 35 1 0 -2.211525 8.977205 4.142408 36 1 0 -2.733959 7.069980 8.957257 37 1 0 -1.029298 6.767012 10.479595 38 1 0 0.623721 5.734187 11.974958 39 1 0 3.197152 4.969727 8.608952 40 1 0 1.518994 5.987456 7.105001 41 1 0 1.958255 8.675596 2.423277 42 1 0 0.459439 10.823621 -0.974783 43 1 0 -1.569423 11.481990 0.371142 44 1 0 -0.941487 11.084458 4.839068 45 1 0 -0.251446 10.109607 6.148624 46 1 0 -0.485091 6.498894 3.638104 47 1 0 -2.260448 6.517000 3.635719 48 1 0 -1.365594 7.427198 2.407771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441311 3.879327 5.595378 2.844133 0.000000 6 N 5.930892 5.179779 6.186016 3.081558 1.348539 7 N 7.626731 5.320063 5.638802 4.495293 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374979 9 N 9.342830 12.683481 13.136325 9.004438 10.161489 10 C 7.211361 5.838238 6.160421 4.060322 2.081009 11 C 6.590739 4.012944 5.245912 3.808210 1.344537 12 C 4.083926 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712550 3.806257 5.595063 2.957219 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973230 5.919598 18 C 2.540648 6.346719 8.770317 4.068562 5.337435 19 C 8.183197 11.567646 12.237234 7.970464 9.162642 20 C 3.979691 7.629878 9.467410 4.744955 6.048057 21 C 4.695275 8.721854 10.824963 6.069159 7.046587 22 C 6.069271 9.946360 11.620313 6.955165 7.955180 23 C 6.759254 10.210656 11.199099 6.757364 7.996140 24 C 6.292595 9.301350 9.893361 5.599360 7.131713 25 C 4.977816 7.982394 8.956721 4.461376 6.108602 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588153 4.075574 1.343024 4.033114 4.670860 29 C 7.835310 3.614989 2.350868 4.945754 5.143245 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998598 6.913359 6.802478 4.783938 3.123112 33 H 6.772246 3.405411 5.056423 4.298914 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447739 7.244368 10.599566 6.036986 6.843338 37 H 4.419134 8.734524 11.356832 6.573374 7.301540 38 H 6.765951 10.809643 12.669887 7.977487 8.806318 39 H 7.118200 9.739971 9.730027 5.786163 7.456066 40 H 4.921983 7.361018 7.945232 3.610268 5.606736 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364058 2.554662 4.507654 5.765366 5.435049 44 H 4.146951 2.310669 6.149662 3.359328 2.072149 45 H 3.494186 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648764 5.471437 2.622217 5.176637 47 H 3.462234 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468104 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430438 0.000000 9 N 9.175996 11.265180 7.627345 0.000000 10 C 1.320821 1.357194 5.735707 9.952209 0.000000 11 C 2.201448 1.321481 5.662887 11.335464 2.085588 12 C 2.431634 3.599816 3.369517 10.035494 3.470106 13 C 3.293718 4.408994 2.965451 10.001893 4.286421 14 C 4.606333 5.891126 2.475606 10.044320 5.723871 15 C 5.734079 6.925268 3.169196 10.357341 6.776706 16 C 4.710668 6.426783 1.304369 8.888139 5.981739 17 C 6.028743 8.035907 2.305422 7.756032 7.344524 18 C 5.241279 7.365350 1.377538 6.858448 6.547149 19 C 8.243386 10.390231 6.482230 1.162473 9.104481 20 C 5.629719 7.866681 2.461138 5.389761 6.853441 21 C 6.546872 8.798567 3.730689 4.829848 7.727167 22 C 7.270035 9.520782 4.875023 3.508327 8.343054 23 C 7.189877 9.401011 5.085714 2.591209 8.169770 24 C 6.362994 8.532314 4.248308 3.508925 7.344369 25 C 5.530334 7.726328 2.867731 4.831033 6.645037 26 C 4.018424 4.363595 4.421631 11.335525 4.647809 27 C 4.390762 4.473061 5.177744 11.501339 4.770332 28 C 5.474873 5.047110 6.527005 12.814543 5.615804 29 C 6.166534 5.501612 7.202098 13.905513 6.288497 30 C 5.908080 5.408625 6.683597 13.778472 6.195521 31 C 4.902794 4.859097 5.358746 12.559741 5.424622 32 H 2.100200 2.150279 6.356477 9.657227 1.081898 33 H 3.230222 2.148906 6.155653 12.278845 3.145697 34 H 3.253206 5.037127 1.906145 8.155996 4.393935 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898645 8.925608 3.349417 7.712832 8.198734 37 H 6.919034 9.124602 4.072021 5.633687 8.123728 38 H 8.103384 10.335032 5.833625 3.490891 9.145182 39 H 6.619315 8.676058 4.888203 3.492345 7.480036 40 H 5.114884 7.205124 2.520737 5.645390 6.206170 41 H 4.182245 4.544540 4.920420 10.692761 4.576315 42 H 7.113813 6.226984 8.275438 14.906969 7.113154 43 H 6.704945 6.078256 7.445183 14.691915 6.964381 44 H 3.259527 3.955648 4.080149 10.965272 4.116267 45 H 2.520531 4.186045 2.760348 9.209031 3.749199 46 H 5.634724 6.959090 2.985594 9.629331 6.662569 47 H 6.634064 7.914748 3.468624 10.539989 7.738551 48 H 6.076989 6.932215 4.175832 11.318494 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379714 1.552343 0.000000 14 C 4.787470 2.541662 1.563891 0.000000 15 C 5.883096 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206922 4.782691 4.811654 3.912249 4.669284 18 C 6.669245 4.379713 4.263929 3.667475 4.342974 19 C 10.374121 8.959122 8.918852 8.913629 9.256477 20 C 7.385881 5.359532 5.276056 4.929758 5.473957 21 C 8.379163 6.405355 6.522898 6.142230 6.763209 22 C 9.258583 7.483826 7.588490 7.339790 7.878753 23 C 9.256351 7.670946 7.620080 7.537318 7.927659 24 C 8.367379 6.824717 6.587907 6.593401 6.867911 25 C 7.389774 5.626413 5.332740 5.231837 5.558186 26 C 3.299675 2.514486 1.523586 2.534743 2.994859 27 C 3.723691 3.582587 2.532686 3.619728 3.661338 28 C 4.385121 4.722756 3.806953 4.766762 4.653961 29 C 4.687401 5.081902 4.350867 5.121835 5.093161 30 C 4.351845 4.392866 3.848358 4.420316 4.634276 31 C 3.660863 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211567 6.628142 7.627442 33 H 1.081163 2.855968 3.585253 4.860598 5.904200 34 H 4.396459 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125457 5.740526 5.870940 4.948539 5.668876 37 H 8.624999 6.561819 6.816888 6.309141 7.040346 38 H 10.098305 8.346853 8.551356 8.271070 8.857041 39 H 8.614446 7.279895 6.928122 7.069154 7.210635 40 H 6.836596 5.136287 4.614057 4.607212 4.787262 41 H 4.017966 3.823911 2.724596 3.859940 3.813281 42 H 5.519587 6.129901 5.434732 6.172667 6.057263 43 H 4.997298 5.073673 4.697669 5.095514 5.347455 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068387 4.220114 2.782949 2.168384 1.092501 47 H 6.834456 4.707090 3.511155 2.170166 1.092915 48 H 5.862924 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975358 4.403180 3.772243 2.451089 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451183 2.423804 25 C 4.158037 3.762392 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749269 10.281205 6.755868 27 C 4.868284 7.230037 6.544864 10.512411 7.360063 28 C 6.122626 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983916 8.545679 12.898015 9.538874 30 C 5.869154 8.214592 7.958940 12.719734 9.088216 31 C 4.527862 6.852912 6.606901 11.480081 7.760469 32 H 6.767801 7.946079 7.060194 8.903332 7.156336 33 H 5.721308 7.616528 7.214027 11.287443 8.078932 34 H 2.423584 4.171093 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825952 2.737578 2.728298 4.581546 2.162637 38 H 6.862969 5.066164 4.646267 2.673935 3.406736 39 H 6.183318 5.881614 4.632052 2.674487 3.407296 40 H 3.779749 4.033560 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746825 6.893310 42 H 7.638030 10.050811 9.622254 13.915461 10.609270 43 H 6.515006 8.776603 8.662073 13.615030 9.866121 44 H 3.376883 5.133316 5.001525 9.872626 6.121885 45 H 2.554100 3.920883 3.531992 8.118968 4.475607 46 H 2.763860 4.791777 4.182564 8.565564 5.078198 47 H 2.689352 4.480403 4.393027 9.430160 5.579014 48 H 3.434340 5.703704 5.399249 10.233842 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030062 9.070271 9.022089 7.912746 6.702722 27 C 8.693435 9.600053 9.352072 8.129125 7.045203 28 C 10.076196 10.982965 10.710594 9.465824 8.406492 29 C 10.839137 11.845556 11.699429 10.509317 9.368636 30 C 10.323090 11.429526 11.446311 10.350870 9.121083 31 C 8.969725 10.100064 10.178344 9.135318 7.873666 32 H 7.939418 8.388165 8.110542 7.338953 6.830632 33 H 9.098654 10.063167 10.119272 9.214166 8.156393 34 H 5.101232 5.995535 5.840263 4.722339 3.528220 35 H 6.800798 8.069985 8.397441 7.540839 6.166302 36 H 2.928291 4.248912 5.272147 5.287045 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410114 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244307 9.036273 8.657042 7.382027 6.399429 42 H 11.916430 12.911800 12.736760 11.526073 10.407388 43 H 11.054638 12.213276 12.313022 11.263434 10.001010 44 H 7.088726 8.245813 8.555170 7.777010 6.541156 45 H 5.419272 6.517979 6.812325 6.091311 4.901653 46 H 6.433282 7.420268 7.299577 6.144514 4.914676 47 H 6.774046 7.930380 8.086414 7.124056 5.812618 48 H 7.826012 8.928278 8.927712 7.816120 6.534653 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617321 5.600745 6.418601 7.181790 7.195467 33 H 3.147766 3.670806 4.079403 4.070074 3.593720 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335503 9.140110 10.509900 11.159222 10.518720 38 H 10.049692 10.625043 12.010165 12.843376 12.381239 39 H 8.134241 8.165518 9.447828 10.583789 10.567402 40 H 5.881461 6.107332 7.446163 8.457377 8.301842 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651473 4.732551 5.438111 5.221122 47 H 4.004044 4.723082 5.635243 5.956356 5.402241 48 H 2.662849 3.187452 3.923814 4.232234 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462598 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025305 4.971946 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751249 8.539600 5.213684 5.205115 37 H 9.141938 8.402618 9.278436 5.631294 6.814878 38 H 11.035715 9.148408 10.906028 7.020176 8.938939 39 H 9.429349 7.385148 9.487152 5.010258 8.078594 40 H 7.113839 6.458672 7.565412 2.740188 5.624262 41 H 3.368889 5.262735 4.234554 3.170632 4.520337 42 H 3.389604 7.961776 4.837051 6.929716 6.060441 43 H 2.135748 7.984901 4.096722 6.552637 4.572602 44 H 2.806357 5.153963 2.677133 3.641734 2.557117 45 H 4.104362 4.598879 3.786526 2.554963 3.024756 46 H 4.246110 7.405609 6.244729 2.639685 3.062175 47 H 4.424435 8.587072 6.821989 3.871227 2.512316 48 H 3.062600 7.870497 5.725132 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707958 2.456686 0.000000 39 H 6.301623 4.959074 4.305455 0.000000 40 H 4.763436 4.299929 4.958038 2.472621 0.000000 41 H 8.202913 8.801842 10.083029 7.316482 5.416418 42 H 11.087517 12.242352 13.914924 11.559027 9.475972 43 H 9.723341 11.167076 13.133760 11.532186 9.223506 44 H 6.023992 7.103774 9.055175 8.290374 6.096544 45 H 4.826036 5.525876 7.338691 6.660661 4.587073 46 H 5.803183 6.868337 8.444961 6.372330 4.036991 47 H 5.371105 6.958224 8.858563 7.544037 5.157568 48 H 6.700433 8.105756 9.917395 8.081612 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393287 6.056406 4.762143 4.403924 47 H 4.891524 6.870334 5.982149 4.904016 4.822614 48 H 3.550593 5.129142 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614742616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000044 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000114 0.000000610 0.000000157 2 9 0.000000278 0.000001080 0.000000646 3 9 -0.000000332 0.000000512 -0.000000027 4 8 -0.000000154 0.000000015 -0.000000093 5 7 0.000000571 -0.000000048 0.000000375 6 7 0.000000741 -0.000000622 0.000000242 7 7 0.000000793 -0.000000400 0.000000556 8 7 -0.000000281 0.000000037 -0.000000100 9 7 -0.000000462 -0.000002007 -0.000001116 10 6 0.000000820 -0.000000677 0.000000370 11 6 0.000000918 -0.000000030 0.000000546 12 6 0.000000380 0.000000121 0.000000431 13 6 0.000000070 0.000000315 0.000000145 14 6 -0.000000145 0.000000710 0.000000149 15 6 -0.000000497 0.000000729 -0.000000104 16 6 0.000000041 0.000000316 0.000000027 17 6 -0.000000022 0.000000108 0.000000018 18 6 -0.000000150 -0.000000135 -0.000000163 19 6 -0.000000264 -0.000001818 -0.000000836 20 6 -0.000000229 -0.000000535 -0.000000272 21 6 -0.000000112 -0.000000715 -0.000000417 22 6 -0.000000197 -0.000001064 -0.000000528 23 6 -0.000000422 -0.000001249 -0.000000764 24 6 -0.000000455 -0.000001134 -0.000000886 25 6 -0.000000377 -0.000000765 -0.000000558 26 6 0.000000009 0.000000575 0.000000259 27 6 -0.000000138 0.000000440 0.000000038 28 6 -0.000000115 0.000000603 0.000000155 29 6 -0.000000052 0.000001007 0.000000367 30 6 0.000000154 0.000001131 0.000000475 31 6 0.000000205 0.000000887 0.000000480 32 1 0.000000873 -0.000001009 0.000000260 33 1 0.000000804 0.000000217 0.000000712 34 1 -0.000000142 -0.000000111 -0.000000167 35 1 -0.000000027 0.000000844 0.000000321 36 1 0.000000015 0.000000119 0.000000029 37 1 0.000000062 -0.000000546 -0.000000203 38 1 -0.000000051 -0.000001244 -0.000000516 39 1 -0.000000568 -0.000001300 -0.000000904 40 1 -0.000000497 -0.000000598 -0.000000575 41 1 -0.000000234 0.000000152 -0.000000135 42 1 -0.000000035 0.000001139 0.000000411 43 1 0.000000248 0.000001393 0.000000727 44 1 0.000000563 0.000000429 0.000000544 45 1 0.000000450 0.000000029 0.000000370 46 1 -0.000000685 0.000000532 -0.000000298 47 1 -0.000000678 0.000000969 -0.000000117 48 1 -0.000000556 0.000000986 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000040 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= -4.59D-11 DEPred=-2.21D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.02953432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.083711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976549 6.695303 2 9 0 -1.994932 10.815062 2.800228 3 9 0 2.386829 9.360412 -0.036204 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111857 11.203956 5.090588 6 7 0 2.122272 10.931486 5.941106 7 7 0 2.691554 12.622700 4.553003 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765477 4.212463 11.970507 10 6 0 3.042660 11.807038 5.579354 11 6 0 1.468290 12.209234 4.271961 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352873 8.342776 4.378975 15 6 0 -1.366031 7.118858 3.456107 16 6 0 -1.475979 7.894148 5.808419 17 6 0 -2.183958 7.277345 8.050467 18 6 0 -0.864673 7.031821 7.769170 19 6 0 2.980413 4.692539 11.260195 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115363 6.360409 10.059266 22 6 0 0.815478 5.786781 10.908721 23 6 0 2.015185 5.282242 10.387341 24 6 0 2.268704 5.360252 9.011655 25 6 0 1.328083 5.933242 8.170915 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299774 9.720094 0.665690 29 6 0 0.335907 10.505879 0.054371 30 6 0 -0.782582 10.869138 0.796872 31 6 0 -0.895171 10.438613 2.108434 32 1 0 3.999941 11.861961 6.080452 33 1 0 0.813879 12.605663 3.508087 34 1 0 0.898240 7.980062 5.329391 35 1 0 -2.211523 8.977192 4.142400 36 1 0 -2.733955 7.069978 8.957255 37 1 0 -1.029247 6.767121 10.479603 38 1 0 0.623768 5.734293 11.974971 39 1 0 3.197101 4.969616 8.608939 40 1 0 1.518946 5.987350 7.104985 41 1 0 1.958263 8.675603 2.423279 42 1 0 0.459449 10.823636 -0.974776 43 1 0 -1.569418 11.481995 0.371147 44 1 0 -0.941495 11.084444 4.839075 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485081 6.498887 3.638099 47 1 0 -2.260438 6.516990 3.635706 48 1 0 -1.365578 7.427191 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441304 3.879320 5.595374 2.844139 0.000000 6 N 5.930895 5.179772 6.185992 3.081551 1.348539 7 N 7.626722 5.320049 5.638812 4.495311 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374982 9 N 9.342828 12.683479 13.136330 9.004440 10.161494 10 C 7.211360 5.838226 6.160405 4.060328 2.081009 11 C 6.590726 4.012932 5.245931 3.808230 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712555 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262277 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346715 8.770317 4.068560 5.337432 19 C 8.183196 11.567643 12.237238 7.970465 9.162647 20 C 3.979691 7.629874 9.467411 4.744954 6.048055 21 C 4.695276 8.721831 10.824948 6.069139 7.046543 22 C 6.069271 9.946340 11.620300 6.955149 7.955143 23 C 6.759253 10.210652 11.199102 6.757364 7.996142 24 C 6.292592 9.301364 9.893381 5.599380 7.131756 25 C 4.977813 7.982410 8.956742 4.461399 6.108649 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602069 1.352690 4.066142 3.684555 3.675208 32 H 7.998602 6.913347 6.802453 4.783940 3.123112 33 H 6.772226 3.405399 5.056464 4.298940 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419137 8.734482 11.356801 6.573339 7.301460 38 H 6.765954 10.809613 12.669864 7.977462 8.806258 39 H 7.118197 9.739999 9.730063 5.786198 7.456141 40 H 4.921977 7.361051 7.945272 3.610320 5.606826 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595522 5.990102 6.112194 43 H 7.364055 2.554662 4.507654 5.765365 5.435041 44 H 4.146934 2.310669 6.149664 3.359328 2.072148 45 H 3.494179 3.840470 6.765642 2.719343 2.043446 46 H 4.204450 4.648769 5.471444 2.622216 5.176641 47 H 3.462243 4.386564 6.570012 3.939971 5.954553 48 H 4.608826 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430449 0.000000 9 N 9.176006 11.265202 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952230 0.000000 11 C 2.201448 1.321481 5.662894 11.335477 2.085588 12 C 2.431634 3.599816 3.369514 10.035490 3.470106 13 C 3.293712 4.409001 2.965450 10.001892 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169195 10.357341 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981745 17 C 6.028745 8.035900 2.305422 7.756029 7.344525 18 C 5.241283 7.365352 1.377538 6.858447 6.547155 19 C 8.243396 10.390251 6.482229 1.162473 9.104500 20 C 5.629724 7.866688 2.461138 5.389760 6.853450 21 C 6.546831 8.798523 3.730683 4.829849 7.727126 22 C 7.270001 9.520746 4.875019 3.508327 8.343020 23 C 7.189884 9.401026 5.085713 2.591209 8.169786 24 C 6.363047 8.532382 4.248312 3.508925 7.344437 25 C 5.530391 7.726395 2.867737 4.831033 6.645106 26 C 4.018409 4.363598 4.421631 11.335526 4.647800 27 C 4.390742 4.473071 5.177745 11.501341 4.770322 28 C 5.474850 5.047115 6.527006 12.814546 5.615788 29 C 6.166514 5.501608 7.202098 13.905515 6.288479 30 C 5.908063 5.408615 6.683597 13.778472 6.195504 31 C 4.902781 4.859089 5.358745 12.559740 5.424609 32 H 2.100201 2.150279 6.356490 9.657254 1.081898 33 H 3.230222 2.148906 6.155657 12.278856 3.145697 34 H 3.253206 5.037145 1.906146 8.155997 4.393946 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898648 8.925598 3.349417 7.712827 8.198734 37 H 6.918957 9.124514 4.072010 5.633689 8.123646 38 H 8.103325 10.334966 5.833619 3.490891 9.145119 39 H 6.619403 8.676168 4.888210 3.492345 7.480145 40 H 5.114988 7.205241 2.520748 5.645390 6.206289 41 H 4.182225 4.544558 4.920422 10.692764 4.576309 42 H 7.113791 6.226978 8.275438 14.906971 7.113134 43 H 6.704929 6.078240 7.445182 14.691915 6.964362 44 H 3.259530 3.955643 4.080142 10.965265 4.116266 45 H 2.520537 4.186044 2.760345 9.209023 3.749203 46 H 5.634720 6.959105 2.985592 9.629330 6.662574 47 H 6.634062 7.914755 3.468624 10.539990 7.738554 48 H 6.076980 6.932220 4.175831 11.318492 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669242 4.379704 4.263925 3.667474 4.342977 19 C 10.374132 8.959117 8.918851 8.913629 9.256477 20 C 7.385881 5.359523 5.276053 4.929758 5.473959 21 C 8.379117 6.405313 6.522875 6.142224 6.763217 22 C 9.258545 7.483790 7.588471 7.339785 7.878760 23 C 9.256359 7.670940 7.620078 7.537317 7.927659 24 C 8.367432 6.824741 6.587924 6.593405 6.867904 25 C 7.389829 5.626442 5.332760 5.231843 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661340 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081902 4.350867 5.121835 5.093164 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904215 34 H 4.396477 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624912 6.561748 6.816849 6.309128 7.040358 38 H 10.098240 8.346800 8.551327 8.271061 8.857052 39 H 8.614536 7.279942 6.928153 7.069163 7.210623 40 H 6.836697 5.136350 4.614101 4.607223 4.787244 41 H 4.017990 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175700 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281205 6.755866 27 C 4.868284 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527861 6.852908 6.606898 11.480080 7.760466 32 H 6.767809 7.946085 7.060205 8.903358 7.156350 33 H 5.721307 7.616510 7.214020 11.287452 8.078928 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515006 8.776599 8.662070 13.615029 9.866118 44 H 3.376875 5.133298 5.001511 9.872618 6.121872 45 H 2.554099 3.920871 3.531981 8.118960 4.475596 46 H 2.763860 4.791781 4.182566 8.565563 5.078199 47 H 2.689353 4.480413 4.393033 9.430162 5.579019 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070253 9.022088 7.912763 6.702741 27 C 8.693417 9.600038 9.352073 8.129145 7.045224 28 C 10.076178 10.982950 10.710595 9.465843 8.406512 29 C 10.839119 11.845540 11.699429 10.509336 9.368656 30 C 10.323069 11.429508 11.446310 10.350886 9.121101 31 C 8.969703 10.100046 10.178342 9.135334 7.873684 32 H 7.939381 8.388135 8.110564 7.339030 6.830708 33 H 9.098606 10.063128 10.119277 9.214215 8.156443 34 H 5.101214 5.995520 5.840262 4.722357 3.528242 35 H 6.800789 8.069979 8.397440 7.540844 6.166309 36 H 2.928300 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657045 7.382048 6.399452 42 H 11.916412 12.911784 12.736760 11.526091 10.407407 43 H 11.054617 12.213258 12.313020 11.263450 10.001027 44 H 7.088680 8.245774 8.555160 7.777029 6.541178 45 H 5.419225 6.517939 6.812315 6.091333 4.901680 46 H 6.433292 7.420276 7.299577 6.144503 4.914665 47 H 6.774067 7.930398 8.086416 7.124043 5.812603 48 H 7.826017 8.928283 8.927711 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418578 7.181765 7.195446 33 H 3.147788 3.670842 4.079440 4.070100 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335466 9.140076 10.509867 11.159186 10.518683 38 H 10.049664 10.625018 12.010140 12.843350 12.381211 39 H 8.134274 8.165553 9.447863 10.583822 10.567433 40 H 5.881502 6.107374 7.446203 8.457414 8.301878 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221128 47 H 4.004045 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187452 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025314 4.971966 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850808 8.751255 8.539577 5.213683 5.205115 37 H 9.141899 8.402539 9.278347 5.631263 6.814861 38 H 11.035686 9.148346 10.905962 7.020154 8.938929 39 H 9.429379 7.385271 9.487236 5.010288 8.078604 40 H 7.113876 6.458797 7.565505 2.740240 5.624274 41 H 3.368889 5.262721 4.234595 3.170632 4.520337 42 H 3.389604 7.961748 4.837076 6.929716 6.060440 43 H 2.135748 7.984879 4.096722 6.552637 4.572602 44 H 2.806358 5.153964 2.677121 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246115 7.405611 6.244752 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870490 5.725148 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305493 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083006 7.316519 5.416463 42 H 11.087516 12.242317 13.914897 11.559061 9.476008 43 H 9.723337 11.167037 13.133731 11.532216 9.223540 44 H 6.023973 7.103699 9.055119 8.290414 6.096596 45 H 4.826024 5.525799 7.338634 6.660704 4.587134 46 H 5.803188 6.868351 8.444974 6.372314 4.036965 47 H 5.371116 6.958256 8.858589 7.544014 5.157534 48 H 6.700439 8.105764 9.917402 8.081602 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613376213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000041 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 0.000000568 0.000000266 2 9 0.000000357 0.000001031 0.000000616 3 9 -0.000000263 0.000000480 -0.000000073 4 8 -0.000000106 -0.000000034 -0.000000058 5 7 0.000000825 -0.000000312 0.000000635 6 7 0.000000298 -0.000000275 0.000000022 7 7 0.000001304 -0.000000243 0.000000449 8 7 -0.000000234 0.000000052 -0.000000215 9 7 -0.000000535 -0.000001983 -0.000001191 10 6 0.000000802 -0.000000845 0.000000470 11 6 0.000000387 -0.000000335 0.000000678 12 6 0.000000594 0.000000334 0.000000379 13 6 0.000000008 0.000000392 0.000000146 14 6 -0.000000165 0.000000537 0.000000092 15 6 -0.000000557 0.000000824 -0.000000097 16 6 -0.000000007 0.000000335 0.000000215 17 6 -0.000000159 0.000000162 0.000000075 18 6 -0.000000084 -0.000000057 -0.000000380 19 6 -0.000000220 -0.000001786 -0.000000777 20 6 -0.000000179 -0.000000564 -0.000000403 21 6 -0.000000134 -0.000000729 -0.000000298 22 6 -0.000000249 -0.000001114 -0.000000516 23 6 -0.000000330 -0.000001318 -0.000000797 24 6 -0.000000419 -0.000001082 -0.000000781 25 6 -0.000000408 -0.000000682 -0.000000630 26 6 0.000000027 0.000000544 0.000000176 27 6 -0.000000201 0.000000429 0.000000133 28 6 -0.000000187 0.000000655 0.000000131 29 6 0.000000003 0.000000977 0.000000329 30 6 0.000000097 0.000001122 0.000000611 31 6 0.000000168 0.000000886 0.000000489 32 1 0.000000912 -0.000000984 0.000000261 33 1 0.000000819 0.000000306 0.000000625 34 1 -0.000000136 -0.000000112 -0.000000153 35 1 -0.000000002 0.000000877 0.000000317 36 1 -0.000000076 0.000000108 0.000000023 37 1 0.000000024 -0.000000628 -0.000000185 38 1 -0.000000092 -0.000001291 -0.000000517 39 1 -0.000000541 -0.000001258 -0.000000920 40 1 -0.000000441 -0.000000574 -0.000000538 41 1 -0.000000256 0.000000162 -0.000000125 42 1 -0.000000039 0.000001147 0.000000393 43 1 0.000000247 0.000001400 0.000000702 44 1 0.000000583 0.000000404 0.000000631 45 1 0.000000454 0.000000017 0.000000261 46 1 -0.000000660 0.000000538 -0.000000290 47 1 -0.000000652 0.000000964 -0.000000130 48 1 -0.000000554 0.000000955 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000068 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 5.32D-11 DEPred=-2.08D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-8.67333410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91396 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.089882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976551 6.695309 2 9 0 -1.994935 10.815071 2.800227 3 9 0 2.386810 9.360387 -0.036214 4 8 0 1.081045 8.426434 4.479427 5 7 0 1.111871 11.203952 5.090587 6 7 0 2.122267 10.931486 5.941129 7 7 0 2.691604 12.622652 4.552991 8 7 0 -0.489687 7.380890 6.490445 9 7 0 3.765490 4.212481 11.970505 10 6 0 3.042677 11.807011 5.579370 11 6 0 1.468337 12.209202 4.271940 12 6 0 -0.110362 10.433920 5.116122 13 6 0 -0.055277 9.193686 4.184159 14 6 0 -1.352880 8.342791 4.378982 15 6 0 -1.366049 7.118871 3.456116 16 6 0 -1.475983 7.894163 5.808427 17 6 0 -2.183963 7.277342 8.050469 18 6 0 -0.864676 7.031826 7.769174 19 6 0 2.980423 4.692554 11.260194 20 6 0 0.122897 6.437265 8.679398 21 6 0 -0.115401 6.360331 10.059257 22 6 0 0.815443 5.786706 10.908711 23 6 0 2.015192 5.282253 10.387341 24 6 0 2.268746 5.360344 9.011666 25 6 0 1.328120 5.933330 8.170927 26 6 0 0.068875 9.646685 2.734782 27 6 0 1.185271 9.289552 1.978179 28 6 0 1.299760 9.720078 0.665682 29 6 0 0.335894 10.505865 0.054363 30 6 0 -0.782591 10.869133 0.796866 31 6 0 -0.895177 10.438614 2.108430 32 1 0 3.999951 11.861930 6.080482 33 1 0 0.813947 12.605623 3.508044 34 1 0 0.898234 7.980073 5.329394 35 1 0 -2.211528 8.977211 4.142411 36 1 0 -2.733963 7.069971 8.957255 37 1 0 -1.029318 6.766971 10.479590 38 1 0 0.623704 5.734152 11.974952 39 1 0 3.197174 4.969775 8.608958 40 1 0 1.519013 5.987498 7.105006 41 1 0 1.958250 8.675593 2.423275 42 1 0 0.459434 10.823616 -0.974785 43 1 0 -1.569426 11.481991 0.371141 44 1 0 -0.941482 11.084465 4.839064 45 1 0 -0.251450 10.109611 6.148622 46 1 0 -0.485099 6.498898 3.638102 47 1 0 -2.260456 6.517006 3.635721 48 1 0 -1.365603 7.427203 2.407772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916187 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792526 0.000000 5 N 5.441318 3.879332 5.595381 2.844130 0.000000 6 N 5.930892 5.179784 6.186029 3.081559 1.348539 7 N 7.626738 5.320072 5.638800 4.495282 2.190268 8 N 2.553705 5.260901 7.402021 2.757635 4.374973 9 N 9.342831 12.683481 13.136323 9.004437 10.161478 10 C 7.211363 5.838245 6.160431 4.060318 2.081009 11 C 6.590749 4.012953 5.245905 3.808199 1.344537 12 C 4.083934 3.010026 5.825367 2.419676 1.444803 13 C 4.031227 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437432 3.842866 15 C 3.712545 3.806255 5.595061 2.957221 5.049700 16 C 1.734644 4.224959 7.157570 2.930520 4.262275 17 C 1.713058 6.333743 9.519742 4.973231 5.919602 18 C 2.540648 6.346721 8.770316 4.068562 5.337434 19 C 8.183198 11.567646 12.237232 7.970463 9.162632 20 C 3.979691 7.629879 9.467409 4.744954 6.048052 21 C 4.695274 8.721862 10.824968 6.069165 7.046598 22 C 6.069270 9.946366 11.620317 6.955171 7.955186 23 C 6.759255 10.210656 11.199097 6.757363 7.996131 24 C 6.292596 9.301344 9.893352 5.599351 7.131688 25 C 4.977817 7.982387 8.956713 4.461366 6.108577 26 C 5.260836 2.372492 3.623977 2.357390 3.010438 27 C 6.418394 3.621696 2.346591 2.648033 3.654778 28 C 7.588154 4.075574 1.343024 4.033113 4.670863 29 C 7.835312 3.614989 2.350868 4.945754 5.143250 30 C 6.922379 2.342254 3.607692 4.795954 4.705011 31 C 5.602076 1.352690 4.066142 3.684555 3.675220 32 H 7.998597 6.913367 6.802493 4.783934 3.123112 33 H 6.772261 3.405421 5.056404 4.298901 2.134920 34 H 4.097114 4.775387 5.736800 0.977293 3.239763 35 H 2.843511 2.286067 6.225146 3.355290 4.111252 36 H 2.447739 7.244372 10.599566 6.036987 6.843344 37 H 4.419133 8.734538 11.356842 6.573386 7.301564 38 H 6.765951 10.809653 12.669895 7.977496 8.806333 39 H 7.118202 9.739960 9.730013 5.786148 7.456030 40 H 4.921986 7.361006 7.945217 3.610247 5.606695 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869011 4.502745 2.595523 5.990102 6.112207 43 H 7.364062 2.554662 4.507654 5.765366 5.435056 44 H 4.146965 2.310669 6.149659 3.359328 2.072149 45 H 3.494192 3.840464 6.765645 2.719346 2.043444 46 H 4.204442 4.648762 5.471433 2.622218 5.176635 47 H 3.462226 4.386561 6.570008 3.939972 5.954551 48 H 4.608816 3.468101 4.877588 3.358021 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441935 6.430429 0.000000 9 N 9.175979 11.265156 7.627346 0.000000 10 C 1.320821 1.357194 5.735696 9.952184 0.000000 11 C 2.201448 1.321481 5.662881 11.335447 2.085588 12 C 2.431633 3.599816 3.369517 10.035492 3.470106 13 C 3.293719 4.408991 2.965450 10.001892 4.286420 14 C 4.606332 5.891124 2.475607 10.044321 5.723869 15 C 5.734079 6.925264 3.169198 10.357346 6.776705 16 C 4.710663 6.426781 1.304369 8.888140 5.981734 17 C 6.028740 8.035910 2.305422 7.756033 7.344522 18 C 5.241271 7.365345 1.377538 6.858449 6.547140 19 C 8.243370 10.390209 6.482230 1.162473 9.104457 20 C 5.629709 7.866671 2.461139 5.389762 6.853427 21 C 6.546877 8.798575 3.730691 4.829849 7.727171 22 C 7.270036 9.520784 4.875025 3.508328 8.343053 23 C 7.189861 9.400992 5.085715 2.591209 8.169748 24 C 6.362962 8.532275 4.248308 3.508925 7.344328 25 C 5.530302 7.726292 2.867730 4.831033 6.644999 26 C 4.018431 4.363596 4.421631 11.335524 4.647815 27 C 4.390772 4.473059 5.177743 11.501337 4.770339 28 C 5.474885 5.047111 6.527004 12.814541 5.615814 29 C 6.166546 5.501619 7.202097 13.905512 6.288510 30 C 5.908089 5.408635 6.683597 13.778471 6.195533 31 C 4.902802 4.859104 5.358745 12.559740 5.424631 32 H 2.100201 2.150279 6.356464 9.657195 1.081898 33 H 3.230222 2.148906 6.155649 12.278831 3.145697 34 H 3.253201 5.037115 1.906144 8.155996 4.393926 35 H 5.082947 6.123603 3.320578 10.941044 6.138346 36 H 6.898643 8.925614 3.349417 7.712834 8.198733 37 H 6.919054 9.124628 4.072024 5.633687 8.123750 38 H 8.103395 10.335046 5.833627 3.490891 9.145192 39 H 6.619270 8.676001 4.888202 3.492346 7.479978 40 H 5.114835 7.205069 2.520734 5.645390 6.206114 41 H 4.182254 4.544532 4.920419 10.692759 4.576319 42 H 7.113826 6.226991 8.275437 14.906967 7.113168 43 H 6.704954 6.078268 7.445183 14.691914 6.964393 44 H 3.259526 3.955651 4.080153 10.965273 4.116267 45 H 2.520528 4.186045 2.760348 9.209032 3.749198 46 H 5.634725 6.959082 2.985597 9.629338 6.662566 47 H 6.634063 7.914745 3.468626 10.539994 7.738549 48 H 6.076993 6.932213 4.175834 11.318499 6.976724 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379710 1.552343 0.000000 14 C 4.787469 2.541662 1.563890 0.000000 15 C 5.883092 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965565 2.519010 1.503241 2.479220 17 C 7.206929 4.782698 4.811656 3.912249 4.669280 18 C 6.669244 4.379717 4.263930 3.667475 4.342974 19 C 10.374106 8.959121 8.918852 8.913630 9.256482 20 C 7.385875 5.359533 5.276057 4.929759 5.473959 21 C 8.379174 6.405368 6.522905 6.142233 6.763208 22 C 9.258588 7.483836 7.588496 7.339792 7.878753 23 C 9.256339 7.670945 7.620080 7.537319 7.927663 24 C 8.367348 6.824705 6.587899 6.593400 6.867918 25 C 7.389745 5.626400 5.332732 5.231836 5.558192 26 C 3.299672 2.514487 1.523586 2.534743 2.994857 27 C 3.723684 3.582587 2.532686 3.619728 3.661337 28 C 4.385116 4.722756 3.806953 4.766762 4.653959 29 C 4.687402 5.081902 4.350867 5.121834 5.093158 30 C 4.351850 4.392866 3.848358 4.420316 4.634274 31 C 3.660867 3.108402 2.562017 3.123680 3.613678 32 H 3.130574 4.456891 5.211568 6.628140 7.627441 33 H 1.081163 2.855968 3.585247 4.860598 5.904195 34 H 4.396448 2.661601 1.921874 2.470295 3.062322 35 H 4.899382 2.735875 2.167493 1.093495 2.153895 36 H 8.125466 5.740534 5.870943 4.948539 5.668872 37 H 8.625026 6.561843 6.816902 6.309145 7.040342 38 H 10.098321 8.346869 8.551365 8.271072 8.857039 39 H 8.614401 7.279875 6.928109 7.069152 7.210644 40 H 6.836551 5.136262 4.614041 4.607209 4.787273 41 H 4.017955 3.823911 2.724596 3.859939 3.813280 42 H 5.519588 6.129901 5.434732 6.172666 6.057261 43 H 4.997306 5.073674 4.697669 5.095514 5.347452 44 H 2.719171 1.091206 2.188448 2.810285 4.221224 45 H 3.299679 1.091393 2.176355 2.732477 4.175698 46 H 6.068379 4.220115 2.782949 2.168384 1.092501 47 H 6.834454 4.707091 3.511156 2.170166 1.092915 48 H 5.862921 4.236878 2.827184 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735090 6.607143 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719468 3.025738 2.501359 3.715891 1.402397 22 C 5.975359 4.403179 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942206 3.762442 2.451184 2.423804 25 C 4.158037 3.762394 2.485247 3.716611 1.401805 26 C 3.860727 6.240640 5.749270 10.281204 6.755868 27 C 4.868284 7.230037 6.544863 10.512409 7.360062 28 C 6.122625 8.522814 7.897536 11.846700 8.739652 29 C 6.573670 8.983917 8.545679 12.898013 9.538873 30 C 5.869155 8.214595 7.958941 12.719733 9.088216 31 C 4.527863 6.852915 6.606902 11.480080 7.760469 32 H 6.767795 7.946074 7.060183 8.903302 7.156319 33 H 5.721311 7.616539 7.214029 11.287431 8.078929 34 H 2.423584 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796809 5.699571 36 H 3.489545 1.080631 2.215225 6.603774 2.939246 37 H 4.825954 2.737574 2.728298 4.581546 2.162637 38 H 6.862971 5.066162 4.646268 2.673935 3.406737 39 H 6.183317 5.881616 4.632053 2.674488 3.407296 40 H 3.779747 4.033563 2.685836 4.591098 2.151776 41 H 4.885063 7.125893 6.264943 9.746823 6.893309 42 H 7.638030 10.050812 9.622254 13.915460 10.609269 43 H 6.515007 8.776606 8.662075 13.615030 9.866121 44 H 3.376889 5.133329 5.001532 9.872627 6.121890 45 H 2.554100 3.920890 3.531996 8.118969 4.475611 46 H 2.763860 4.791774 4.182564 8.565570 5.078200 47 H 2.689351 4.480397 4.393025 9.430165 5.579015 48 H 3.434340 5.703701 5.399249 10.233847 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030069 9.070276 9.022088 7.912738 6.702714 27 C 8.693441 9.600058 9.352071 8.129117 7.045194 28 C 10.076201 10.982970 10.710592 9.465816 8.406484 29 C 10.839144 11.845561 11.699428 10.509310 9.368629 30 C 10.323097 11.429531 11.446311 10.350863 9.121076 31 C 8.969732 10.100070 10.178343 9.135311 7.873659 32 H 7.939418 8.388160 8.110515 7.338906 6.830588 33 H 9.098668 10.063176 10.119262 9.214140 8.156368 34 H 5.101238 5.995540 5.840262 4.722331 3.528211 35 H 6.800800 8.069987 8.397441 7.540837 6.166300 36 H 2.928287 4.248910 5.272148 5.287048 4.290779 37 H 1.085026 2.132653 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244312 9.036277 8.657040 7.382018 6.399420 42 H 11.916436 12.911805 12.736758 11.526065 10.407381 43 H 11.054645 12.213282 12.313022 11.263428 10.001004 44 H 7.088743 8.245827 8.555172 7.777001 6.541147 45 H 5.419288 6.517992 6.812326 6.091301 4.901641 46 H 6.433281 7.420268 7.299583 6.144523 4.914685 47 H 6.774040 7.930377 8.086417 7.124066 5.812628 48 H 7.826011 8.928279 8.927716 7.816126 6.534659 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617328 5.600754 6.418615 7.181806 7.195481 33 H 3.147758 3.670790 4.079388 4.070065 3.593719 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039765 4.996863 5.053542 4.100476 36 H 7.294828 8.306289 9.593965 10.024514 9.210506 37 H 8.335516 9.140121 10.509911 11.159234 10.518733 38 H 10.049701 10.625051 12.010173 12.843385 12.381248 39 H 8.134228 8.165504 9.447814 10.583775 10.567390 40 H 5.881445 6.107315 7.446148 8.457362 8.301829 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741539 3.991173 4.929689 4.985964 4.051046 45 H 3.459944 4.486565 5.711446 6.135307 5.431416 46 H 3.321361 3.651470 4.732547 5.438106 5.221118 47 H 4.004043 4.723081 5.635241 5.956355 5.402240 48 H 2.662848 3.187452 3.923813 4.232232 3.844711 31 32 33 34 35 31 C 0.000000 32 H 6.462608 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025296 4.971935 0.000000 35 H 2.829410 7.117597 4.766686 3.474742 0.000000 36 H 7.850815 8.751244 8.539614 5.213685 5.205115 37 H 9.141951 8.402636 9.278466 5.631305 6.814882 38 H 11.035725 9.148415 10.906046 7.020184 8.938941 39 H 9.429337 7.385082 9.487111 5.010245 8.078591 40 H 7.113825 6.458611 7.565370 2.740168 5.624259 41 H 3.368889 5.262742 4.234535 3.170632 4.520337 42 H 3.389604 7.961794 4.837043 6.929716 6.060441 43 H 2.135748 7.984916 4.096727 6.552636 4.572603 44 H 2.806355 5.153963 2.677138 3.641734 2.557120 45 H 4.104361 4.598877 3.786528 2.554964 3.024752 46 H 4.246107 7.405606 6.244720 2.639688 3.062175 47 H 4.424434 8.587069 6.821987 3.871228 2.512317 48 H 3.062597 7.870500 5.725126 3.737178 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707954 2.456686 0.000000 39 H 6.301628 4.959074 4.305455 0.000000 40 H 4.763441 4.299929 4.958038 2.472621 0.000000 41 H 8.202912 8.801853 10.083037 7.316467 5.416400 42 H 11.087518 12.242364 13.914933 11.559014 9.475958 43 H 9.723344 11.167089 13.133770 11.532175 9.223494 44 H 6.024006 7.103802 9.055195 8.290356 6.096523 45 H 4.826044 5.525903 7.338710 6.660644 4.587050 46 H 5.803180 6.868333 8.444960 6.372343 4.037006 47 H 5.371098 6.958213 8.858556 7.544052 5.157586 48 H 6.700429 8.105754 9.917394 8.081621 5.697172 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477404 5.985938 4.529313 0.000000 45 H 4.562608 7.194310 6.082744 1.772407 0.000000 46 H 3.490524 6.393283 6.056403 4.762144 4.403925 47 H 4.891523 6.870332 5.982147 4.904019 4.822613 48 H 3.550594 5.129140 4.542104 4.412100 4.736097 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616086120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000050 -0.000011 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000000634 0.000000106 2 9 0.000000250 0.000001095 0.000000663 3 9 -0.000000359 0.000000522 -0.000000007 4 8 -0.000000166 0.000000028 -0.000000109 5 7 0.000000575 0.000000133 0.000000229 6 7 0.000000919 -0.000000785 0.000000407 7 7 0.000000495 -0.000000481 0.000000530 8 7 -0.000000279 -0.000000009 0.000000034 9 7 -0.000000392 -0.000002047 -0.000001051 10 6 0.000000841 -0.000000640 0.000000366 11 6 0.000001086 0.000000141 0.000000442 12 6 0.000000273 0.000000034 0.000000435 13 6 0.000000097 0.000000234 0.000000149 14 6 -0.000000136 0.000000746 0.000000150 15 6 -0.000000482 0.000000715 -0.000000101 16 6 -0.000000025 0.000000371 -0.000000133 17 6 0.000000094 0.000000097 -0.000000021 18 6 -0.000000142 -0.000000209 0.000000010 19 6 -0.000000397 -0.000001748 -0.000000960 20 6 -0.000000263 -0.000000510 -0.000000259 21 6 -0.000000055 -0.000000720 -0.000000503 22 6 -0.000000150 -0.000001071 -0.000000548 23 6 -0.000000452 -0.000001227 -0.000000782 24 6 -0.000000462 -0.000001152 -0.000000857 25 6 -0.000000403 -0.000000782 -0.000000462 26 6 0.000000008 0.000000589 0.000000297 27 6 -0.000000095 0.000000439 -0.000000009 28 6 -0.000000099 0.000000593 0.000000158 29 6 -0.000000060 0.000001013 0.000000383 30 6 0.000000172 0.000001136 0.000000432 31 6 0.000000190 0.000000902 0.000000462 32 1 0.000000862 -0.000001017 0.000000264 33 1 0.000000847 0.000000160 0.000000793 34 1 -0.000000150 -0.000000099 -0.000000178 35 1 -0.000000035 0.000000843 0.000000325 36 1 0.000000034 0.000000120 0.000000026 37 1 0.000000066 -0.000000529 -0.000000195 38 1 -0.000000033 -0.000001236 -0.000000534 39 1 -0.000000591 -0.000001308 -0.000000888 40 1 -0.000000496 -0.000000609 -0.000000602 41 1 -0.000000228 0.000000150 -0.000000139 42 1 -0.000000035 0.000001136 0.000000421 43 1 0.000000251 0.000001388 0.000000736 44 1 0.000000547 0.000000438 0.000000517 45 1 0.000000437 0.000000024 0.000000434 46 1 -0.000000685 0.000000528 -0.000000298 47 1 -0.000000685 0.000000973 -0.000000111 48 1 -0.000000556 0.000000998 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000074 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= -7.14D-11 DEPred=-4.09D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.12944898D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46245 0.53755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 -0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.56473 0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 0.00000 -0.00000 2.49724 R13 2.46490 0.00000 -0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 -0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 -0.00000 0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 0.00000 2.95532 R22 2.87916 0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 0.00000 -0.00000 2.84071 R25 2.06641 0.00000 -0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 -0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63809 0.00000 -0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 -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 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.893609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976550 6.695306 2 9 0 -1.994933 10.815066 2.800228 3 9 0 2.386820 9.360400 -0.036209 4 8 0 1.081049 8.426431 4.479427 5 7 0 1.111864 11.203954 5.090587 6 7 0 2.122270 10.931486 5.941115 7 7 0 2.691576 12.622679 4.552997 8 7 0 -0.489685 7.380881 6.490441 9 7 0 3.765482 4.212470 11.970507 10 6 0 3.042668 11.807026 5.579360 11 6 0 1.468311 12.209220 4.271951 12 6 0 -0.110364 10.433913 5.116125 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352876 8.342783 4.378979 15 6 0 -1.366039 7.118864 3.456112 16 6 0 -1.475981 7.894155 5.808423 17 6 0 -2.183960 7.277344 8.050468 18 6 0 -0.864674 7.031823 7.769172 19 6 0 2.980417 4.692546 11.260195 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115381 6.360372 10.059262 22 6 0 0.815461 5.786745 10.908717 23 6 0 2.015188 5.282247 10.387342 24 6 0 2.268724 5.360295 9.011661 25 6 0 1.328100 5.933283 8.170921 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289556 1.978181 28 6 0 1.299768 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895173 10.438614 2.108432 32 1 0 3.999946 11.861947 6.080465 33 1 0 0.813910 12.605645 3.508068 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733958 7.069975 8.957255 37 1 0 -1.029280 6.767051 10.479597 38 1 0 0.623737 5.734226 11.974963 39 1 0 3.197135 4.969690 8.608948 40 1 0 1.518977 5.987419 7.104995 41 1 0 1.958257 8.675599 2.423277 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084453 4.839070 45 1 0 -0.251447 10.109602 6.148625 46 1 0 -0.485089 6.498892 3.638101 47 1 0 -2.260446 6.516997 3.635713 48 1 0 -1.365589 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879326 5.595377 2.844135 0.000000 6 N 5.930894 5.179777 6.186009 3.081554 1.348539 7 N 7.626730 5.320059 5.638807 4.495298 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374978 9 N 9.342829 12.683480 13.136328 9.004439 10.161488 10 C 7.211362 5.838235 6.160416 4.060323 2.081009 11 C 6.590736 4.012941 5.245920 3.808216 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806259 5.595064 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519742 4.973230 5.919596 18 C 2.540648 6.346717 8.770317 4.068561 5.337433 19 C 8.183197 11.567645 12.237236 7.970465 9.162641 20 C 3.979691 7.629876 9.467411 4.744955 6.048054 21 C 4.695275 8.721846 10.824957 6.069151 7.046570 22 C 6.069271 9.946352 11.620309 6.955160 7.955164 23 C 6.759254 10.210654 11.199100 6.757364 7.996138 24 C 6.292594 9.301355 9.893368 5.599367 7.131725 25 C 4.977815 7.982399 8.956729 4.461384 6.108616 26 C 5.260834 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684555 3.675213 32 H 7.998600 6.913356 6.802471 4.783937 3.123112 33 H 6.772242 3.405409 5.056438 4.298923 2.134920 34 H 4.097114 4.775388 5.736799 0.977293 3.239770 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036986 6.843336 37 H 4.419135 8.734508 11.356821 6.573361 7.301509 38 H 6.765952 10.809632 12.669879 7.977478 8.806294 39 H 7.118199 9.739981 9.730040 5.786175 7.456090 40 H 4.921981 7.361030 7.945247 3.610286 5.606765 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364058 2.554662 4.507654 5.765366 5.435047 44 H 4.146948 2.310669 6.149662 3.359328 2.072148 45 H 3.494186 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648766 5.471439 2.622217 5.176639 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468106 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430440 0.000000 9 N 9.175995 11.265182 7.627345 0.000000 10 C 1.320821 1.357195 5.735708 9.952210 0.000000 11 C 2.201448 1.321481 5.662888 11.335464 2.085588 12 C 2.431634 3.599816 3.369515 10.035492 3.470106 13 C 3.293715 4.408996 2.965450 10.001893 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925271 3.169196 10.357343 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981740 17 C 6.028743 8.035905 2.305422 7.756031 7.344524 18 C 5.241278 7.365349 1.377538 6.858448 6.547149 19 C 8.243385 10.390233 6.482230 1.162473 9.104482 20 C 5.629718 7.866681 2.461138 5.389761 6.853440 21 C 6.546854 8.798548 3.730687 4.829849 7.727149 22 C 7.270019 9.520765 4.875022 3.508328 8.343037 23 C 7.189875 9.401012 5.085714 2.591209 8.169770 24 C 6.363008 8.532333 4.248310 3.508925 7.344387 25 C 5.530350 7.726348 2.867734 4.831033 6.645057 26 C 4.018419 4.363597 4.421631 11.335525 4.647807 27 C 4.390756 4.473065 5.177744 11.501340 4.770329 28 C 5.474866 5.047113 6.527005 12.814545 5.615800 29 C 6.166528 5.501613 7.202098 13.905514 6.288493 30 C 5.908075 5.408624 6.683597 13.778472 6.195517 31 C 4.902790 4.859095 5.358745 12.559741 5.424619 32 H 2.100201 2.150279 6.356479 9.657229 1.081898 33 H 3.230222 2.148906 6.155654 12.278845 3.145697 34 H 3.253204 5.037132 1.906145 8.155997 4.393937 35 H 5.082949 6.123602 3.320578 10.941044 6.138346 36 H 6.898647 8.925606 3.349417 7.712830 8.198734 37 H 6.919004 9.124568 4.072016 5.633688 8.123696 38 H 8.103359 10.335004 5.833623 3.490891 9.145155 39 H 6.619342 8.676092 4.888206 3.492345 7.480069 40 H 5.114917 7.205161 2.520742 5.645390 6.206208 41 H 4.182238 4.544547 4.920421 10.692763 4.576314 42 H 7.113807 6.226984 8.275438 14.906970 7.113149 43 H 6.704940 6.078253 7.445183 14.691915 6.964376 44 H 3.259528 3.955647 4.080147 10.965269 4.116266 45 H 2.520533 4.186045 2.760346 9.209028 3.749200 46 H 5.634722 6.959095 2.985594 9.629334 6.662570 47 H 6.634063 7.914750 3.468625 10.539992 7.738552 48 H 6.076986 6.932217 4.175833 11.318496 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912249 4.669285 18 C 6.669243 4.379710 4.263928 3.667474 4.342975 19 C 10.374122 8.959120 8.918852 8.913630 9.256479 20 C 7.385879 5.359528 5.276055 4.929758 5.473959 21 C 8.379145 6.405339 6.522889 6.142228 6.763213 22 C 9.258566 7.483812 7.588483 7.339788 7.878757 23 C 9.256351 7.670943 7.620079 7.537318 7.927661 24 C 8.367394 6.824725 6.587913 6.593403 6.867910 25 C 7.389790 5.626422 5.332747 5.231840 5.558184 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723697 3.582587 2.532686 3.619728 3.661339 28 C 4.385127 4.722756 3.806953 4.766762 4.653962 29 C 4.687405 5.081902 4.350867 5.121835 5.093162 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627442 33 H 1.081163 2.855967 3.585258 4.860601 5.904206 34 H 4.396464 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125453 5.740524 5.870939 4.948540 5.668877 37 H 8.624966 6.561793 6.816874 6.309136 7.040350 38 H 10.098279 8.346833 8.551346 8.271067 8.857046 39 H 8.614474 7.279911 6.928133 7.069158 7.210633 40 H 6.836630 5.136309 4.614073 4.607217 4.787258 41 H 4.017975 3.823911 2.724596 3.859940 3.813281 42 H 5.519590 6.129901 5.434732 6.172667 6.057264 43 H 4.997297 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175699 46 H 6.068392 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281205 6.755867 27 C 4.868284 7.230037 6.544863 10.512412 7.360063 28 C 6.122626 8.522814 7.897537 11.846703 8.739652 29 C 6.573670 8.983915 8.545678 12.898016 9.538873 30 C 5.869154 8.214592 7.958939 12.719734 9.088215 31 C 4.527862 6.852911 6.606900 11.480081 7.760468 32 H 6.767803 7.946081 7.060195 8.903334 7.156337 33 H 5.721308 7.616523 7.214024 11.287443 8.078929 34 H 2.423585 4.171093 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603770 2.939244 37 H 4.825948 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591099 2.151776 41 H 4.885064 7.125893 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622253 13.915462 10.609269 43 H 6.515006 8.776602 8.662072 13.615030 9.866120 44 H 3.376881 5.133312 5.001521 9.872622 6.121880 45 H 2.554100 3.920880 3.531988 8.118965 4.475603 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480406 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399249 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022088 7.912752 6.702729 27 C 8.693428 9.600048 9.352073 8.129132 7.045211 28 C 10.076189 10.982960 10.710595 9.465831 8.406499 29 C 10.839131 11.845550 11.699429 10.509324 9.368643 30 C 10.323082 11.429519 11.446311 10.350876 9.121090 31 C 8.969717 10.100057 10.178343 9.135323 7.873672 32 H 7.939400 8.388149 8.110543 7.338974 6.830653 33 H 9.098635 10.063151 10.119271 9.214181 8.156409 34 H 5.101226 5.995530 5.840263 4.722345 3.528228 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928293 4.248913 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244302 9.036268 8.657043 7.382034 6.399437 42 H 11.916423 12.911794 12.736760 11.526080 10.407395 43 H 11.054630 12.213269 12.313021 11.263440 10.001016 44 H 7.088709 8.245799 8.555166 7.777016 6.541163 45 H 5.419254 6.517964 6.812320 6.091318 4.901662 46 H 6.433287 7.420272 7.299579 6.144512 4.914674 47 H 6.774054 7.930388 8.086417 7.124054 5.812615 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617317 5.600739 6.418595 7.181784 7.195462 33 H 3.147775 3.670819 4.079417 4.070085 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335489 9.140097 10.509888 11.159209 10.518706 38 H 10.049682 10.625034 12.010156 12.843367 12.381228 39 H 8.134253 8.165531 9.447840 10.583801 10.567413 40 H 5.881476 6.107347 7.446178 8.457390 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732553 5.438113 5.221124 47 H 4.004045 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462593 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025306 4.971952 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751251 8.539594 5.213684 5.205115 37 H 9.141923 8.402586 9.278403 5.631283 6.814871 38 H 11.035705 9.148380 10.906002 7.020168 8.938935 39 H 9.429360 7.385184 9.487179 5.010269 8.078598 40 H 7.113852 6.458711 7.565443 2.740206 5.624267 41 H 3.368889 5.262731 4.234569 3.170632 4.520337 42 H 3.389604 7.961769 4.837062 6.929716 6.060441 43 H 2.135748 7.984896 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677129 3.641734 2.557117 45 H 4.104362 4.598880 3.786524 2.554963 3.024757 46 H 4.246112 7.405609 6.244737 2.639685 3.062175 47 H 4.424436 8.587072 6.821993 3.871227 2.512316 48 H 3.062601 7.870495 5.725138 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801831 10.083021 7.316495 5.416434 42 H 11.087517 12.242339 13.914914 11.559040 9.475985 43 H 9.723340 11.167061 13.133749 11.532197 9.223519 44 H 6.023988 7.103747 9.055155 8.290387 6.096562 45 H 4.826033 5.525848 7.338670 6.660676 4.587095 46 H 5.803184 6.868342 8.444967 6.372327 4.036984 47 H 5.371108 6.958236 8.858573 7.544032 5.157558 48 H 6.700435 8.105759 9.917399 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056408 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904015 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614286653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2027 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2434 618. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000005 0.000000564 0.000000242 2 9 0.000000296 0.000001061 0.000000647 3 9 -0.000000316 0.000000501 -0.000000033 4 8 -0.000000093 -0.000000015 -0.000000101 5 7 0.000000503 -0.000000230 0.000000451 6 7 0.000000677 -0.000000520 0.000000307 7 7 0.000000987 -0.000000515 0.000000662 8 7 -0.000000175 0.000000040 -0.000000212 9 7 -0.000000461 -0.000002016 -0.000001120 10 6 0.000000822 -0.000000544 0.000000203 11 6 0.000000895 0.000000018 0.000000549 12 6 0.000000416 0.000000162 0.000000389 13 6 0.000000026 0.000000308 0.000000170 14 6 -0.000000144 0.000000620 0.000000128 15 6 -0.000000531 0.000000782 -0.000000091 16 6 -0.000000073 0.000000362 0.000000062 17 6 -0.000000132 0.000000155 0.000000016 18 6 -0.000000208 -0.000000108 -0.000000155 19 6 -0.000000430 -0.000001689 -0.000000977 20 6 -0.000000182 -0.000000554 -0.000000327 21 6 -0.000000115 -0.000000735 -0.000000317 22 6 -0.000000127 -0.000001133 -0.000000559 23 6 -0.000000312 -0.000001322 -0.000000723 24 6 -0.000000432 -0.000001126 -0.000000709 25 6 -0.000000357 -0.000000738 -0.000000589 26 6 0.000000009 0.000000569 0.000000247 27 6 -0.000000108 0.000000419 0.000000034 28 6 -0.000000169 0.000000651 0.000000116 29 6 -0.000000018 0.000000980 0.000000377 30 6 0.000000161 0.000001119 0.000000511 31 6 0.000000147 0.000000926 0.000000444 32 1 0.000000831 -0.000001025 0.000000253 33 1 0.000000777 0.000000245 0.000000666 34 1 -0.000000151 -0.000000115 -0.000000142 35 1 -0.000000015 0.000000869 0.000000319 36 1 -0.000000012 0.000000117 0.000000006 37 1 0.000000041 -0.000000582 -0.000000197 38 1 -0.000000076 -0.000001259 -0.000000541 39 1 -0.000000578 -0.000001271 -0.000000917 40 1 -0.000000471 -0.000000586 -0.000000581 41 1 -0.000000241 0.000000151 -0.000000119 42 1 -0.000000039 0.000001140 0.000000416 43 1 0.000000249 0.000001392 0.000000722 44 1 0.000000563 0.000000435 0.000000574 45 1 0.000000452 0.000000013 0.000000358 46 1 -0.000000665 0.000000532 -0.000000292 47 1 -0.000000662 0.000000972 -0.000000122 48 1 -0.000000554 0.000000977 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000592 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 0.000000019 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= 3.41D-11 DEPred=-3.89D-11 R=-8.76D-01 Trust test=-8.76D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.79878477D-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= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 0.00000 0.00000 -0.01194 D49 -3.13821 -0.00000 0.00000 0.00000 0.00000 -3.13821 D50 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 -0.00000 0.00000 0.00000 0.00000 -1.05699 D52 -2.11154 0.00000 0.00000 -0.00000 -0.00000 -2.11154 D53 1.04537 0.00000 0.00000 0.00000 0.00000 1.04537 D54 1.00726 -0.00000 0.00000 -0.00000 -0.00000 1.00726 D55 3.10225 -0.00000 0.00000 -0.00000 -0.00000 3.10225 D56 -1.09027 -0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13042 0.00000 0.00000 -0.00000 -0.00000 -1.13042 D58 0.96457 0.00000 0.00000 -0.00000 -0.00000 0.96457 D59 3.05524 0.00000 0.00000 -0.00000 -0.00000 3.05524 D60 3.08693 0.00000 0.00000 -0.00000 -0.00000 3.08693 D61 -1.10126 0.00000 0.00000 -0.00000 -0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 -0.00000 -0.00000 0.98940 D63 2.36322 0.00000 0.00000 0.00000 0.00000 2.36322 D64 -0.80572 0.00000 0.00000 0.00000 0.00000 -0.80572 D65 -1.77099 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-5.468915D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976548 6.695306 2 9 0 -1.994933 10.815068 2.800228 3 9 0 2.386818 9.360398 -0.036210 4 8 0 1.081047 8.426431 4.479427 5 7 0 1.111865 11.203953 5.090588 6 7 0 2.122269 10.931485 5.941118 7 7 0 2.691583 12.622672 4.552996 8 7 0 -0.489686 7.380883 6.490442 9 7 0 3.765485 4.212475 11.970506 10 6 0 3.042670 11.807022 5.579363 11 6 0 1.468317 12.209215 4.271949 12 6 0 -0.110364 10.433914 5.116124 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366042 7.118865 3.456112 16 6 0 -1.475982 7.894156 5.808423 17 6 0 -2.183961 7.277342 8.050468 18 6 0 -0.864675 7.031823 7.769172 19 6 0 2.980419 4.692549 11.260194 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115385 6.360365 10.059261 22 6 0 0.815458 5.786739 10.908716 23 6 0 2.015189 5.282249 10.387342 24 6 0 2.268728 5.360305 9.011662 25 6 0 1.328104 5.933292 8.170922 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185276 9.289556 1.978181 28 6 0 1.299766 9.720086 0.665686 29 6 0 0.335900 10.505872 0.054366 30 6 0 -0.782587 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999947 11.861942 6.080469 33 1 0 0.813918 12.605640 3.508063 34 1 0 0.898236 7.980068 5.329392 35 1 0 -2.211526 8.977203 4.142407 36 1 0 -2.733960 7.069972 8.957254 37 1 0 -1.029287 6.767036 10.479596 38 1 0 0.623732 5.734214 11.974961 39 1 0 3.197143 4.969707 8.608950 40 1 0 1.518984 5.987434 7.104997 41 1 0 1.958255 8.675597 2.423277 42 1 0 0.459441 10.823626 -0.974781 43 1 0 -1.569422 11.481994 0.371144 44 1 0 -0.941488 11.084455 4.839069 45 1 0 -0.251448 10.109603 6.148625 46 1 0 -0.485092 6.498893 3.638100 47 1 0 -2.260449 6.517000 3.635714 48 1 0 -1.365593 7.427199 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441313 3.879327 5.595378 2.844134 0.000000 6 N 5.930894 5.179779 6.186012 3.081555 1.348539 7 N 7.626732 5.320062 5.638805 4.495295 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374977 9 N 9.342830 12.683480 13.136326 9.004438 10.161483 10 C 7.211363 5.838237 6.160419 4.060322 2.081009 11 C 6.590740 4.012944 5.245916 3.808213 1.344537 12 C 4.083927 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874926 2.437432 3.842867 15 C 3.712549 3.806258 5.595063 2.957219 5.049700 16 C 1.734644 4.224959 7.157571 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973230 5.919598 18 C 2.540648 6.346718 8.770316 4.068561 5.337433 19 C 8.183197 11.567644 12.237235 7.970464 9.162637 20 C 3.979691 7.629877 9.467410 4.744954 6.048053 21 C 4.695275 8.721849 10.824959 6.069154 7.046574 22 C 6.069271 9.946355 11.620310 6.955161 7.955167 23 C 6.759254 10.210654 11.199099 6.757363 7.996135 24 C 6.292594 9.301353 9.893365 5.599363 7.131716 25 C 4.977815 7.982397 8.956725 4.461380 6.108607 26 C 5.260835 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835311 3.614989 2.350868 4.945754 5.143245 30 C 6.922377 2.342254 3.607692 4.795954 4.705005 31 C 5.602073 1.352690 4.066142 3.684555 3.675215 32 H 7.998600 6.913358 6.802475 4.783937 3.123112 33 H 6.772247 3.405411 5.056430 4.298918 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244369 10.599566 6.036986 6.843338 37 H 4.419135 8.734514 11.356825 6.573365 7.301519 38 H 6.765952 10.809635 12.669882 7.977481 8.806300 39 H 7.118200 9.739977 9.730035 5.786170 7.456076 40 H 4.921982 7.361026 7.945241 3.610279 5.606751 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146953 2.310669 6.149661 3.359328 2.072149 45 H 3.494188 3.840467 6.765644 2.719345 2.043445 46 H 4.204445 4.648765 5.471438 2.622217 5.176638 47 H 3.462232 4.386562 6.570010 3.939971 5.954552 48 H 4.608820 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430437 0.000000 9 N 9.175989 11.265174 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952202 0.000000 11 C 2.201448 1.321481 5.662886 11.335458 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293716 4.408995 2.965450 10.001892 4.286420 14 C 4.606332 5.891127 2.475607 10.044320 5.723871 15 C 5.734077 6.925269 3.169197 10.357345 6.776706 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028743 8.035906 2.305422 7.756031 7.344524 18 C 5.241276 7.365348 1.377538 6.858448 6.547147 19 C 8.243380 10.390225 6.482230 1.162473 9.104474 20 C 5.629715 7.866677 2.461139 5.389761 6.853437 21 C 6.546857 8.798552 3.730687 4.829849 7.727151 22 C 7.270020 9.520767 4.875022 3.508328 8.343038 23 C 7.189870 9.401005 5.085714 2.591209 8.169763 24 C 6.362998 8.532320 4.248310 3.508925 7.344373 25 C 5.530339 7.726336 2.867733 4.831033 6.645044 26 C 4.018421 4.363596 4.421631 11.335524 4.647808 27 C 4.390759 4.473064 5.177744 11.501339 4.770331 28 C 5.474869 5.047112 6.527005 12.814543 5.615803 29 C 6.166532 5.501614 7.202098 13.905513 6.288496 30 C 5.908078 5.408626 6.683597 13.778471 6.195520 31 C 4.902792 4.859097 5.358745 12.559740 5.424621 32 H 2.100200 2.150279 6.356475 9.657218 1.081898 33 H 3.230222 2.148906 6.155652 12.278840 3.145697 34 H 3.253203 5.037128 1.906144 8.155996 4.393934 35 H 5.082948 6.123602 3.320578 10.941044 6.138346 36 H 6.898646 8.925608 3.349417 7.712831 8.198734 37 H 6.919012 9.124578 4.072018 5.633688 8.123705 38 H 8.103364 10.335010 5.833624 3.490891 9.145159 39 H 6.619326 8.676072 4.888205 3.492345 7.480049 40 H 5.114900 7.205142 2.520740 5.645390 6.206189 41 H 4.182241 4.544543 4.920420 10.692761 4.576314 42 H 7.113810 6.226985 8.275438 14.906968 7.113152 43 H 6.704943 6.078256 7.445183 14.691914 6.964379 44 H 3.259528 3.955648 4.080148 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209027 3.749200 46 H 5.634723 6.959092 2.985595 9.629335 6.662570 47 H 6.634063 7.914749 3.468626 10.539994 7.738551 48 H 6.076987 6.932216 4.175833 11.318497 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965562 2.519010 1.503241 2.479220 17 C 7.206921 4.782690 4.811653 3.912250 4.669284 18 C 6.669243 4.379711 4.263928 3.667475 4.342976 19 C 10.374116 8.959118 8.918851 8.913630 9.256481 20 C 7.385877 5.359528 5.276055 4.929758 5.473960 21 C 8.379149 6.405344 6.522892 6.142229 6.763213 22 C 9.258569 7.483816 7.588485 7.339789 7.878757 23 C 9.256346 7.670942 7.620079 7.537318 7.927662 24 C 8.367383 6.824720 6.587910 6.593403 6.867913 25 C 7.389780 5.626417 5.332744 5.231839 5.558187 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661338 28 C 4.385124 4.722756 3.806953 4.766763 4.653961 29 C 4.687404 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904204 34 H 4.396461 2.661601 1.921875 2.470296 3.062320 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125456 5.740526 5.870940 4.948539 5.668876 37 H 8.624976 6.561802 6.816879 6.309138 7.040349 38 H 10.098285 8.346839 8.551349 8.271068 8.857045 39 H 8.614458 7.279903 6.928128 7.069157 7.210636 40 H 6.836613 5.136299 4.614066 4.607215 4.787262 41 H 4.017970 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095515 5.347455 44 H 2.719167 1.091206 2.188448 2.810282 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068390 4.220115 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544863 10.512411 7.360063 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573671 8.983916 8.545679 12.898014 9.538873 30 C 5.869155 8.214593 7.958940 12.719733 9.088215 31 C 4.527863 6.852912 6.606901 11.480080 7.760468 32 H 6.767801 7.946079 7.060192 8.903325 7.156332 33 H 5.721309 7.616527 7.214025 11.287439 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825950 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881612 4.632053 2.674487 3.407296 40 H 3.779750 4.033557 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638031 10.050812 9.622254 13.915461 10.609269 43 H 6.515007 8.776603 8.662073 13.615029 9.866120 44 H 3.376883 5.133317 5.001523 9.872622 6.121882 45 H 2.554100 3.920883 3.531990 8.118964 4.475604 46 H 2.763860 4.791777 4.182565 8.565568 5.078201 47 H 2.689352 4.480404 4.393029 9.430165 5.579017 48 H 3.434340 5.703704 5.399250 10.233845 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030057 9.070266 9.022088 7.912749 6.702726 27 C 8.693430 9.600049 9.352072 8.129129 7.045207 28 C 10.076191 10.982961 10.710594 9.465828 8.406496 29 C 10.839133 11.845551 11.699428 10.509321 9.368640 30 C 10.323085 11.429521 11.446310 10.350873 9.121087 31 C 8.969720 10.100059 10.178342 9.135321 7.873670 32 H 7.939401 8.388148 8.110535 7.338958 6.830639 33 H 9.098640 10.063154 10.119268 9.214171 8.156400 34 H 5.101228 5.995531 5.840262 4.722342 3.528224 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928293 4.248913 5.272145 5.287042 4.290772 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244303 9.036269 8.657042 7.382031 6.399434 42 H 11.916426 12.911796 12.736759 11.526076 10.407392 43 H 11.054633 12.213271 12.313021 11.263437 10.001014 44 H 7.088715 8.245804 8.555166 7.777012 6.541160 45 H 5.419260 6.517968 6.812321 6.091314 4.901657 46 H 6.433287 7.420272 7.299581 6.144515 4.914677 47 H 6.774052 7.930387 8.086418 7.124058 5.812618 48 H 7.826014 8.928281 8.927715 7.816121 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181788 7.195465 33 H 3.147771 3.670813 4.079410 4.070080 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039765 4.996863 5.053541 4.100476 36 H 7.294826 8.306288 9.593965 10.024513 9.210504 37 H 8.335494 9.140101 10.509892 11.159213 10.518711 38 H 10.049685 10.625037 12.010158 12.843370 12.381232 39 H 8.134248 8.165525 9.447835 10.583796 10.567408 40 H 5.881470 6.107341 7.446172 8.457385 8.301850 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741539 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651474 4.732552 5.438111 5.221123 47 H 4.004044 4.723082 5.635243 5.956356 5.402241 48 H 2.662849 3.187452 3.923815 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025303 4.971948 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850812 8.751250 8.539598 5.213684 5.205115 37 H 9.141929 8.402594 9.278414 5.631287 6.814873 38 H 11.035708 9.148384 10.906009 7.020171 8.938936 39 H 9.429355 7.385162 9.487164 5.010264 8.078597 40 H 7.113847 6.458690 7.565428 2.740199 5.624265 41 H 3.368889 5.262732 4.234561 3.170632 4.520337 42 H 3.389604 7.961773 4.837057 6.929716 6.060441 43 H 2.135748 7.984900 4.096725 6.552637 4.572603 44 H 2.806356 5.153963 2.677130 3.641734 2.557117 45 H 4.104362 4.598880 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244734 2.639686 3.062175 47 H 4.424435 8.587071 6.821992 3.871228 2.512316 48 H 3.062600 7.870496 5.725136 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707961 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763431 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801835 10.083023 7.316489 5.416427 42 H 11.087517 12.242344 13.914917 11.559034 9.475980 43 H 9.723342 11.167066 13.133753 11.532192 9.223514 44 H 6.023993 7.103757 9.055162 8.290381 6.096554 45 H 4.826036 5.525858 7.338676 6.660669 4.587086 46 H 5.803183 6.868341 8.444967 6.372331 4.036989 47 H 5.371106 6.958232 8.858571 7.544037 5.157565 48 H 6.700433 8.105759 9.917398 8.081614 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490528 6.393288 6.056407 4.762143 4.403925 47 H 4.891525 6.870334 5.982149 4.904016 4.822614 48 H 3.550593 5.129142 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614861805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000003 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2438 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000000594 0.000000243 2 9 0.000000297 0.000001059 0.000000643 3 9 -0.000000303 0.000000501 -0.000000041 4 8 -0.000000128 0.000000004 -0.000000083 5 7 0.000000629 -0.000000285 0.000000580 6 7 0.000000564 -0.000000505 0.000000107 7 7 0.000001093 -0.000000414 0.000000695 8 7 -0.000000284 0.000000054 -0.000000205 9 7 -0.000000549 -0.000001972 -0.000001195 10 6 0.000000797 -0.000000602 0.000000256 11 6 0.000000717 -0.000000084 0.000000565 12 6 0.000000500 0.000000232 0.000000403 13 6 0.000000025 0.000000325 0.000000159 14 6 -0.000000155 0.000000631 0.000000114 15 6 -0.000000525 0.000000774 -0.000000098 16 6 0.000000108 0.000000279 0.000000171 17 6 -0.000000114 0.000000151 0.000000041 18 6 -0.000000178 -0.000000063 -0.000000326 19 6 -0.000000103 -0.000001884 -0.000000687 20 6 -0.000000176 -0.000000564 -0.000000289 21 6 -0.000000124 -0.000000693 -0.000000329 22 6 -0.000000248 -0.000001043 -0.000000513 23 6 -0.000000438 -0.000001252 -0.000000814 24 6 -0.000000446 -0.000001134 -0.000000889 25 6 -0.000000381 -0.000000754 -0.000000632 26 6 -0.000000002 0.000000566 0.000000247 27 6 -0.000000132 0.000000428 0.000000056 28 6 -0.000000161 0.000000643 0.000000126 29 6 -0.000000029 0.000000991 0.000000368 30 6 0.000000149 0.000001122 0.000000518 31 6 0.000000187 0.000000898 0.000000454 32 1 0.000000867 -0.000001017 0.000000265 33 1 0.000000759 0.000000274 0.000000644 34 1 -0.000000147 -0.000000118 -0.000000156 35 1 -0.000000020 0.000000863 0.000000315 36 1 -0.000000012 0.000000117 0.000000018 37 1 0.000000059 -0.000000559 -0.000000199 38 1 -0.000000052 -0.000001244 -0.000000505 39 1 -0.000000558 -0.000001315 -0.000000915 40 1 -0.000000489 -0.000000609 -0.000000556 41 1 -0.000000240 0.000000153 -0.000000124 42 1 -0.000000038 0.000001142 0.000000410 43 1 0.000000247 0.000001393 0.000000720 44 1 0.000000565 0.000000419 0.000000576 45 1 0.000000453 0.000000025 0.000000323 46 1 -0.000000673 0.000000534 -0.000000293 47 1 -0.000000667 0.000000966 -0.000000124 48 1 -0.000000554 0.000000974 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000053 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 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.43916176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 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2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 -0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00001 -0.00001 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04392 D14 -1.56102 0.00000 0.00000 0.00002 0.00002 -1.56101 D15 2.57659 0.00000 0.00000 0.00002 0.00002 2.57660 D16 0.53644 0.00000 0.00000 0.00002 0.00002 0.53646 D17 1.54051 0.00000 0.00000 0.00002 0.00002 1.54053 D18 -0.60507 0.00000 0.00000 0.00002 0.00002 -0.60504 D19 -2.64521 0.00000 0.00000 0.00002 0.00002 -2.64519 D20 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00001 0.00001 0.92729 D31 3.04347 -0.00000 0.00000 0.00001 0.00001 3.04347 D32 -1.12614 0.00000 0.00000 0.00001 0.00001 -1.12613 D33 3.05566 0.00000 0.00000 0.00001 0.00001 3.05567 D34 -1.11134 0.00000 0.00000 0.00000 0.00000 -1.11134 D35 1.00223 0.00000 0.00000 0.00001 0.00001 1.00224 D36 -1.13918 -0.00000 0.00000 0.00000 0.00000 -1.13918 D37 0.97700 -0.00000 0.00000 0.00000 0.00000 0.97700 D38 3.09057 0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 -0.00000 0.00000 0.00000 0.00000 -1.05418 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02811 D45 1.01243 -0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 -0.00000 0.00000 -0.00000 -0.00000 -2.11155 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 0.00000 0.00000 1.00726 D55 3.10225 -0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13042 0.00000 0.00000 0.00000 0.00000 -1.13041 D58 0.96457 0.00000 0.00000 0.00000 0.00000 0.96458 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 -0.00000 0.00000 0.00000 0.00000 3.08694 D61 -1.10126 -0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36322 -0.00000 0.00000 -0.00001 -0.00001 2.36321 D64 -0.80572 -0.00000 0.00000 -0.00001 -0.00001 -0.80573 D65 -1.77099 -0.00000 0.00000 -0.00001 -0.00001 -1.77100 D66 1.34326 -0.00000 0.00000 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0.00000 0.00000 3.13968 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 -0.00000 -0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.439950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976550 6.695303 2 9 0 -1.994934 10.815059 2.800226 3 9 0 2.386834 9.360417 -0.036201 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111853 11.203956 5.090591 6 7 0 2.122269 10.931484 5.941106 7 7 0 2.691547 12.622706 4.553012 8 7 0 -0.489684 7.380871 6.490435 9 7 0 3.765476 4.212460 11.970506 10 6 0 3.042655 11.807039 5.579358 11 6 0 1.468284 12.209239 4.271969 12 6 0 -0.110369 10.433906 5.116127 13 6 0 -0.055272 9.193677 4.184158 14 6 0 -1.352872 8.342774 4.378973 15 6 0 -1.366028 7.118855 3.456105 16 6 0 -1.475978 7.894146 5.808417 17 6 0 -2.183956 7.277347 8.050467 18 6 0 -0.864672 7.031821 7.769169 19 6 0 2.980413 4.692537 11.260194 20 6 0 0.122900 6.437260 8.679395 21 6 0 -0.115354 6.360427 10.059267 22 6 0 0.815487 5.786798 10.908723 23 6 0 2.015185 5.282241 10.387340 24 6 0 2.268696 5.360233 9.011651 25 6 0 1.328075 5.933225 8.170911 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185285 9.289563 1.978185 28 6 0 1.299778 9.720097 0.665691 29 6 0 0.335910 10.505881 0.054371 30 6 0 -0.782581 10.869138 0.796871 31 6 0 -0.895170 10.438611 2.108432 32 1 0 3.999936 11.861962 6.080456 33 1 0 0.813872 12.605672 3.508097 34 1 0 0.898240 7.980061 5.329390 35 1 0 -2.211523 8.977188 4.142398 36 1 0 -2.733952 7.069981 8.957255 37 1 0 -1.029230 6.767154 10.479606 38 1 0 0.623784 5.734323 11.974975 39 1 0 3.197087 4.969584 8.608934 40 1 0 1.518932 5.987319 7.104979 41 1 0 1.958266 8.675607 2.423281 42 1 0 0.459453 10.823639 -0.974775 43 1 0 -1.569418 11.481993 0.371145 44 1 0 -0.941498 11.084442 4.839073 45 1 0 -0.251451 10.109592 6.148627 46 1 0 -0.485078 6.498885 3.638098 47 1 0 -2.260435 6.516987 3.635703 48 1 0 -1.365575 7.427189 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710040 5.418597 0.000000 4 O 4.634524 4.241103 4.792525 0.000000 5 N 5.441298 3.879321 5.595374 2.844139 0.000000 6 N 5.930889 5.179772 6.185988 3.081548 1.348539 7 N 7.626716 5.320051 5.638817 4.495315 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374982 9 N 9.342828 12.683481 13.136329 9.004440 10.161495 10 C 7.211354 5.838227 6.160403 4.060328 2.081009 11 C 6.590720 4.012934 5.245937 3.808234 1.344537 12 C 4.083912 3.010027 5.825366 2.419677 1.444803 13 C 4.031219 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712558 3.806261 5.595068 2.957217 5.049702 16 C 1.734644 4.224957 7.157572 2.930519 4.262275 17 C 1.713058 6.333732 9.519743 4.973227 5.919584 18 C 2.540648 6.346714 8.770316 4.068559 5.337428 19 C 8.183196 11.567645 12.237237 7.970465 9.162647 20 C 3.979691 7.629873 9.467410 4.744953 6.048052 21 C 4.695276 8.721826 10.824942 6.069132 7.046528 22 C 6.069272 9.946336 11.620295 6.955143 7.955130 23 C 6.759252 10.210653 11.199101 6.757364 7.996141 24 C 6.292591 9.301369 9.893385 5.599385 7.131767 25 C 4.977812 7.982415 8.956746 4.461406 6.108660 26 C 5.260831 2.372493 3.623977 2.357389 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670855 29 C 7.835309 3.614989 2.350868 4.945753 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704999 31 C 5.602068 1.352690 4.066142 3.684555 3.675209 32 H 7.998596 6.913348 6.802449 4.783939 3.123112 33 H 6.772221 3.405402 5.056475 4.298946 2.134920 34 H 4.097112 4.775389 5.736799 0.977293 3.239777 35 H 2.843509 2.286068 6.225146 3.355290 4.111252 36 H 2.447742 7.244361 10.599567 6.036982 6.843322 37 H 4.419137 8.734472 11.356792 6.573327 7.301434 38 H 6.765955 10.809606 12.669856 7.977454 8.806239 39 H 7.118196 9.740007 9.730071 5.786209 7.456161 40 H 4.921976 7.361061 7.945282 3.610335 5.606850 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595522 5.990102 6.112195 43 H 7.364054 2.554662 4.507654 5.765365 5.435042 44 H 4.146930 2.310669 6.149663 3.359328 2.072147 45 H 3.494173 3.840469 6.765642 2.719343 2.043445 46 H 4.204453 4.648769 5.471446 2.622217 5.176641 47 H 3.462247 4.386563 6.570014 3.939971 5.954553 48 H 4.608829 3.468110 4.877592 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430449 0.000000 9 N 9.176006 11.265203 7.627345 0.000000 10 C 1.320821 1.357194 5.735717 9.952230 0.000000 11 C 2.201448 1.321481 5.662894 11.335478 2.085588 12 C 2.431634 3.599816 3.369514 10.035491 3.470106 13 C 3.293709 4.409003 2.965450 10.001893 4.286420 14 C 4.606331 5.891132 2.475606 10.044320 5.723873 15 C 5.734072 6.925279 3.169194 10.357340 6.776707 16 C 4.710670 6.426787 1.304368 8.888138 5.981743 17 C 6.028739 8.035893 2.305422 7.756029 7.344518 18 C 5.241278 7.365348 1.377538 6.858448 6.547150 19 C 8.243395 10.390251 6.482230 1.162473 9.104499 20 C 5.629720 7.866684 2.461139 5.389760 6.853446 21 C 6.546814 8.798504 3.730682 4.829849 7.727107 22 C 7.269986 9.520730 4.875018 3.508328 8.343003 23 C 7.189883 9.401025 5.085714 2.591209 8.169784 24 C 6.363060 8.532396 4.248313 3.508925 7.344451 25 C 5.530404 7.726410 2.867739 4.831033 6.645120 26 C 4.018407 4.363601 4.421631 11.335526 4.647800 27 C 4.390739 4.473075 5.177744 11.501341 4.770321 28 C 5.474847 5.047120 6.527005 12.814546 5.615788 29 C 6.166511 5.501613 7.202098 13.905515 6.288479 30 C 5.908061 5.408619 6.683597 13.778473 6.195504 31 C 4.902779 4.859092 5.358745 12.559741 5.424609 32 H 2.100200 2.150279 6.356489 9.657253 1.081898 33 H 3.230222 2.148907 6.155659 12.278857 3.145697 34 H 3.253204 5.037148 1.906145 8.155997 4.393946 35 H 5.082949 6.123602 3.320578 10.941044 6.138346 36 H 6.898641 8.925590 3.349417 7.712826 8.198725 37 H 6.918929 9.124483 4.072007 5.633690 8.123615 38 H 8.103303 10.334940 5.833618 3.490891 9.145093 39 H 6.619426 8.676195 4.888212 3.492345 7.480172 40 H 5.115015 7.205270 2.520751 5.645391 6.206318 41 H 4.182220 4.544562 4.920421 10.692764 4.576308 42 H 7.113789 6.226983 8.275438 14.906971 7.113134 43 H 6.704928 6.078244 7.445182 14.691915 6.964363 44 H 3.259531 3.955642 4.080143 10.965267 4.116266 45 H 2.520539 4.186044 2.760345 9.209025 3.749203 46 H 5.634717 6.959109 2.985590 9.629329 6.662574 47 H 6.634060 7.914757 3.468624 10.539990 7.738553 48 H 6.076978 6.932224 4.175830 11.318492 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379726 1.552343 0.000000 14 C 4.787476 2.541662 1.563891 0.000000 15 C 5.883109 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519008 1.503241 2.479221 17 C 7.206904 4.782675 4.811648 3.912250 4.669291 18 C 6.669239 4.379701 4.263924 3.667474 4.342977 19 C 10.374133 8.959118 8.918852 8.913629 9.256477 20 C 7.385879 5.359521 5.276052 4.929758 5.473959 21 C 8.379101 6.405302 6.522869 6.142222 6.763220 22 C 9.258531 7.483781 7.588466 7.339784 7.878762 23 C 9.256358 7.670940 7.620078 7.537317 7.927659 24 C 8.367445 6.824750 6.587929 6.593407 6.867901 25 C 7.389842 5.626451 5.332766 5.231844 5.558174 26 C 3.299688 2.514486 1.523586 2.534744 2.994862 27 C 3.723714 3.582586 2.532686 3.619729 3.661342 28 C 4.385141 4.722755 3.806953 4.766764 4.653966 29 C 4.687412 5.081901 4.350867 5.121836 5.093166 30 C 4.351847 4.392866 3.848359 4.420317 4.634281 31 C 3.660864 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456891 5.211564 6.628143 7.627441 33 H 1.081163 2.855967 3.585272 4.860607 5.904221 34 H 4.396480 2.661603 1.921875 2.470295 3.062316 35 H 4.899380 2.735877 2.167494 1.093495 2.153894 36 H 8.125434 5.740509 5.870934 4.948540 5.668885 37 H 8.624884 6.561729 6.816837 6.309124 7.040361 38 H 10.098218 8.346787 8.551319 8.271059 8.857055 39 H 8.614560 7.279958 6.928163 7.069166 7.210619 40 H 6.836724 5.136369 4.614113 4.607226 4.787238 41 H 4.017995 3.823910 2.724596 3.859941 3.813284 42 H 5.519597 6.129900 5.434732 6.172668 6.057268 43 H 4.997293 5.073673 4.697669 5.095515 5.347459 44 H 2.719159 1.091206 2.188447 2.810278 4.221220 45 H 3.299674 1.091393 2.176355 2.732480 4.175699 46 H 6.068407 4.220115 2.782952 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862937 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227520 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594640 2.534340 1.468779 4.227288 0.000000 21 C 4.719462 3.025746 2.501359 3.715892 1.402396 22 C 5.975353 4.403183 3.772243 2.451090 2.423361 23 C 6.322721 5.203289 4.267251 1.428737 2.798552 24 C 5.541120 4.942197 3.762441 2.451184 2.423804 25 C 4.158041 3.762384 2.485246 3.716611 1.401805 26 C 3.860726 6.240634 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544862 10.512413 7.360062 28 C 6.122626 8.522813 7.897535 11.846703 8.739652 29 C 6.573671 8.983914 8.545677 12.898016 9.538872 30 C 5.869154 8.214589 7.958937 12.719734 9.088213 31 C 4.527862 6.852907 6.606897 11.480081 7.760466 32 H 6.767807 7.946078 7.060199 8.903357 7.156345 33 H 5.721307 7.616504 7.214017 11.287453 8.078927 34 H 2.423584 4.171091 3.155874 7.093497 3.768809 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825940 2.737591 2.728296 4.581549 2.162636 38 H 6.862964 5.066171 4.646268 2.673935 3.406736 39 H 6.183324 5.881605 4.632052 2.674487 3.407296 40 H 3.779755 4.033547 2.685833 4.591100 2.151775 41 H 4.885065 7.125893 6.264944 9.746828 6.893310 42 H 7.638031 10.050810 9.622252 13.915463 10.609268 43 H 6.515006 8.776598 8.662069 13.615030 9.866118 44 H 3.376875 5.133295 5.001509 9.872620 6.121871 45 H 2.554097 3.920865 3.531978 8.118962 4.475594 46 H 2.763860 4.791783 4.182566 8.565562 5.078199 47 H 2.689354 4.480417 4.393034 9.430162 5.579020 48 H 3.434341 5.703711 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030036 9.070248 9.022087 7.912768 6.702747 27 C 8.693411 9.600032 9.352072 8.129149 7.045229 28 C 10.076172 10.982945 10.710595 9.465848 8.406517 29 C 10.839113 11.845535 11.699429 10.509340 9.368660 30 C 10.323064 11.429503 11.446310 10.350891 9.121106 31 C 8.969698 10.100041 10.178342 9.135338 7.873689 32 H 7.939360 8.388116 8.110562 7.339044 6.830722 33 H 9.098591 10.063115 10.119277 9.214228 8.156456 34 H 5.101208 5.995516 5.840262 4.722362 3.528249 35 H 6.800787 8.069977 8.397440 7.540846 6.166311 36 H 2.928302 4.248917 5.272140 5.287030 4.290760 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244285 9.036254 8.657044 7.382052 6.399457 42 H 11.916406 12.911779 12.736760 11.526095 10.407412 43 H 11.054612 12.213253 12.313020 11.263454 10.001032 44 H 7.088671 8.245767 8.555161 7.777038 6.541188 45 H 5.419213 6.517930 6.812316 6.091343 4.901691 46 H 6.433294 7.420277 7.299576 6.144499 4.914660 47 H 6.774072 7.930403 8.086416 7.124039 5.812598 48 H 7.826018 8.928284 8.927710 7.816111 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617307 5.600725 6.418576 7.181764 7.195446 33 H 3.147796 3.670852 4.079450 4.070110 3.593739 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039765 4.996863 5.053541 4.100475 36 H 7.294822 8.306287 9.593963 10.024511 9.210500 37 H 8.335455 9.140065 10.509856 11.159176 10.518672 38 H 10.049656 10.625009 12.010131 12.843342 12.381203 39 H 8.134283 8.165562 9.447871 10.583830 10.567442 40 H 5.881513 6.107385 7.446213 8.457424 8.301888 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321369 3.651481 4.732560 5.438119 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187454 3.923818 4.232239 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094517 4.161867 0.000000 34 H 4.431180 5.025313 4.971971 0.000000 35 H 2.829409 7.117599 4.766680 3.474743 0.000000 36 H 7.850807 8.751246 8.539569 5.213682 5.205116 37 H 9.141888 8.402506 9.278321 5.631253 6.814857 38 H 11.035679 9.148317 10.905942 7.020147 8.938926 39 H 9.429388 7.385299 9.487259 5.010297 8.078607 40 H 7.113886 6.458827 7.565531 2.740255 5.624278 41 H 3.368889 5.262718 4.234604 3.170632 4.520338 42 H 3.389604 7.961747 4.837086 6.929716 6.060441 43 H 2.135748 7.984880 4.096729 6.552637 4.572602 44 H 2.806357 5.153964 2.677118 3.641734 2.557115 45 H 4.104364 4.598884 3.786518 2.554963 3.024761 46 H 4.246116 7.405610 6.244759 2.639682 3.062176 47 H 4.424437 8.587073 6.822003 3.871226 2.512314 48 H 3.062604 7.870489 5.725156 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305500 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301604 4.959075 4.305455 0.000000 40 H 4.763413 4.299928 4.958039 2.472624 0.000000 41 H 8.202912 8.801801 10.082998 7.316528 5.416475 42 H 11.087516 12.242307 13.914890 11.559069 9.476017 43 H 9.723337 11.167027 13.133724 11.532224 9.223549 44 H 6.023970 7.103681 9.055107 8.290430 6.096614 45 H 4.826017 5.525777 7.338620 6.660721 4.587155 46 H 5.803191 6.868355 8.444977 6.372308 4.036956 47 H 5.371121 6.958265 8.858597 7.544006 5.157522 48 H 6.700442 8.105766 9.917404 8.081599 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490534 6.393296 6.056413 4.762141 4.403923 47 H 4.891528 6.870338 5.982151 4.904012 4.822615 48 H 3.550592 5.129147 4.542114 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613063777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000038 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1107 585. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3103 757. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000187 0.000000561 0.000000155 2 9 0.000000382 0.000001022 0.000000614 3 9 -0.000000302 0.000000488 -0.000000044 4 8 -0.000000050 -0.000000022 -0.000000104 5 7 0.000000720 0.000000244 0.000000069 6 7 0.000000774 -0.000000653 0.000000707 7 7 0.000000502 -0.000000508 0.000000248 8 7 0.000000114 -0.000000149 0.000000136 9 7 -0.000000256 -0.000002150 -0.000000943 10 6 0.000000862 -0.000000773 0.000000427 11 6 0.000000823 0.000000096 0.000000459 12 6 0.000000328 0.000000081 0.000000308 13 6 0.000000069 0.000000302 0.000000166 14 6 -0.000000122 0.000000483 0.000000106 15 6 -0.000000580 0.000000848 -0.000000084 16 6 -0.000000795 0.000000693 -0.000000224 17 6 0.000000129 0.000000159 -0.000000128 18 6 -0.000000052 -0.000000302 0.000000293 19 6 -0.000000776 -0.000001444 -0.000001273 20 6 -0.000000273 -0.000000472 -0.000000566 21 6 -0.000000038 -0.000000744 -0.000000503 22 6 -0.000000174 -0.000001144 -0.000000541 23 6 -0.000000176 -0.000001405 -0.000000724 24 6 -0.000000424 -0.000001099 -0.000000664 25 6 -0.000000522 -0.000000662 -0.000000410 26 6 0.000000064 0.000000558 0.000000173 27 6 -0.000000126 0.000000407 0.000000074 28 6 -0.000000179 0.000000657 0.000000113 29 6 0.000000028 0.000000958 0.000000350 30 6 0.000000108 0.000001123 0.000000607 31 6 0.000000031 0.000000967 0.000000461 32 1 0.000000916 -0.000001027 0.000000299 33 1 0.000000967 0.000000159 0.000000868 34 1 -0.000000159 -0.000000113 -0.000000119 35 1 0.000000016 0.000000888 0.000000334 36 1 -0.000000089 0.000000105 0.000000023 37 1 0.000000027 -0.000000624 -0.000000162 38 1 -0.000000094 -0.000001272 -0.000000559 39 1 -0.000000597 -0.000001243 -0.000000918 40 1 -0.000000405 -0.000000597 -0.000000592 41 1 -0.000000280 0.000000167 -0.000000114 42 1 -0.000000044 0.000001149 0.000000398 43 1 0.000000251 0.000001397 0.000000706 44 1 0.000000577 0.000000431 0.000000641 45 1 0.000000459 -0.000000005 0.000000390 46 1 -0.000000630 0.000000528 -0.000000285 47 1 -0.000000638 0.000000975 -0.000000127 48 1 -0.000000551 0.000000962 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000083 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= -6.37D-12 DEPred=-2.44D-11 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-8.10262637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Quartic linear search produced a step of -0.40277. Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 -0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 -0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 -0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 0.00000 -0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 -0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 -0.00000 0.00000 2.25688 A6 1.78794 -0.00000 -0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 -0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 -0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 0.00000 1.91395 A26 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 -0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 -0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 -0.00000 0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 -0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 -0.00000 0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 -0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 -0.00000 0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 -0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 -0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 -0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 -0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 -0.00000 0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 -0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 0.00000 2.09003 A55 2.09941 -0.00000 -0.00000 0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 0.00000 2.09510 A59 2.09434 -0.00000 -0.00000 0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 -0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 -0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.728955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976547 6.695303 2 9 0 -1.994932 10.815063 2.800228 3 9 0 2.386827 9.360409 -0.036205 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111859 11.203956 5.090588 6 7 0 2.122272 10.931487 5.941106 7 7 0 2.691559 12.622696 4.553000 8 7 0 -0.489684 7.380877 6.490439 9 7 0 3.765478 4.212465 11.970508 10 6 0 3.042662 11.807035 5.579353 11 6 0 1.468294 12.209232 4.271959 12 6 0 -0.110365 10.433909 5.116127 13 6 0 -0.055272 9.193679 4.184159 14 6 0 -1.352873 8.342779 4.378976 15 6 0 -1.366032 7.118860 3.456109 16 6 0 -1.475979 7.894151 5.808420 17 6 0 -2.183959 7.277342 8.050466 18 6 0 -0.864673 7.031821 7.769171 19 6 0 2.980414 4.692541 11.260195 20 6 0 0.122898 6.437260 8.679396 21 6 0 -0.115367 6.360402 10.059265 22 6 0 0.815474 5.786774 10.908721 23 6 0 2.015185 5.282243 10.387342 24 6 0 2.268708 5.360260 9.011657 25 6 0 1.328086 5.933250 8.170916 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289560 1.978183 28 6 0 1.299773 9.720093 0.665689 29 6 0 0.335906 10.505878 0.054370 30 6 0 -0.782583 10.869138 0.796871 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999943 11.861958 6.080451 33 1 0 0.813885 12.605661 3.508084 34 1 0 0.898240 7.980064 5.329392 35 1 0 -2.211523 8.977195 4.142402 36 1 0 -2.733957 7.069971 8.957253 37 1 0 -1.029254 6.767107 10.479602 38 1 0 0.623762 5.734279 11.974970 39 1 0 3.197108 4.969631 8.608942 40 1 0 1.518952 5.987363 7.104987 41 1 0 1.958262 8.675603 2.423279 42 1 0 0.459447 10.823634 -0.974777 43 1 0 -1.569419 11.481994 0.371147 44 1 0 -0.941494 11.084446 4.839074 45 1 0 -0.251445 10.109596 6.148627 46 1 0 -0.485082 6.498888 3.638100 47 1 0 -2.260439 6.516992 3.635708 48 1 0 -1.365580 7.427193 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441308 3.879321 5.595374 2.844138 0.000000 6 N 5.930898 5.179772 6.185994 3.081551 1.348539 7 N 7.626726 5.320051 5.638810 4.495309 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374981 9 N 9.342829 12.683480 13.136330 9.004439 10.161494 10 C 7.211364 5.838228 6.160405 4.060327 2.081009 11 C 6.590730 4.012934 5.245929 3.808228 1.344537 12 C 4.083921 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712553 3.806260 5.595065 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262277 17 C 1.713058 6.333735 9.519743 4.973230 5.919595 18 C 2.540648 6.346715 8.770317 4.068561 5.337434 19 C 8.183196 11.567644 12.237238 7.970465 9.162646 20 C 3.979691 7.629874 9.467411 4.744954 6.048056 21 C 4.695276 8.721834 10.824949 6.069141 7.046549 22 C 6.069271 9.946342 11.620302 6.955151 7.955148 23 C 6.759253 10.210653 11.199102 6.757364 7.996142 24 C 6.292592 9.301362 9.893379 5.599377 7.131750 25 C 4.977813 7.982408 8.956739 4.461396 6.108643 26 C 5.260833 2.372492 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670855 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922374 2.342254 3.607692 4.795954 4.704999 31 C 5.602070 1.352690 4.066142 3.684555 3.675209 32 H 7.998604 6.913348 6.802454 4.783939 3.123112 33 H 6.772232 3.405401 5.056460 4.298938 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239775 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244365 10.599567 6.036985 6.843335 37 H 4.419136 8.734487 11.356805 6.573343 7.301471 38 H 6.765954 10.809616 12.669867 7.977465 8.806266 39 H 7.118197 9.739995 9.730059 5.786194 7.456131 40 H 4.921978 7.361047 7.945267 3.610314 5.606815 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112195 43 H 7.364056 2.554662 4.507654 5.765366 5.435042 44 H 4.146939 2.310669 6.149664 3.359328 2.072148 45 H 3.494184 3.840469 6.765642 2.719343 2.043445 46 H 4.204448 4.648768 5.471443 2.622216 5.176640 47 H 3.462239 4.386563 6.570011 3.939971 5.954553 48 H 4.608824 3.468109 4.877589 3.358015 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430447 0.000000 9 N 9.176005 11.265199 7.627345 0.000000 10 C 1.320821 1.357194 5.735715 9.952227 0.000000 11 C 2.201448 1.321481 5.662892 11.335475 2.085588 12 C 2.431634 3.599816 3.369514 10.035490 3.470106 13 C 3.293712 4.409000 2.965450 10.001892 4.286420 14 C 4.606332 5.891129 2.475606 10.044320 5.723872 15 C 5.734074 6.925275 3.169196 10.357341 6.776706 16 C 4.710672 6.426787 1.304369 8.888139 5.981744 17 C 6.028748 8.035904 2.305422 7.756030 7.344529 18 C 5.241284 7.365353 1.377538 6.858448 6.547156 19 C 8.243395 10.390248 6.482230 1.162473 9.104497 20 C 5.629725 7.866688 2.461138 5.389761 6.853450 21 C 6.546837 8.798529 3.730683 4.829849 7.727133 22 C 7.270006 9.520751 4.875019 3.508328 8.343025 23 C 7.189884 9.401025 5.085714 2.591209 8.169784 24 C 6.363040 8.532373 4.248312 3.508925 7.344428 25 C 5.530384 7.726387 2.867736 4.831033 6.645098 26 C 4.018410 4.363597 4.421631 11.335526 4.647801 27 C 4.390744 4.473069 5.177744 11.501341 4.770322 28 C 5.474852 5.047114 6.527006 12.814546 5.615789 29 C 6.166515 5.501608 7.202098 13.905515 6.288480 30 C 5.908064 5.408616 6.683597 13.778472 6.195505 31 C 4.902782 4.859090 5.358745 12.559740 5.424610 32 H 2.100200 2.150279 6.356487 9.657250 1.081898 33 H 3.230222 2.148906 6.155657 12.278854 3.145697 34 H 3.253205 5.037143 1.906145 8.155997 4.393943 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898653 8.925604 3.349417 7.712828 8.198739 37 H 6.918968 9.124526 4.072011 5.633689 8.123658 38 H 8.103333 10.334975 5.833620 3.490891 9.145128 39 H 6.619391 8.676153 4.888210 3.492345 7.480131 40 H 5.114975 7.205226 2.520748 5.645391 6.206274 41 H 4.182227 4.544555 4.920421 10.692764 4.576308 42 H 7.113793 6.226978 8.275438 14.906971 7.113135 43 H 6.704931 6.078242 7.445182 14.691915 6.964364 44 H 3.259530 3.955644 4.080143 10.965266 4.116266 45 H 2.520536 4.186044 2.760345 9.209024 3.749202 46 H 5.634719 6.959102 2.985592 9.629330 6.662572 47 H 6.634062 7.914753 3.468625 10.539991 7.738553 48 H 6.076980 6.932219 4.175831 11.318493 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206915 4.782683 4.811651 3.912250 4.669287 18 C 6.669244 4.379706 4.263926 3.667474 4.342976 19 C 10.374131 8.959118 8.918852 8.913629 9.256478 20 C 7.385882 5.359525 5.276054 4.929758 5.473959 21 C 8.379124 6.405318 6.522878 6.142224 6.763216 22 C 9.258550 7.483795 7.588473 7.339786 7.878759 23 C 9.256358 7.670941 7.620078 7.537317 7.927659 24 C 8.367425 6.824738 6.587921 6.593405 6.867905 25 C 7.389822 5.626438 5.332757 5.231842 5.558179 26 C 3.299683 2.514486 1.523586 2.534743 2.994860 27 C 3.723706 3.582587 2.532686 3.619728 3.661340 28 C 4.385133 4.722756 3.806953 4.766763 4.653963 29 C 4.687406 5.081902 4.350867 5.121835 5.093163 30 C 4.351843 4.392866 3.848359 4.420316 4.634279 31 C 3.660861 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211565 6.628143 7.627441 33 H 1.081163 2.855967 3.585266 4.860603 5.904213 34 H 4.396475 2.661601 1.921875 2.470295 3.062318 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125448 5.740519 5.870938 4.948540 5.668879 37 H 8.624924 6.561758 6.816854 6.309129 7.040356 38 H 10.098249 8.346807 8.551331 8.271062 8.857050 39 H 8.614525 7.279936 6.928149 7.069162 7.210625 40 H 6.836685 5.136342 4.614095 4.607222 4.787247 41 H 4.017987 3.823910 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057266 43 H 4.997291 5.073673 4.697669 5.095514 5.347458 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068400 4.220114 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715892 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401804 26 C 3.860726 6.240637 5.749267 10.281205 6.755866 27 C 4.868284 7.230037 6.544863 10.512413 7.360063 28 C 6.122626 8.522814 7.897536 11.846704 8.739652 29 C 6.573670 8.983915 8.545678 12.898016 9.538873 30 C 5.869154 8.214590 7.958938 12.719734 9.088214 31 C 4.527861 6.852909 6.606898 11.480080 7.760466 32 H 6.767808 7.946088 7.060205 8.903355 7.156349 33 H 5.721307 7.616515 7.214022 11.287451 8.078930 34 H 2.423585 4.171093 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638030 10.050811 9.622253 13.915463 10.609269 43 H 6.515006 8.776600 8.662071 13.615030 9.866118 44 H 3.376876 5.133304 5.001514 9.872619 6.121874 45 H 2.554100 3.920876 3.531984 8.118961 4.475598 46 H 2.763860 4.791779 4.182565 8.565564 5.078199 47 H 2.689353 4.480409 4.393031 9.430163 5.579018 48 H 3.434340 5.703707 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030044 9.070255 9.022088 7.912761 6.702739 27 C 8.693419 9.600040 9.352073 8.129142 7.045221 28 C 10.076180 10.982952 10.710595 9.465841 8.406510 29 C 10.839121 11.845542 11.699429 10.509333 9.368653 30 C 10.323072 11.429510 11.446310 10.350884 9.121099 31 C 8.969706 10.100048 10.178342 9.135332 7.873681 32 H 7.939386 8.388140 8.110562 7.339020 6.830698 33 H 9.098613 10.063133 10.119277 9.214209 8.156438 34 H 5.101216 5.995522 5.840262 4.722354 3.528240 35 H 6.800790 8.069980 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244293 9.036261 8.657044 7.382045 6.399449 42 H 11.916414 12.911786 12.736760 11.526089 10.407405 43 H 11.054620 12.213260 12.313020 11.263448 10.001025 44 H 7.088686 8.245779 8.555161 7.777027 6.541176 45 H 5.419231 6.517945 6.812316 6.091330 4.901677 46 H 6.433290 7.420274 7.299577 6.144505 4.914666 47 H 6.774064 7.930396 8.086416 7.124046 5.812605 48 H 7.826016 8.928282 8.927711 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600728 6.418579 7.181767 7.195448 33 H 3.147787 3.670839 4.079436 4.070098 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210502 37 H 8.335470 9.140080 10.509871 11.159191 10.518687 38 H 10.049668 10.625021 12.010143 12.843353 12.381214 39 H 8.134270 8.165549 9.447858 10.583818 10.567429 40 H 5.881497 6.107369 7.446198 8.457409 8.301874 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438116 5.221127 47 H 4.004045 4.723083 5.635244 5.956358 5.402242 48 H 2.662850 3.187452 3.923815 4.232236 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025312 4.971964 0.000000 35 H 2.829408 7.117598 4.766678 3.474743 0.000000 36 H 7.850809 8.751259 8.539584 5.213684 5.205116 37 H 9.141904 8.402551 9.278359 5.631267 6.814863 38 H 11.035690 9.148355 10.905971 7.020157 8.938930 39 H 9.429375 7.385254 9.487226 5.010284 8.078603 40 H 7.113871 6.458781 7.565494 2.740233 5.624273 41 H 3.368889 5.262721 4.234591 3.170633 4.520337 42 H 3.389604 7.961751 4.837074 6.929716 6.060440 43 H 2.135748 7.984882 4.096723 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557115 45 H 4.104364 4.598883 3.786520 2.554962 3.024761 46 H 4.246114 7.405609 6.244749 2.639683 3.062175 47 H 4.424436 8.587073 6.821997 3.871227 2.512315 48 H 3.062603 7.870490 5.725147 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801815 10.083009 7.316514 5.416457 42 H 11.087516 12.242322 13.914901 11.559057 9.476004 43 H 9.723339 11.167042 13.133735 11.532212 9.223536 44 H 6.023980 7.103709 9.055127 8.290409 6.096590 45 H 4.826030 5.525809 7.338641 6.660699 4.587127 46 H 5.803185 6.868348 8.444972 6.372316 4.036968 47 H 5.371112 6.958251 8.858586 7.544017 5.157538 48 H 6.700437 8.105762 9.917401 8.081604 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393293 6.056411 4.762141 4.403923 47 H 4.891525 6.870336 5.982150 4.904013 4.822616 48 H 3.550591 5.129145 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613093739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000015 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3049 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3103 757. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000016 0.000000573 0.000000209 2 9 0.000000312 0.000001052 0.000000633 3 9 -0.000000317 0.000000504 -0.000000032 4 8 -0.000000106 -0.000000004 -0.000000087 5 7 0.000000562 -0.000000086 0.000000387 6 7 0.000000655 -0.000000536 0.000000309 7 7 0.000000874 -0.000000387 0.000000483 8 7 -0.000000157 -0.000000008 -0.000000178 9 7 -0.000000395 -0.000002060 -0.000001059 10 6 0.000000807 -0.000000693 0.000000346 11 6 0.000000896 -0.000000070 0.000000594 12 6 0.000000420 0.000000122 0.000000370 13 6 0.000000027 0.000000353 0.000000154 14 6 -0.000000128 0.000000606 0.000000139 15 6 -0.000000540 0.000000772 -0.000000094 16 6 -0.000000186 0.000000361 0.000000073 17 6 -0.000000085 0.000000171 0.000000027 18 6 -0.000000172 -0.000000108 -0.000000200 19 6 -0.000000661 -0.000001541 -0.000001182 20 6 -0.000000219 -0.000000510 -0.000000406 21 6 -0.000000085 -0.000000782 -0.000000238 22 6 0.000000021 -0.000001176 -0.000000591 23 6 -0.000000258 -0.000001356 -0.000000686 24 6 -0.000000468 -0.000001154 -0.000000555 25 6 -0.000000276 -0.000000757 -0.000000559 26 6 0.000000030 0.000000548 0.000000241 27 6 -0.000000131 0.000000421 0.000000056 28 6 -0.000000153 0.000000641 0.000000109 29 6 -0.000000018 0.000000979 0.000000369 30 6 0.000000145 0.000001119 0.000000528 31 6 0.000000135 0.000000935 0.000000460 32 1 0.000000881 -0.000001008 0.000000268 33 1 0.000000816 0.000000242 0.000000710 34 1 -0.000000138 -0.000000117 -0.000000149 35 1 -0.000000008 0.000000869 0.000000326 36 1 -0.000000043 0.000000127 0.000000037 37 1 0.000000020 -0.000000555 -0.000000192 38 1 -0.000000083 -0.000001229 -0.000000577 39 1 -0.000000625 -0.000001269 -0.000000931 40 1 -0.000000482 -0.000000601 -0.000000596 41 1 -0.000000245 0.000000155 -0.000000118 42 1 -0.000000039 0.000001143 0.000000411 43 1 0.000000251 0.000001392 0.000000717 44 1 0.000000577 0.000000444 0.000000597 45 1 0.000000459 -0.000000001 0.000000341 46 1 -0.000000670 0.000000537 -0.000000296 47 1 -0.000000660 0.000000966 -0.000000123 48 1 -0.000000556 0.000000973 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000035 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.00D-11 DEPred=-1.73D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.39281286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-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 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.723346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976552 6.695304 2 9 0 -1.994934 10.815059 2.800226 3 9 0 2.386833 9.360416 -0.036201 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111854 11.203957 5.090590 6 7 0 2.122268 10.931487 5.941107 7 7 0 2.691549 12.622703 4.553007 8 7 0 -0.489684 7.380872 6.490436 9 7 0 3.765477 4.212460 11.970505 10 6 0 3.042655 11.807040 5.579358 11 6 0 1.468287 12.209236 4.271964 12 6 0 -0.110369 10.433907 5.116127 13 6 0 -0.055272 9.193677 4.184159 14 6 0 -1.352872 8.342775 4.378974 15 6 0 -1.366029 7.118856 3.456107 16 6 0 -1.475979 7.894147 5.808418 17 6 0 -2.183956 7.277348 8.050467 18 6 0 -0.864672 7.031822 7.769170 19 6 0 2.980413 4.692537 11.260193 20 6 0 0.122899 6.437260 8.679395 21 6 0 -0.115357 6.360420 10.059266 22 6 0 0.815484 5.786791 10.908722 23 6 0 2.015185 5.282241 10.387340 24 6 0 2.268699 5.360239 9.011652 25 6 0 1.328077 5.933231 8.170912 26 6 0 0.068883 9.646684 2.734785 27 6 0 1.185285 9.289562 1.978185 28 6 0 1.299777 9.720097 0.665691 29 6 0 0.335910 10.505880 0.054371 30 6 0 -0.782581 10.869137 0.796871 31 6 0 -0.895171 10.438611 2.108433 32 1 0 3.999936 11.861964 6.080456 33 1 0 0.813876 12.605666 3.508091 34 1 0 0.898240 7.980062 5.329391 35 1 0 -2.211523 8.977190 4.142398 36 1 0 -2.733953 7.069983 8.957256 37 1 0 -1.029236 6.767142 10.479606 38 1 0 0.623779 5.734312 11.974973 39 1 0 3.197091 4.969594 8.608935 40 1 0 1.518936 5.987330 7.104981 41 1 0 1.958266 8.675606 2.423281 42 1 0 0.459452 10.823638 -0.974775 43 1 0 -1.569418 11.481993 0.371146 44 1 0 -0.941498 11.084442 4.839073 45 1 0 -0.251449 10.109593 6.148627 46 1 0 -0.485079 6.498886 3.638099 47 1 0 -2.260435 6.516988 3.635705 48 1 0 -1.365576 7.427189 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441299 3.879321 5.595373 2.844139 0.000000 6 N 5.930890 5.179772 6.185991 3.081551 1.348539 7 N 7.626717 5.320051 5.638812 4.495312 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374983 9 N 9.342828 12.683479 13.136328 9.004439 10.161495 10 C 7.211355 5.838228 6.160404 4.060329 2.081009 11 C 6.590721 4.012934 5.245932 3.808231 1.344537 12 C 4.083912 3.010026 5.825366 2.419677 1.444803 13 C 4.031219 2.882088 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712558 3.806260 5.595068 2.957218 5.049702 16 C 1.734644 4.224956 7.157572 2.930519 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919586 18 C 2.540648 6.346714 8.770317 4.068559 5.337430 19 C 8.183196 11.567643 12.237236 7.970464 9.162647 20 C 3.979691 7.629873 9.467410 4.744953 6.048053 21 C 4.695276 8.721828 10.824944 6.069134 7.046534 22 C 6.069272 9.946337 11.620296 6.955145 7.955135 23 C 6.759252 10.210652 11.199100 6.757363 7.996142 24 C 6.292591 9.301367 9.893383 5.599383 7.131764 25 C 4.977812 7.982413 8.956744 4.461403 6.108657 26 C 5.260830 2.372493 3.623977 2.357389 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654772 28 C 7.588153 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945753 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675209 32 H 7.998596 6.913348 6.802452 4.783940 3.123112 33 H 6.772222 3.405401 5.056466 4.298942 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239777 35 H 2.843509 2.286067 6.225146 3.355290 4.111251 36 H 2.447741 7.244361 10.599567 6.036983 6.843324 37 H 4.419137 8.734476 11.356795 6.573331 7.301444 38 H 6.765954 10.809608 12.669858 7.977456 8.806246 39 H 7.118196 9.740004 9.730067 5.786204 7.456154 40 H 4.921976 7.361057 7.945278 3.610329 5.606842 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765365 5.435041 44 H 4.146930 2.310669 6.149663 3.359328 2.072148 45 H 3.494174 3.840470 6.765641 2.719343 2.043446 46 H 4.204453 4.648768 5.471446 2.622217 5.176641 47 H 3.462247 4.386563 6.570014 3.939971 5.954553 48 H 4.608828 3.468109 4.877592 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430449 0.000000 9 N 9.176006 11.265202 7.627344 0.000000 10 C 1.320821 1.357194 5.735718 9.952230 0.000000 11 C 2.201448 1.321481 5.662894 11.335477 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293711 4.409002 2.965450 10.001891 4.286421 14 C 4.606332 5.891131 2.475606 10.044319 5.723873 15 C 5.734074 6.925277 3.169194 10.357339 6.776708 16 C 4.710671 6.426787 1.304369 8.888138 5.981744 17 C 6.028740 8.035895 2.305422 7.756029 7.344519 18 C 5.241280 7.365349 1.377538 6.858447 6.547152 19 C 8.243396 10.390251 6.482229 1.162473 9.104499 20 C 5.629722 7.866686 2.461138 5.389760 6.853448 21 C 6.546820 8.798511 3.730682 4.829848 7.727114 22 C 7.269991 9.520736 4.875018 3.508327 8.343010 23 C 7.189884 9.401026 5.085713 2.591209 8.169785 24 C 6.363057 8.532391 4.248313 3.508925 7.344447 25 C 5.530401 7.726404 2.867738 4.831033 6.645116 26 C 4.018409 4.363599 4.421631 11.335525 4.647801 27 C 4.390742 4.473072 5.177744 11.501340 4.770321 28 C 5.474849 5.047116 6.527006 12.814544 5.615788 29 C 6.166513 5.501609 7.202098 13.905514 6.288479 30 C 5.908063 5.408617 6.683597 13.778472 6.195505 31 C 4.902781 4.859091 5.358745 12.559740 5.424610 32 H 2.100201 2.150279 6.356490 9.657254 1.081898 33 H 3.230222 2.148906 6.155658 12.278856 3.145697 34 H 3.253206 5.037147 1.906145 8.155996 4.393946 35 H 5.082950 6.123601 3.320578 10.941043 6.138346 36 H 6.898642 8.925592 3.349417 7.712826 8.198727 37 H 6.918939 9.124495 4.072008 5.633689 8.123626 38 H 8.103310 10.334950 5.833618 3.490891 9.145102 39 H 6.619419 8.676185 4.888211 3.492344 7.480164 40 H 5.115007 7.205260 2.520750 5.645390 6.206309 41 H 4.182224 4.544558 4.920422 10.692762 4.576308 42 H 7.113791 6.226979 8.275438 14.906969 7.113134 43 H 6.704929 6.078242 7.445182 14.691914 6.964363 44 H 3.259530 3.955643 4.080143 10.965266 4.116266 45 H 2.520537 4.186044 2.760346 9.209024 3.749203 46 H 5.634719 6.959106 2.985590 9.629327 6.662574 47 H 6.634062 7.914756 3.468623 10.539989 7.738554 48 H 6.076980 6.932222 4.175830 11.318490 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519008 1.503240 2.479221 17 C 7.206905 4.782675 4.811648 3.912250 4.669291 18 C 6.669240 4.379702 4.263924 3.667474 4.342977 19 C 10.374132 8.959118 8.918851 8.913628 9.256475 20 C 7.385880 5.359522 5.276052 4.929758 5.473959 21 C 8.379107 6.405306 6.522871 6.142222 6.763219 22 C 9.258536 7.483785 7.588467 7.339784 7.878761 23 C 9.256359 7.670940 7.620078 7.537316 7.927658 24 C 8.367440 6.824747 6.587927 6.593406 6.867901 25 C 7.389837 5.626448 5.332763 5.231843 5.558175 26 C 3.299685 2.514486 1.523586 2.534744 2.994861 27 C 3.723709 3.582586 2.532686 3.619729 3.661342 28 C 4.385136 4.722755 3.806953 4.766764 4.653965 29 C 4.687408 5.081901 4.350867 5.121836 5.093165 30 C 4.351844 4.392866 3.848358 4.420317 4.634280 31 C 3.660862 3.108402 2.562017 3.123680 3.613684 32 H 3.130573 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585269 4.860605 5.904217 34 H 4.396478 2.661602 1.921875 2.470295 3.062317 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125436 5.740510 5.870934 4.948540 5.668885 37 H 8.624895 6.561736 6.816842 6.309126 7.040360 38 H 10.098227 8.346792 8.551322 8.271060 8.857053 39 H 8.614551 7.279952 6.928159 7.069164 7.210619 40 H 6.836715 5.136362 4.614108 4.607225 4.787239 41 H 4.017991 3.823910 2.724596 3.859941 3.813284 42 H 5.519593 6.129900 5.434732 6.172668 6.057268 43 H 4.997291 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068404 4.220115 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735087 6.607139 5.695978 0.000000 20 C 3.594640 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451089 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749266 10.281204 6.755865 27 C 4.868285 7.230035 6.544862 10.512411 7.360062 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573671 8.983914 8.545677 12.898015 9.538872 30 C 5.869154 8.214588 7.958937 12.719733 9.088213 31 C 4.527861 6.852907 6.606897 11.480079 7.760465 32 H 6.767808 7.946079 7.060201 8.903358 7.156347 33 H 5.721307 7.616505 7.214018 11.287452 8.078927 34 H 2.423585 4.171091 3.155874 7.093495 3.768809 35 H 2.118874 4.261833 4.330350 9.796807 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825942 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033548 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746826 6.893310 42 H 7.638031 10.050810 9.622252 13.915461 10.609268 43 H 6.515006 8.776598 8.662070 13.615029 9.866117 44 H 3.376874 5.133295 5.001510 9.872619 6.121872 45 H 2.554097 3.920866 3.531979 8.118961 4.475595 46 H 2.763860 4.791783 4.182566 8.565561 5.078198 47 H 2.689354 4.480416 4.393034 9.430160 5.579019 48 H 3.434340 5.703711 5.399250 10.233839 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030038 9.070250 9.022087 7.912766 6.702744 27 C 8.693413 9.600034 9.352072 8.129147 7.045227 28 C 10.076174 10.982946 10.710594 9.465845 8.406515 29 C 10.839115 11.845536 11.699428 10.509338 9.368658 30 C 10.323066 11.429505 11.446309 10.350889 9.121103 31 C 8.969700 10.100042 10.178341 9.135336 7.873686 32 H 7.939367 8.388123 8.110563 7.339041 6.830718 33 H 9.098597 10.063120 10.119277 9.214223 8.156451 34 H 5.101210 5.995517 5.840261 4.722359 3.528246 35 H 6.800788 8.069978 8.397440 7.540845 6.166310 36 H 2.928302 4.248918 5.272141 5.287032 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036255 8.657043 7.382050 6.399454 42 H 11.916408 12.911780 12.736759 11.526093 10.407409 43 H 11.054614 12.213255 12.313019 11.263452 10.001029 44 H 7.088675 8.245770 8.555161 7.777035 6.541185 45 H 5.419217 6.517934 6.812316 6.091339 4.901687 46 H 6.433293 7.420276 7.299575 6.144499 4.914661 47 H 6.774070 7.930400 8.086415 7.124039 5.812598 48 H 7.826018 8.928283 8.927710 7.816111 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600727 6.418578 7.181766 7.195447 33 H 3.147791 3.670845 4.079442 4.070102 3.593733 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294822 8.306287 9.593963 10.024511 9.210500 37 H 8.335459 9.140069 10.509860 11.159180 10.518676 38 H 10.049659 10.625012 12.010134 12.843344 12.381205 39 H 8.134279 8.165558 9.447867 10.583826 10.567438 40 H 5.881508 6.107381 7.446209 8.457420 8.301884 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051051 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321368 3.651480 4.732560 5.438119 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402243 48 H 2.662851 3.187454 3.923818 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025314 4.971968 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850807 8.751247 8.539572 5.213682 5.205115 37 H 9.141893 8.402517 9.278332 5.631257 6.814859 38 H 11.035681 9.148327 10.905950 7.020149 8.938927 39 H 9.429384 7.385291 9.487250 5.010293 8.078606 40 H 7.113882 6.458819 7.565521 2.740249 5.624276 41 H 3.368889 5.262720 4.234597 3.170632 4.520338 42 H 3.389604 7.961749 4.837078 6.929716 6.060441 43 H 2.135748 7.984880 4.096725 6.552637 4.572602 44 H 2.806358 5.153964 2.677120 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554963 3.024761 46 H 4.246115 7.405611 6.244754 2.639682 3.062176 47 H 4.424437 8.587074 6.822000 3.871226 2.512315 48 H 3.062604 7.870491 5.725151 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305498 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763416 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801805 10.083000 7.316524 5.416470 42 H 11.087516 12.242311 13.914892 11.559065 9.476013 43 H 9.723336 11.167031 13.133726 11.532221 9.223545 44 H 6.023970 7.103688 9.055112 8.290424 6.096608 45 H 4.826018 5.525786 7.338625 6.660715 4.587148 46 H 5.803190 6.868353 8.444975 6.372308 4.036958 47 H 5.371120 6.958262 8.858593 7.544007 5.157525 48 H 6.700442 8.105765 9.917403 8.081598 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490534 6.393295 6.056413 4.762141 4.403923 47 H 4.891528 6.870338 5.982151 4.904012 4.822615 48 H 3.550593 5.129147 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614060655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 0.000000557 0.000000222 2 9 0.000000342 0.000001042 0.000000620 3 9 -0.000000300 0.000000490 -0.000000046 4 8 -0.000000101 0.000000002 -0.000000078 5 7 0.000000588 -0.000000102 0.000000377 6 7 0.000000661 -0.000000512 0.000000360 7 7 0.000000906 -0.000000453 0.000000506 8 7 -0.000000031 -0.000000039 -0.000000068 9 7 -0.000000424 -0.000002047 -0.000001087 10 6 0.000000818 -0.000000685 0.000000328 11 6 0.000000789 -0.000000054 0.000000551 12 6 0.000000451 0.000000179 0.000000357 13 6 0.000000078 0.000000337 0.000000173 14 6 -0.000000149 0.000000518 0.000000120 15 6 -0.000000554 0.000000823 -0.000000101 16 6 -0.000000412 0.000000530 -0.000000004 17 6 -0.000000023 0.000000163 -0.000000042 18 6 -0.000000162 -0.000000183 -0.000000008 19 6 -0.000000338 -0.000001725 -0.000000892 20 6 -0.000000202 -0.000000531 -0.000000399 21 6 -0.000000117 -0.000000702 -0.000000434 22 6 -0.000000314 -0.000001056 -0.000000505 23 6 -0.000000275 -0.000001349 -0.000000726 24 6 -0.000000419 -0.000001093 -0.000000881 25 6 -0.000000472 -0.000000688 -0.000000566 26 6 0.000000036 0.000000555 0.000000184 27 6 -0.000000140 0.000000417 0.000000069 28 6 -0.000000170 0.000000654 0.000000114 29 6 -0.000000001 0.000000971 0.000000356 30 6 0.000000120 0.000001124 0.000000577 31 6 0.000000114 0.000000936 0.000000452 32 1 0.000000866 -0.000001023 0.000000265 33 1 0.000000832 0.000000238 0.000000708 34 1 -0.000000157 -0.000000119 -0.000000144 35 1 0.000000007 0.000000871 0.000000323 36 1 -0.000000040 0.000000109 -0.000000003 37 1 0.000000054 -0.000000616 -0.000000194 38 1 -0.000000083 -0.000001276 -0.000000511 39 1 -0.000000548 -0.000001272 -0.000000920 40 1 -0.000000443 -0.000000588 -0.000000554 41 1 -0.000000263 0.000000158 -0.000000117 42 1 -0.000000041 0.000001145 0.000000401 43 1 0.000000249 0.000001397 0.000000709 44 1 0.000000570 0.000000417 0.000000624 45 1 0.000000462 0.000000022 0.000000345 46 1 -0.000000648 0.000000529 -0.000000289 47 1 -0.000000651 0.000000967 -0.000000127 48 1 -0.000000553 0.000000962 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000035 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= -8.64D-12 DEPred=-2.72D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.13140765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-8.451363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976551 6.695306 2 9 0 -1.994934 10.815064 2.800228 3 9 0 2.386823 9.360405 -0.036207 4 8 0 1.081049 8.426430 4.479427 5 7 0 1.111861 11.203955 5.090588 6 7 0 2.122269 10.931487 5.941114 7 7 0 2.691570 12.622683 4.552998 8 7 0 -0.489685 7.380879 6.490440 9 7 0 3.765481 4.212468 11.970506 10 6 0 3.042665 11.807030 5.579359 11 6 0 1.468306 12.209223 4.271953 12 6 0 -0.110365 10.433911 5.116126 13 6 0 -0.055273 9.193680 4.184159 14 6 0 -1.352875 8.342781 4.378977 15 6 0 -1.366036 7.118862 3.456111 16 6 0 -1.475980 7.894154 5.808422 17 6 0 -2.183960 7.277345 8.050468 18 6 0 -0.864674 7.031823 7.769172 19 6 0 2.980416 4.692544 11.260194 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115375 6.360384 10.059263 22 6 0 0.815467 5.786757 10.908718 23 6 0 2.015187 5.282246 10.387341 24 6 0 2.268717 5.360281 9.011658 25 6 0 1.328094 5.933270 8.170918 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185279 9.289558 1.978182 28 6 0 1.299770 9.720090 0.665687 29 6 0 0.335903 10.505875 0.054368 30 6 0 -0.782585 10.869137 0.796870 31 6 0 -0.895173 10.438613 2.108433 32 1 0 3.999943 11.861952 6.080462 33 1 0 0.813902 12.605649 3.508072 34 1 0 0.898238 7.980066 5.329392 35 1 0 -2.211524 8.977198 4.142403 36 1 0 -2.733958 7.069977 8.957255 37 1 0 -1.029270 6.767073 10.479599 38 1 0 0.623748 5.734248 11.974965 39 1 0 3.197124 4.969666 8.608945 40 1 0 1.518967 5.987397 7.104991 41 1 0 1.958259 8.675601 2.423278 42 1 0 0.459444 10.823631 -0.974779 43 1 0 -1.569421 11.481994 0.371145 44 1 0 -0.941492 11.084450 4.839072 45 1 0 -0.251447 10.109599 6.148626 46 1 0 -0.485085 6.498891 3.638101 47 1 0 -2.260442 6.516994 3.635711 48 1 0 -1.365585 7.427194 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441307 3.879324 5.595376 2.844136 0.000000 6 N 5.930893 5.179776 6.186005 3.081555 1.348539 7 N 7.626726 5.320057 5.638806 4.495301 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374980 9 N 9.342829 12.683479 13.136328 9.004438 10.161489 10 C 7.211360 5.838233 6.160413 4.060325 2.081009 11 C 6.590732 4.012939 5.245921 3.808219 1.344537 12 C 4.083921 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712552 3.806259 5.595065 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333736 9.519743 4.973230 5.919594 18 C 2.540648 6.346716 8.770317 4.068561 5.337433 19 C 8.183197 11.567644 12.237236 7.970464 9.162642 20 C 3.979691 7.629875 9.467411 4.744954 6.048054 21 C 4.695275 8.721841 10.824954 6.069147 7.046561 22 C 6.069271 9.946348 11.620306 6.955156 7.955157 23 C 6.759253 10.210653 11.199100 6.757363 7.996139 24 C 6.292593 9.301357 9.893372 5.599370 7.131735 25 C 4.977814 7.982402 8.956733 4.461388 6.108626 26 C 5.260833 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033114 4.670857 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922374 2.342254 3.607692 4.795954 4.705002 31 C 5.602071 1.352690 4.066142 3.684556 3.675212 32 H 7.998599 6.913354 6.802465 4.783938 3.123112 33 H 6.772237 3.405406 5.056442 4.298926 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239772 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244365 10.599567 6.036985 6.843333 37 H 4.419136 8.734500 11.356815 6.573354 7.301493 38 H 6.765953 10.809625 12.669874 7.977472 8.806282 39 H 7.118198 9.739986 9.730047 5.786182 7.456105 40 H 4.921980 7.361037 7.945255 3.610297 5.606785 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112198 43 H 7.364057 2.554662 4.507654 5.765366 5.435045 44 H 4.146942 2.310669 6.149663 3.359328 2.072148 45 H 3.494183 3.840468 6.765642 2.719343 2.043445 46 H 4.204448 4.648766 5.471441 2.622216 5.176638 47 H 3.462238 4.386563 6.570011 3.939971 5.954552 48 H 4.608823 3.468107 4.877590 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441946 6.430442 0.000000 9 N 9.175998 11.265187 7.627345 0.000000 10 C 1.320821 1.357194 5.735710 9.952215 0.000000 11 C 2.201448 1.321481 5.662889 11.335467 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293715 4.408997 2.965450 10.001892 4.286420 14 C 4.606333 5.891128 2.475606 10.044320 5.723872 15 C 5.734076 6.925271 3.169196 10.357341 6.776706 16 C 4.710669 6.426785 1.304369 8.888139 5.981741 17 C 6.028743 8.035903 2.305422 7.756031 7.344523 18 C 5.241279 7.365349 1.377538 6.858448 6.547150 19 C 8.243388 10.390237 6.482229 1.162473 9.104486 20 C 5.629719 7.866682 2.461138 5.389761 6.853443 21 C 6.546846 8.798539 3.730685 4.829849 7.727141 22 C 7.270012 9.520758 4.875021 3.508328 8.343031 23 C 7.189877 9.401015 5.085714 2.591209 8.169774 24 C 6.363021 8.532347 4.248311 3.508925 7.344402 25 C 5.530363 7.726362 2.867734 4.831033 6.645072 26 C 4.018417 4.363596 4.421631 11.335525 4.647805 27 C 4.390753 4.473065 5.177744 11.501340 4.770327 28 C 5.474862 5.047112 6.527006 12.814545 5.615796 29 C 6.166525 5.501610 7.202098 13.905514 6.288488 30 C 5.908072 5.408620 6.683597 13.778472 6.195513 31 C 4.902788 4.859093 5.358745 12.559740 5.424616 32 H 2.100200 2.150279 6.356482 9.657235 1.081898 33 H 3.230222 2.148906 6.155654 12.278847 3.145697 34 H 3.253205 5.037135 1.906145 8.155996 4.393939 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898646 8.925603 3.349417 7.712830 8.198733 37 H 6.918988 9.124551 4.072014 5.633688 8.123679 38 H 8.103347 10.334991 5.833622 3.490891 9.145142 39 H 6.619361 8.676114 4.888207 3.492345 7.480092 40 H 5.114941 7.205186 2.520744 5.645390 6.206234 41 H 4.182236 4.544548 4.920421 10.692762 4.576312 42 H 7.113803 6.226981 8.275438 14.906970 7.113144 43 H 6.704937 6.078249 7.445182 14.691914 6.964372 44 H 3.259528 3.955646 4.080145 10.965267 4.116267 45 H 2.520533 4.186045 2.760346 9.209025 3.749201 46 H 5.634721 6.959096 2.985593 9.629331 6.662570 47 H 6.634063 7.914751 3.468624 10.539990 7.738552 48 H 6.076985 6.932217 4.175832 11.318493 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965560 2.519009 1.503241 2.479220 17 C 7.206916 4.782684 4.811651 3.912250 4.669286 18 C 6.669243 4.379708 4.263927 3.667474 4.342976 19 C 10.374124 8.959118 8.918851 8.913629 9.256478 20 C 7.385879 5.359526 5.276054 4.929758 5.473958 21 C 8.379136 6.405330 6.522885 6.142226 6.763214 22 C 9.258559 7.483805 7.588479 7.339787 7.878757 23 C 9.256352 7.670942 7.620078 7.537317 7.927659 24 C 8.367405 6.824730 6.587916 6.593403 6.867907 25 C 7.389802 5.626428 5.332751 5.231840 5.558181 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723699 3.582587 2.532686 3.619728 3.661339 28 C 4.385127 4.722756 3.806953 4.766763 4.653963 29 C 4.687403 5.081902 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848358 4.420316 4.634279 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628143 7.627441 33 H 1.081163 2.855967 3.585260 4.860601 5.904207 34 H 4.396467 2.661601 1.921875 2.470295 3.062318 35 H 4.899379 2.735876 2.167493 1.093495 2.153895 36 H 8.125449 5.740520 5.870938 4.948540 5.668879 37 H 8.624949 6.561779 6.816866 6.309133 7.040352 38 H 10.098266 8.346822 8.551339 8.271065 8.857047 39 H 8.614493 7.279920 6.928139 7.069159 7.210629 40 H 6.836651 5.136322 4.614082 4.607218 4.787252 41 H 4.017977 3.823910 2.724596 3.859940 3.813282 42 H 5.519589 6.129900 5.434732 6.172667 6.057266 43 H 4.997294 5.073673 4.697669 5.095514 5.347457 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068393 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511155 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468778 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401804 26 C 3.860726 6.240637 5.749268 10.281204 6.755866 27 C 4.868284 7.230037 6.544864 10.512412 7.360063 28 C 6.122626 8.522814 7.897537 11.846702 8.739652 29 C 6.573670 8.983915 8.545678 12.898015 9.538873 30 C 5.869154 8.214591 7.958939 12.719733 9.088214 31 C 4.527862 6.852910 6.606899 11.480080 7.760467 32 H 6.767804 7.946081 7.060197 8.903340 7.156340 33 H 5.721307 7.616519 7.214023 11.287445 8.078929 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825947 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779752 4.033554 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264945 9.746826 6.893311 42 H 7.638030 10.050811 9.622253 13.915462 10.609269 43 H 6.515006 8.776601 8.662072 13.615029 9.866119 44 H 3.376879 5.133307 5.001517 9.872620 6.121877 45 H 2.554099 3.920876 3.531986 8.118962 4.475600 46 H 2.763860 4.791779 4.182565 8.565564 5.078199 47 H 2.689353 4.480408 4.393030 9.430161 5.579017 48 H 3.434340 5.703707 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030050 9.070261 9.022088 7.912755 6.702732 27 C 8.693425 9.600044 9.352072 8.129136 7.045215 28 C 10.076186 10.982956 10.710594 9.465835 8.406503 29 C 10.839127 11.845546 11.699429 10.509327 9.368647 30 C 10.323078 11.429515 11.446310 10.350879 9.121093 31 C 8.969712 10.100053 10.178342 9.135326 7.873675 32 H 7.939392 8.388143 8.110549 7.338991 6.830670 33 H 9.098626 10.063143 10.119272 9.214191 8.156419 34 H 5.101221 5.995526 5.840262 4.722348 3.528232 35 H 6.800793 8.069982 8.397441 7.540842 6.166306 36 H 2.928296 4.248915 5.272144 5.287038 4.290768 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036265 8.657043 7.382038 6.399442 42 H 11.916420 12.911791 12.736760 11.526083 10.407399 43 H 11.054626 12.213265 12.313020 11.263443 10.001019 44 H 7.088700 8.245790 8.555163 7.777020 6.541168 45 H 5.419245 6.517956 6.812318 6.091322 4.901667 46 H 6.433288 7.420272 7.299577 6.144508 4.914670 47 H 6.774057 7.930390 8.086415 7.124049 5.812609 48 H 7.826015 8.928281 8.927712 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617315 5.600736 6.418590 7.181778 7.195457 33 H 3.147777 3.670823 4.079420 4.070086 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210502 37 H 8.335482 9.140091 10.509881 11.159202 10.518699 38 H 10.049676 10.625028 12.010150 12.843361 12.381222 39 H 8.134259 8.165537 9.447847 10.583807 10.567419 40 H 5.881484 6.107356 7.446186 8.457398 8.301862 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321365 3.651476 4.732555 5.438114 5.221125 47 H 4.004045 4.723083 5.635244 5.956358 5.402243 48 H 2.662850 3.187453 3.923816 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462590 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025308 4.971955 0.000000 35 H 2.829408 7.117598 4.766680 3.474742 0.000000 36 H 7.850809 8.751251 8.539589 5.213684 5.205115 37 H 9.141916 8.402570 9.278386 5.631276 6.814869 38 H 11.035698 9.148367 10.905989 7.020163 8.938933 39 H 9.429365 7.385211 9.487196 5.010274 8.078600 40 H 7.113860 6.458739 7.565462 2.740217 5.624269 41 H 3.368889 5.262728 4.234573 3.170633 4.520337 42 H 3.389604 7.961763 4.837063 6.929716 6.060440 43 H 2.135748 7.984891 4.096723 6.552637 4.572601 44 H 2.806357 5.153963 2.677128 3.641733 2.557116 45 H 4.104363 4.598881 3.786523 2.554962 3.024759 46 H 4.246112 7.405608 6.244740 2.639683 3.062175 47 H 4.424436 8.587072 6.821994 3.871226 2.512316 48 H 3.062602 7.870493 5.725140 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305482 0.000000 38 H 4.707965 2.456687 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801825 10.083016 7.316502 5.416443 42 H 11.087516 12.242332 13.914909 11.559046 9.475992 43 H 9.723339 11.167053 13.133743 11.532203 9.223525 44 H 6.023982 7.103731 9.055143 8.290396 6.096573 45 H 4.826030 5.525832 7.338658 6.660684 4.587107 46 H 5.803186 6.868345 8.444969 6.372321 4.036977 47 H 5.371111 6.958242 8.858578 7.544024 5.157549 48 H 6.700436 8.105761 9.917399 8.081607 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082746 1.772407 0.000000 46 H 3.490529 6.393291 6.056410 4.762142 4.403923 47 H 4.891525 6.870336 5.982150 4.904015 4.822615 48 H 3.550592 5.129145 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614811921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3459 3384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3459 3384. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 0.000000622 0.000000163 2 9 0.000000263 0.000001080 0.000000661 3 9 -0.000000345 0.000000513 -0.000000011 4 8 -0.000000142 0.000000017 -0.000000093 5 7 0.000000551 -0.000000044 0.000000354 6 7 0.000000774 -0.000000618 0.000000336 7 7 0.000000763 -0.000000425 0.000000516 8 7 -0.000000299 0.000000054 -0.000000156 9 7 -0.000000499 -0.000001991 -0.000001151 10 6 0.000000792 -0.000000679 0.000000339 11 6 0.000000980 0.000000042 0.000000521 12 6 0.000000357 0.000000076 0.000000410 13 6 0.000000054 0.000000326 0.000000171 14 6 -0.000000156 0.000000676 0.000000156 15 6 -0.000000506 0.000000742 -0.000000100 16 6 0.000000067 0.000000260 0.000000129 17 6 -0.000000091 0.000000135 0.000000053 18 6 -0.000000134 -0.000000064 -0.000000374 19 6 -0.000000381 -0.000001730 -0.000000939 20 6 -0.000000257 -0.000000505 -0.000000385 21 6 -0.000000068 -0.000000772 -0.000000157 22 6 0.000000066 -0.000001195 -0.000000585 23 6 -0.000000482 -0.000001217 -0.000000827 24 6 -0.000000481 -0.000001152 -0.000000587 25 6 -0.000000190 -0.000000842 -0.000000577 26 6 0.000000013 0.000000550 0.000000306 27 6 -0.000000106 0.000000428 0.000000016 28 6 -0.000000139 0.000000634 0.000000097 29 6 -0.000000040 0.000000985 0.000000395 30 6 0.000000180 0.000001123 0.000000454 31 6 0.000000179 0.000000916 0.000000440 32 1 0.000000881 -0.000001010 0.000000274 33 1 0.000000808 0.000000213 0.000000722 34 1 -0.000000135 -0.000000120 -0.000000165 35 1 -0.000000026 0.000000851 0.000000316 36 1 -0.000000034 0.000000110 0.000000073 37 1 -0.000000005 -0.000000529 -0.000000199 38 1 -0.000000072 -0.000001236 -0.000000579 39 1 -0.000000618 -0.000001270 -0.000000913 40 1 -0.000000505 -0.000000580 -0.000000604 41 1 -0.000000230 0.000000147 -0.000000119 42 1 -0.000000039 0.000001137 0.000000424 43 1 0.000000250 0.000001389 0.000000730 44 1 0.000000573 0.000000441 0.000000560 45 1 0.000000454 0.000000025 0.000000359 46 1 -0.000000685 0.000000535 -0.000000297 47 1 -0.000000673 0.000000967 -0.000000121 48 1 -0.000000557 0.000000984 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000041 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -2.41D-11 DEPred=-8.45D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.31744397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56102 0.00000 0.00000 0.00001 0.00001 -1.56101 D15 2.57659 0.00000 0.00000 0.00001 0.00001 2.57660 D16 0.53644 0.00000 0.00000 0.00001 0.00001 0.53646 D17 1.54051 0.00000 0.00000 0.00001 0.00001 1.54053 D18 -0.60506 0.00000 0.00000 0.00001 0.00001 -0.60505 D19 -2.64521 0.00000 0.00000 0.00001 0.00001 -2.64519 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 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0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000022 0.000004 NO Predicted change in Energy=-8.670772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976553 6.695305 2 9 0 -1.994933 10.815059 2.800226 3 9 0 2.386834 9.360415 -0.036201 4 8 0 1.081052 8.426430 4.479428 5 7 0 1.111853 11.203959 5.090588 6 7 0 2.122269 10.931490 5.941105 7 7 0 2.691547 12.622707 4.553003 8 7 0 -0.489684 7.380872 6.490437 9 7 0 3.765475 4.212456 11.970505 10 6 0 3.042655 11.807044 5.579354 11 6 0 1.468284 12.209238 4.271962 12 6 0 -0.110368 10.433907 5.116128 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342775 4.378975 15 6 0 -1.366028 7.118856 3.456108 16 6 0 -1.475978 7.894148 5.808419 17 6 0 -2.183956 7.277349 8.050468 18 6 0 -0.864672 7.031822 7.769170 19 6 0 2.980411 4.692534 11.260193 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115357 6.360419 10.059267 22 6 0 0.815483 5.786789 10.908722 23 6 0 2.015184 5.282239 10.387340 24 6 0 2.268698 5.360237 9.011652 25 6 0 1.328077 5.933230 8.170912 26 6 0 0.068884 9.646684 2.734786 27 6 0 1.185285 9.289562 1.978185 28 6 0 1.299778 9.720096 0.665691 29 6 0 0.335910 10.505879 0.054371 30 6 0 -0.782581 10.869137 0.796871 31 6 0 -0.895170 10.438611 2.108433 32 1 0 3.999936 11.861969 6.080451 33 1 0 0.813872 12.605667 3.508089 34 1 0 0.898240 7.980062 5.329391 35 1 0 -2.211522 8.977190 4.142399 36 1 0 -2.733953 7.069984 8.957257 37 1 0 -1.029236 6.767141 10.479606 38 1 0 0.623778 5.734309 11.974973 39 1 0 3.197090 4.969592 8.608935 40 1 0 1.518936 5.987329 7.104981 41 1 0 1.958266 8.675606 2.423282 42 1 0 0.459452 10.823636 -0.974775 43 1 0 -1.569417 11.481992 0.371146 44 1 0 -0.941499 11.084442 4.839075 45 1 0 -0.251447 10.109593 6.148628 46 1 0 -0.485077 6.498886 3.638101 47 1 0 -2.260434 6.516987 3.635705 48 1 0 -1.365575 7.427189 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916174 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792525 0.000000 5 N 5.441299 3.879320 5.595373 2.844140 0.000000 6 N 5.930891 5.179771 6.185989 3.081552 1.348539 7 N 7.626717 5.320048 5.638812 4.495314 2.190268 8 N 2.553706 5.260900 7.402023 2.757637 4.374985 9 N 9.342828 12.683480 13.136328 9.004439 10.161499 10 C 7.211356 5.838225 6.160402 4.060330 2.081009 11 C 6.590720 4.012931 5.245932 3.808232 1.344537 12 C 4.083912 3.010026 5.825366 2.419677 1.444803 13 C 4.031219 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712558 3.806261 5.595067 2.957217 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919587 18 C 2.540648 6.346714 8.770317 4.068559 5.337432 19 C 8.183196 11.567644 12.237236 7.970465 9.162651 20 C 3.979691 7.629874 9.467410 4.744953 6.048056 21 C 4.695276 8.721829 10.824944 6.069135 7.046537 22 C 6.069272 9.946338 11.620296 6.955145 7.955139 23 C 6.759252 10.210653 11.199100 6.757363 7.996146 24 C 6.292591 9.301368 9.893383 5.599383 7.131768 25 C 4.977813 7.982413 8.956744 4.461403 6.108660 26 C 5.260830 2.372493 3.623977 2.357389 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835308 3.614989 2.350868 4.945753 5.143237 30 C 6.922372 2.342254 3.607692 4.795954 4.704997 31 C 5.602068 1.352690 4.066142 3.684555 3.675207 32 H 7.998598 6.913346 6.802449 4.783941 3.123112 33 H 6.772220 3.405397 5.056468 4.298943 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239778 35 H 2.843509 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244361 10.599567 6.036983 6.843325 37 H 4.419138 8.734477 11.356795 6.573332 7.301447 38 H 6.765954 10.809609 12.669858 7.977456 8.806250 39 H 7.118196 9.740004 9.730067 5.786205 7.456158 40 H 4.921976 7.361057 7.945277 3.610330 5.606845 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112193 43 H 7.364054 2.554662 4.507654 5.765365 5.435039 44 H 4.146928 2.310669 6.149665 3.359328 2.072148 45 H 3.494174 3.840471 6.765641 2.719342 2.043446 46 H 4.204453 4.648769 5.471445 2.622216 5.176642 47 H 3.462248 4.386563 6.570013 3.939971 5.954553 48 H 4.608829 3.468110 4.877591 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441954 6.430452 0.000000 9 N 9.176013 11.265210 7.627344 0.000000 10 C 1.320821 1.357194 5.735721 9.952239 0.000000 11 C 2.201448 1.321481 5.662896 11.335483 2.085588 12 C 2.431635 3.599816 3.369515 10.035492 3.470106 13 C 3.293711 4.409002 2.965450 10.001892 4.286421 14 C 4.606333 5.891131 2.475606 10.044319 5.723873 15 C 5.734075 6.925277 3.169193 10.357338 6.776708 16 C 4.710673 6.426788 1.304369 8.888138 5.981745 17 C 6.028743 8.035896 2.305422 7.756029 7.344522 18 C 5.241284 7.365352 1.377538 6.858447 6.547156 19 C 8.243402 10.390258 6.482229 1.162473 9.104508 20 C 5.629727 7.866690 2.461138 5.389760 6.853453 21 C 6.546825 8.798516 3.730682 4.829848 7.727121 22 C 7.269997 9.520742 4.875018 3.508327 8.343017 23 C 7.189890 9.401033 5.085713 2.591209 8.169793 24 C 6.363062 8.532398 4.248313 3.508925 7.344454 25 C 5.530406 7.726410 2.867738 4.831033 6.645122 26 C 4.018408 4.363598 4.421631 11.335525 4.647799 27 C 4.390740 4.473071 5.177744 11.501340 4.770320 28 C 5.474848 5.047114 6.527006 12.814545 5.615786 29 C 6.166511 5.501606 7.202098 13.905514 6.288476 30 C 5.908061 5.408613 6.683597 13.778472 6.195501 31 C 4.902779 4.859088 5.358745 12.559741 5.424607 32 H 2.100200 2.150279 6.356494 9.657265 1.081898 33 H 3.230222 2.148906 6.155659 12.278861 3.145697 34 H 3.253209 5.037149 1.906146 8.155997 4.393949 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898645 8.925594 3.349417 7.712826 8.198730 37 H 6.918944 9.124500 4.072008 5.633689 8.123632 38 H 8.103316 10.334956 5.833618 3.490891 9.145109 39 H 6.619425 8.676192 4.888211 3.492344 7.480171 40 H 5.115012 7.205264 2.520750 5.645390 6.206315 41 H 4.182223 4.544559 4.920421 10.692763 4.576308 42 H 7.113788 6.226976 8.275438 14.906970 7.113131 43 H 6.704927 6.078238 7.445182 14.691915 6.964359 44 H 3.259530 3.955643 4.080143 10.965267 4.116266 45 H 2.520538 4.186044 2.760346 9.209025 3.749203 46 H 5.634720 6.959107 2.985589 9.629326 6.662575 47 H 6.634063 7.914756 3.468623 10.539987 7.738554 48 H 6.076980 6.932221 4.175829 11.318489 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379725 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519008 1.503240 2.479221 17 C 7.206906 4.782675 4.811648 3.912250 4.669291 18 C 6.669242 4.379703 4.263924 3.667474 4.342976 19 C 10.374138 8.959120 8.918851 8.913628 9.256474 20 C 7.385883 5.359523 5.276053 4.929757 5.473958 21 C 8.379111 6.405307 6.522872 6.142223 6.763218 22 C 9.258541 7.483786 7.588468 7.339784 7.878760 23 C 9.256364 7.670942 7.620078 7.537316 7.927657 24 C 8.367445 6.824749 6.587927 6.593406 6.867900 25 C 7.389841 5.626449 5.332764 5.231843 5.558173 26 C 3.299684 2.514486 1.523586 2.534744 2.994861 27 C 3.723709 3.582587 2.532686 3.619729 3.661341 28 C 4.385136 4.722755 3.806953 4.766763 4.653965 29 C 4.687406 5.081901 4.350867 5.121835 5.093165 30 C 4.351841 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211565 6.628145 7.627442 33 H 1.081163 2.855967 3.585269 4.860604 5.904216 34 H 4.396480 2.661603 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125437 5.740510 5.870934 4.948540 5.668885 37 H 8.624899 6.561737 6.816842 6.309126 7.040360 38 H 10.098231 8.346793 8.551323 8.271060 8.857052 39 H 8.614556 7.279953 6.928159 7.069164 7.210618 40 H 6.836718 5.136363 4.614109 4.607224 4.787238 41 H 4.017992 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172668 6.057268 43 H 4.997288 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175700 46 H 6.068404 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594640 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772242 2.451089 2.423362 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281204 6.755865 27 C 4.868285 7.230035 6.544862 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983913 8.545677 12.898015 9.538872 30 C 5.869154 8.214588 7.958937 12.719734 9.088213 31 C 4.527861 6.852907 6.606897 11.480080 7.760466 32 H 6.767810 7.946083 7.060206 8.903368 7.156354 33 H 5.721306 7.616505 7.214019 11.287457 8.078929 34 H 2.423585 4.171091 3.155874 7.093496 3.768809 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825942 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033548 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746827 6.893310 42 H 7.638031 10.050810 9.622252 13.915462 10.609268 43 H 6.515006 8.776598 8.662070 13.615030 9.866118 44 H 3.376873 5.133294 5.001509 9.872620 6.121871 45 H 2.554098 3.920867 3.531980 8.118962 4.475596 46 H 2.763860 4.791783 4.182565 8.565559 5.078197 47 H 2.689354 4.480416 4.393033 9.430159 5.579018 48 H 3.434340 5.703711 5.399250 10.233837 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030038 9.070250 9.022087 7.912766 6.702744 27 C 8.693413 9.600034 9.352072 8.129147 7.045227 28 C 10.076175 10.982947 10.710594 9.465846 8.406515 29 C 10.839115 11.845536 11.699428 10.509338 9.368658 30 C 10.323066 11.429505 11.446310 10.350889 9.121104 31 C 8.969700 10.100043 10.178342 9.135337 7.873687 32 H 7.939375 8.388132 8.110573 7.339049 6.830725 33 H 9.098600 10.063124 10.119281 9.214227 8.156454 34 H 5.101210 5.995517 5.840262 4.722360 3.528246 35 H 6.800789 8.069978 8.397440 7.540845 6.166310 36 H 2.928302 4.248918 5.272141 5.287032 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036255 8.657043 7.382050 6.399454 42 H 11.916409 12.911781 12.736759 11.526093 10.407410 43 H 11.054614 12.213255 12.313020 11.263453 10.001030 44 H 7.088675 8.245770 8.555161 7.777036 6.541185 45 H 5.419219 6.517935 6.812316 6.091340 4.901688 46 H 6.433292 7.420275 7.299573 6.144498 4.914659 47 H 6.774069 7.930399 8.086414 7.124038 5.812597 48 H 7.826017 8.928282 8.927708 7.816110 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617307 5.600725 6.418575 7.181762 7.195443 33 H 3.147790 3.670846 4.079443 4.070102 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294822 8.306287 9.593963 10.024510 9.210500 37 H 8.335459 9.140070 10.509860 11.159181 10.518677 38 H 10.049659 10.625012 12.010134 12.843345 12.381206 39 H 8.134279 8.165558 9.447867 10.583826 10.567438 40 H 5.881508 6.107381 7.446209 8.457419 8.301884 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438118 5.221129 47 H 4.004046 4.723084 5.635246 5.956359 5.402244 48 H 2.662851 3.187453 3.923817 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462580 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025317 4.971969 0.000000 35 H 2.829409 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751251 8.539571 5.213682 5.205116 37 H 9.141893 8.402524 9.278334 5.631257 6.814860 38 H 11.035682 9.148336 10.905953 7.020149 8.938928 39 H 9.429384 7.385300 9.487254 5.010294 8.078606 40 H 7.113882 6.458825 7.565523 2.740249 5.624276 41 H 3.368889 5.262719 4.234599 3.170632 4.520337 42 H 3.389604 7.961744 4.837078 6.929716 6.060440 43 H 2.135748 7.984876 4.096722 6.552637 4.572602 44 H 2.806359 5.153964 2.677120 3.641733 2.557114 45 H 4.104364 4.598884 3.786520 2.554962 3.024762 46 H 4.246115 7.405612 6.244754 2.639681 3.062176 47 H 4.424437 8.587075 6.821999 3.871225 2.512315 48 H 3.062604 7.870490 5.725150 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305498 0.000000 38 H 4.707971 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763416 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801805 10.083000 7.316524 5.416470 42 H 11.087516 12.242312 13.914892 11.559065 9.476013 43 H 9.723336 11.167032 13.133727 11.532221 9.223545 44 H 6.023968 7.103688 9.055112 8.290425 6.096608 45 H 4.826019 5.525787 7.338626 6.660716 4.587148 46 H 5.803190 6.868353 8.444974 6.372306 4.036957 47 H 5.371120 6.958261 8.858592 7.544005 5.157524 48 H 6.700442 8.105765 9.917402 8.081597 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529318 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490533 6.393295 6.056413 4.762141 4.403923 47 H 4.891527 6.870338 5.982151 4.904012 4.822616 48 H 3.550592 5.129147 4.542114 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613154495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000021 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2813 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000070 0.000000539 0.000000261 2 9 0.000000370 0.000001030 0.000000603 3 9 -0.000000270 0.000000481 -0.000000075 4 8 -0.000000110 -0.000000010 -0.000000078 5 7 0.000000743 -0.000000182 0.000000491 6 7 0.000000412 -0.000000366 0.000000130 7 7 0.000001112 -0.000000295 0.000000420 8 7 -0.000000034 -0.000000058 -0.000000036 9 7 -0.000000390 -0.000002066 -0.000001059 10 6 0.000000829 -0.000000818 0.000000469 11 6 0.000000526 -0.000000286 0.000000672 12 6 0.000000565 0.000000292 0.000000370 13 6 0.000000073 0.000000388 0.000000132 14 6 -0.000000130 0.000000545 0.000000069 15 6 -0.000000558 0.000000814 -0.000000104 16 6 -0.000000377 0.000000521 -0.000000036 17 6 0.000000016 0.000000137 -0.000000027 18 6 -0.000000174 -0.000000189 0.000000054 19 6 -0.000000364 -0.000001707 -0.000000915 20 6 -0.000000184 -0.000000556 -0.000000333 21 6 -0.000000123 -0.000000686 -0.000000587 22 6 -0.000000436 -0.000001015 -0.000000498 23 6 -0.000000216 -0.000001383 -0.000000686 24 6 -0.000000395 -0.000001076 -0.000000973 25 6 -0.000000602 -0.000000614 -0.000000540 26 6 0.000000030 0.000000564 0.000000131 27 6 -0.000000215 0.000000433 0.000000139 28 6 -0.000000151 0.000000624 0.000000165 29 6 -0.000000007 0.000000988 0.000000314 30 6 0.000000071 0.000001130 0.000000631 31 6 0.000000168 0.000000885 0.000000507 32 1 0.000000907 -0.000000995 0.000000262 33 1 0.000000840 0.000000271 0.000000669 34 1 -0.000000152 -0.000000117 -0.000000135 35 1 0.000000001 0.000000872 0.000000329 36 1 -0.000000019 0.000000122 -0.000000045 37 1 0.000000085 -0.000000655 -0.000000193 38 1 -0.000000084 -0.000001302 -0.000000484 39 1 -0.000000511 -0.000001267 -0.000000916 40 1 -0.000000419 -0.000000583 -0.000000532 41 1 -0.000000268 0.000000168 -0.000000133 42 1 -0.000000037 0.000001149 0.000000380 43 1 0.000000245 0.000001402 0.000000700 44 1 0.000000576 0.000000401 0.000000626 45 1 0.000000450 0.000000012 0.000000309 46 1 -0.000000649 0.000000531 -0.000000286 47 1 -0.000000658 0.000000964 -0.000000123 48 1 -0.000000554 0.000000960 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000067 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= 3.00D-11 DEPred=-8.67D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-8.29982682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -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 0.000288 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.613442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976550 6.695308 2 9 0 -1.994934 10.815070 2.800229 3 9 0 2.386813 9.360392 -0.036213 4 8 0 1.081047 8.426432 4.479427 5 7 0 1.111869 11.203952 5.090587 6 7 0 2.122269 10.931487 5.941123 7 7 0 2.691594 12.622661 4.552990 8 7 0 -0.489686 7.380887 6.490444 9 7 0 3.765487 4.212478 11.970506 10 6 0 3.042675 11.807017 5.579364 11 6 0 1.468327 12.209207 4.271943 12 6 0 -0.110362 10.433917 5.116124 13 6 0 -0.055275 9.193684 4.184159 14 6 0 -1.352878 8.342787 4.378981 15 6 0 -1.366044 7.118868 3.456114 16 6 0 -1.475982 7.894160 5.808425 17 6 0 -2.183963 7.277342 8.050468 18 6 0 -0.864676 7.031825 7.769174 19 6 0 2.980420 4.692552 11.260195 20 6 0 0.122897 6.437264 8.679398 21 6 0 -0.115394 6.360345 10.059259 22 6 0 0.815449 5.786720 10.908713 23 6 0 2.015190 5.282251 10.387342 24 6 0 2.268737 5.360326 9.011665 25 6 0 1.328113 5.933313 8.170925 26 6 0 0.068877 9.646685 2.734783 27 6 0 1.185273 9.289553 1.978179 28 6 0 1.299762 9.720082 0.665683 29 6 0 0.335896 10.505869 0.054365 30 6 0 -0.782589 10.869135 0.796868 31 6 0 -0.895175 10.438615 2.108432 32 1 0 3.999950 11.861937 6.080473 33 1 0 0.813932 12.605630 3.508052 34 1 0 0.898235 7.980070 5.329393 35 1 0 -2.211526 8.977207 4.142408 36 1 0 -2.733962 7.069971 8.957254 37 1 0 -1.029305 6.767000 10.479593 38 1 0 0.623715 5.734179 11.974956 39 1 0 3.197160 4.969745 8.608955 40 1 0 1.519000 5.987469 7.105002 41 1 0 1.958252 8.675595 2.423275 42 1 0 0.459436 10.823622 -0.974783 43 1 0 -1.569424 11.481994 0.371144 44 1 0 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6.333740 9.519742 4.973231 5.919601 18 C 2.540648 6.346719 8.770317 4.068562 5.337435 19 C 8.183198 11.567644 12.237235 7.970463 9.162635 20 C 3.979691 7.629877 9.467410 4.744955 6.048053 21 C 4.695274 8.721855 10.824965 6.069160 7.046588 22 C 6.069270 9.946360 11.620315 6.955167 7.955179 23 C 6.759254 10.210654 11.199099 6.757363 7.996133 24 C 6.292595 9.301347 9.893359 5.599357 7.131701 25 C 4.977816 7.982391 8.956720 4.461372 6.108591 26 C 5.260835 2.372492 3.623977 2.357390 3.010436 27 C 6.418393 3.621696 2.346591 2.648034 3.654777 28 C 7.588154 4.075574 1.343024 4.033114 4.670861 29 C 7.835311 3.614989 2.350868 4.945754 5.143247 30 C 6.922377 2.342254 3.607692 4.795954 4.705007 31 C 5.602074 1.352690 4.066142 3.684556 3.675217 32 H 7.998600 6.913361 6.802484 4.783936 3.123112 33 H 6.772254 3.405414 5.056415 4.298909 2.134920 34 H 4.097114 4.775387 5.736800 0.977293 3.239766 35 H 2.843511 2.286066 6.225145 3.355290 4.111252 36 H 2.447739 7.244369 10.599566 6.036987 6.843342 37 H 4.419134 8.734526 11.356835 6.573377 7.301545 38 H 6.765951 10.809644 12.669890 7.977490 8.806319 39 H 7.118201 9.739967 9.730024 5.786158 7.456051 40 H 4.921984 7.361014 7.945229 3.610261 5.606721 41 H 6.555323 4.510779 2.588763 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112203 43 H 7.364060 2.554662 4.507654 5.765366 5.435051 44 H 4.146957 2.310669 6.149662 3.359328 2.072149 45 H 3.494191 3.840466 6.765644 2.719344 2.043444 46 H 4.204444 4.648764 5.471435 2.622217 5.176636 47 H 3.462229 4.386562 6.570008 3.939971 5.954552 48 H 4.608818 3.468105 4.877588 3.358019 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441939 6.430433 0.000000 9 N 9.175985 11.265166 7.627345 0.000000 10 C 1.320821 1.357194 5.735701 9.952195 0.000000 11 C 2.201448 1.321481 5.662883 11.335453 2.085588 12 C 2.431633 3.599816 3.369516 10.035490 3.470106 13 C 3.293718 4.408992 2.965450 10.001891 4.286420 14 C 4.606332 5.891125 2.475607 10.044320 5.723870 15 C 5.734079 6.925266 3.169197 10.357345 6.776705 16 C 4.710666 6.426782 1.304369 8.888139 5.981737 17 C 6.028743 8.035909 2.305422 7.756032 7.344525 18 C 5.241276 7.365347 1.377538 6.858448 6.547145 19 C 8.243376 10.390219 6.482230 1.162473 9.104467 20 C 5.629714 7.866676 2.461138 5.389761 6.853434 21 C 6.546870 8.798567 3.730689 4.829849 7.727165 22 C 7.270031 9.520779 4.875023 3.508328 8.343049 23 C 7.189867 9.401000 5.085714 2.591209 8.169758 24 C 6.362979 8.532297 4.248308 3.508925 7.344351 25 C 5.530320 7.726313 2.867731 4.831033 6.645021 26 C 4.018426 4.363594 4.421631 11.335524 4.647811 27 C 4.390766 4.473060 5.177744 11.501339 4.770335 28 C 5.474877 5.047110 6.527005 12.814543 5.615808 29 C 6.166539 5.501614 7.202098 13.905513 6.288501 30 C 5.908083 5.408628 6.683597 13.778471 6.195525 31 C 4.902797 4.859098 5.358745 12.559740 5.424625 32 H 2.100201 2.150279 6.356471 9.657209 1.081898 33 H 3.230222 2.148906 6.155650 12.278836 3.145697 34 H 3.253203 5.037121 1.906145 8.155996 4.393931 35 H 5.082948 6.123602 3.320578 10.941044 6.138346 36 H 6.898647 8.925613 3.349417 7.712833 8.198736 37 H 6.919037 9.124608 4.072021 5.633687 8.123733 38 H 8.103383 10.335032 5.833626 3.490892 9.145180 39 H 6.619296 8.676035 4.888203 3.492346 7.480012 40 H 5.114866 7.205103 2.520737 5.645390 6.206149 41 H 4.182249 4.544537 4.920420 10.692761 4.576317 42 H 7.113818 6.226985 8.275438 14.906969 7.113159 43 H 6.704948 6.078259 7.445183 14.691914 6.964385 44 H 3.259526 3.955650 4.080149 10.965269 4.116267 45 H 2.520529 4.186045 2.760346 9.209027 3.749199 46 H 5.634724 6.959085 2.985596 9.629336 6.662567 47 H 6.634064 7.914746 3.468625 10.539993 7.738550 48 H 6.076991 6.932213 4.175834 11.318497 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379712 1.552343 0.000000 14 C 4.787469 2.541662 1.563891 0.000000 15 C 5.883094 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965563 2.519010 1.503241 2.479220 17 C 7.206926 4.782694 4.811655 3.912249 4.669282 18 C 6.669244 4.379714 4.263929 3.667475 4.342975 19 C 10.374112 8.959119 8.918851 8.913630 9.256481 20 C 7.385877 5.359530 5.276056 4.929758 5.473958 21 C 8.379164 6.405356 6.522899 6.142231 6.763209 22 C 9.258581 7.483826 7.588491 7.339791 7.878754 23 C 9.256343 7.670943 7.620079 7.537318 7.927662 24 C 8.367365 6.824710 6.587904 6.593401 6.867914 25 C 7.389762 5.626407 5.332737 5.231837 5.558189 26 C 3.299673 2.514487 1.523586 2.534743 2.994858 27 C 3.723688 3.582588 2.532686 3.619727 3.661337 28 C 4.385119 4.722757 3.806953 4.766762 4.653960 29 C 4.687401 5.081902 4.350867 5.121834 5.093160 30 C 4.351846 4.392866 3.848358 4.420316 4.634276 31 C 3.660864 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211567 6.628141 7.627441 33 H 1.081163 2.855968 3.585250 4.860598 5.904198 34 H 4.396454 2.661600 1.921874 2.470295 3.062320 35 H 4.899381 2.735876 2.167493 1.093495 2.153895 36 H 8.125462 5.740530 5.870941 4.948539 5.668874 37 H 8.625005 6.561824 6.816892 6.309142 7.040345 38 H 10.098306 8.346855 8.551358 8.271070 8.857041 39 H 8.614427 7.279886 6.928117 7.069154 7.210640 40 H 6.836580 5.136278 4.614052 4.607212 4.787267 41 H 4.017962 3.823911 2.724595 3.859939 3.813279 42 H 5.519587 6.129901 5.434732 6.172666 6.057263 43 H 4.997300 5.073673 4.697669 5.095514 5.347455 44 H 2.719170 1.091206 2.188448 2.810283 4.221223 45 H 3.299679 1.091393 2.176355 2.732478 4.175698 46 H 6.068383 4.220114 2.782949 2.168384 1.092501 47 H 6.834455 4.707091 3.511156 2.170166 1.092915 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227522 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468778 4.227289 0.000000 21 C 4.719467 3.025739 2.501359 3.715891 1.402396 22 C 5.975358 4.403179 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451184 2.423804 25 C 4.158037 3.762392 2.485247 3.716611 1.401804 26 C 3.860727 6.240639 5.749270 10.281204 6.755867 27 C 4.868284 7.230037 6.544864 10.512411 7.360063 28 C 6.122626 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983916 8.545679 12.898015 9.538874 30 C 5.869154 8.214593 7.958940 12.719733 9.088215 31 C 4.527862 6.852913 6.606901 11.480080 7.760469 32 H 6.767799 7.946079 7.060190 8.903316 7.156328 33 H 5.721309 7.616533 7.214027 11.287435 8.078929 34 H 2.423585 4.171094 3.155876 7.093495 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825952 2.737577 2.728297 4.581547 2.162637 38 H 6.862970 5.066163 4.646267 2.673935 3.406737 39 H 6.183318 5.881614 4.632053 2.674488 3.407296 40 H 3.779749 4.033560 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746825 6.893310 42 H 7.638030 10.050812 9.622254 13.915461 10.609270 43 H 6.515007 8.776604 8.662074 13.615029 9.866120 44 H 3.376885 5.133321 5.001526 9.872623 6.121884 45 H 2.554100 3.920887 3.531993 8.118965 4.475606 46 H 2.763861 4.791775 4.182565 8.565568 5.078200 47 H 2.689351 4.480400 4.393027 9.430164 5.579015 48 H 3.434340 5.703702 5.399249 10.233845 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030064 9.070272 9.022088 7.912743 6.702719 27 C 8.693437 9.600055 9.352072 8.129123 7.045201 28 C 10.076197 10.982967 10.710594 9.465822 8.406490 29 C 10.839139 11.845557 11.699428 10.509315 9.368634 30 C 10.323091 11.429526 11.446310 10.350867 9.121081 31 C 8.969726 10.100065 10.178343 9.135315 7.873663 32 H 7.939415 8.388159 8.110528 7.338932 6.830614 33 H 9.098656 10.063167 10.119265 9.214154 8.156383 34 H 5.101233 5.995536 5.840262 4.722336 3.528217 35 H 6.800798 8.069985 8.397441 7.540838 6.166302 36 H 2.928290 4.248911 5.272147 5.287045 4.290776 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244309 9.036275 8.657042 7.382025 6.399427 42 H 11.916432 12.911801 12.736759 11.526071 10.407387 43 H 11.054639 12.213277 12.313021 11.263432 10.001008 44 H 7.088728 8.245814 8.555167 7.777004 6.541151 45 H 5.419274 6.517980 6.812322 6.091304 4.901646 46 H 6.433283 7.420269 7.299581 6.144518 4.914681 47 H 6.774044 7.930380 8.086416 7.124061 5.812622 48 H 7.826012 8.928279 8.927715 7.816123 6.534656 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617323 5.600748 6.418606 7.181796 7.195472 33 H 3.147762 3.670799 4.079397 4.070070 3.593718 34 H 3.193343 3.609400 4.993902 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210505 37 H 8.335506 9.140113 10.509903 11.159225 10.518723 38 H 10.049694 10.625045 12.010167 12.843378 12.381241 39 H 8.134237 8.165514 9.447824 10.583785 10.567398 40 H 5.881457 6.107327 7.446159 8.457373 8.301839 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321362 3.651471 4.732550 5.438109 5.221121 47 H 4.004044 4.723081 5.635241 5.956356 5.402241 48 H 2.662849 3.187451 3.923813 4.232233 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462601 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025301 4.971941 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850813 8.751250 8.539606 5.213685 5.205115 37 H 9.141941 8.402622 9.278443 5.631297 6.814878 38 H 11.035717 9.148405 10.906030 7.020178 8.938939 39 H 9.429345 7.385121 9.487135 5.010253 8.078593 40 H 7.113835 6.458649 7.565396 2.740181 5.624261 41 H 3.368889 5.262738 4.234547 3.170633 4.520336 42 H 3.389604 7.961782 4.837047 6.929716 6.060440 43 H 2.135748 7.984906 4.096723 6.552637 4.572602 44 H 2.806356 5.153963 2.677135 3.641733 2.557118 45 H 4.104362 4.598878 3.786527 2.554962 3.024755 46 H 4.246109 7.405607 6.244725 2.639686 3.062175 47 H 4.424435 8.587070 6.821988 3.871227 2.512317 48 H 3.062600 7.870498 5.725129 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707957 2.456686 0.000000 39 H 6.301624 4.959074 4.305455 0.000000 40 H 4.763437 4.299929 4.958038 2.472621 0.000000 41 H 8.202913 8.801846 10.083032 7.316478 5.416413 42 H 11.087517 12.242355 13.914926 11.559024 9.475968 43 H 9.723342 11.167078 13.133762 11.532183 9.223503 44 H 6.023997 7.103780 9.055178 8.290365 6.096536 45 H 4.826041 5.525882 7.338693 6.660652 4.587064 46 H 5.803181 6.868336 8.444962 6.372336 4.036997 47 H 5.371101 6.958220 8.858562 7.544044 5.157575 48 H 6.700431 8.105756 9.917396 8.081616 5.697167 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985940 4.529315 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490525 6.393286 6.056406 4.762143 4.403924 47 H 4.891523 6.870333 5.982149 4.904018 4.822614 48 H 3.550592 5.129141 4.542108 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615895770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000045 -0.000011 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 0.000000641 0.000000136 2 9 0.000000241 0.000001100 0.000000668 3 9 -0.000000346 0.000000520 -0.000000014 4 8 -0.000000169 0.000000009 -0.000000093 5 7 0.000000577 -0.000000035 0.000000381 6 7 0.000000798 -0.000000643 0.000000235 7 7 0.000000767 -0.000000412 0.000000590 8 7 -0.000000419 0.000000115 -0.000000217 9 7 -0.000000517 -0.000001971 -0.000001164 10 6 0.000000819 -0.000000668 0.000000374 11 6 0.000000957 0.000000020 0.000000502 12 6 0.000000336 0.000000094 0.000000463 13 6 0.000000040 0.000000272 0.000000155 14 6 -0.000000165 0.000000755 0.000000178 15 6 -0.000000472 0.000000709 -0.000000102 16 6 0.000000301 0.000000189 0.000000114 17 6 -0.000000111 0.000000127 0.000000060 18 6 -0.000000128 -0.000000084 -0.000000353 19 6 -0.000000316 -0.000001796 -0.000000882 20 6 -0.000000215 -0.000000539 -0.000000264 21 6 -0.000000091 -0.000000750 -0.000000280 22 6 -0.000000001 -0.000001151 -0.000000560 23 6 -0.000000481 -0.000001212 -0.000000792 24 6 -0.000000478 -0.000001154 -0.000000717 25 6 -0.000000242 -0.000000831 -0.000000566 26 6 0.000000002 0.000000573 0.000000318 27 6 -0.000000112 0.000000443 0.000000005 28 6 -0.000000119 0.000000601 0.000000149 29 6 -0.000000063 0.000001012 0.000000384 30 6 0.000000185 0.000001129 0.000000418 31 6 0.000000221 0.000000879 0.000000473 32 1 0.000000856 -0.000001002 0.000000255 33 1 0.000000796 0.000000209 0.000000711 34 1 -0.000000130 -0.000000098 -0.000000196 35 1 -0.000000038 0.000000835 0.000000317 36 1 -0.000000000 0.000000112 0.000000080 37 1 0.000000020 -0.000000516 -0.000000193 38 1 -0.000000044 -0.000001237 -0.000000555 39 1 -0.000000607 -0.000001289 -0.000000892 40 1 -0.000000516 -0.000000589 -0.000000596 41 1 -0.000000213 0.000000145 -0.000000136 42 1 -0.000000035 0.000001133 0.000000426 43 1 0.000000251 0.000001387 0.000000736 44 1 0.000000560 0.000000441 0.000000517 45 1 0.000000443 0.000000030 0.000000376 46 1 -0.000000704 0.000000536 -0.000000302 47 1 -0.000000684 0.000000971 -0.000000116 48 1 -0.000000557 0.000000993 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000596 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 0.000000057 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 4.55D-12 DEPred=-3.61D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.83215668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-03 Quartic linear search produced a step of -0.55769. Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 -0.00000 0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 -0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 -0.00000 0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 -0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 -0.00000 0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 -0.00000 0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 -0.00000 0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 0.00000 -0.00000 2.84071 R25 2.06641 0.00000 -0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 0.00000 2.77559 R32 2.69992 0.00000 -0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63809 0.00000 -0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 -0.00000 0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 -0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 -0.00000 0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 -0.00000 0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 0.00000 2.01002 A10 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 -0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 -0.00000 0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 -0.00000 0.00000 -0.00000 1.90759 A25 1.91396 0.00000 -0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90311 -0.00000 -0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 -0.00000 0.00000 1.92397 A34 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 -0.00000 0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 0.00000 1.88955 A39 1.98254 0.00000 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2.09374 A58 2.09510 -0.00000 -0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A60 2.08975 0.00000 -0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 -0.00000 0.00000 -0.00000 2.10857 A64 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 0.00000 2.09169 A66 2.10018 -0.00000 -0.00000 0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 0.00000 2.14030 A68 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 -0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 -0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 0.00000 2.13700 A75 2.06233 0.00000 -0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 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0.00485 D101 -3.12673 0.00000 0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D123 -0.00395 -0.00000 -0.00000 0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.625097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976547 6.695304 2 9 0 -1.994932 10.815066 2.800229 3 9 0 2.386823 9.360404 -0.036207 4 8 0 1.081050 8.426430 4.479427 5 7 0 1.111861 11.203955 5.090588 6 7 0 2.122272 10.931486 5.941111 7 7 0 2.691568 12.622686 4.552998 8 7 0 -0.489685 7.380879 6.490440 9 7 0 3.765480 4.212469 11.970507 10 6 0 3.042666 11.807030 5.579356 11 6 0 1.468303 12.209225 4.271955 12 6 0 -0.110364 10.433911 5.116126 13 6 0 -0.055273 9.193680 4.184159 14 6 0 -1.352875 8.342781 4.378977 15 6 0 -1.366036 7.118862 3.456110 16 6 0 -1.475980 7.894153 5.808421 17 6 0 -2.183960 7.277341 8.050466 18 6 0 -0.864674 7.031822 7.769171 19 6 0 2.980415 4.692545 11.260195 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115374 6.360387 10.059263 22 6 0 0.815468 5.786761 10.908719 23 6 0 2.015187 5.282246 10.387342 24 6 0 2.268716 5.360278 9.011659 25 6 0 1.328093 5.933267 8.170918 26 6 0 0.068881 9.646685 2.734785 27 6 0 1.185279 9.289558 1.978182 28 6 0 1.299770 9.720090 0.665688 29 6 0 0.335903 10.505875 0.054369 30 6 0 -0.782585 10.869138 0.796871 31 6 0 -0.895172 10.438614 2.108433 32 1 0 3.999945 11.861952 6.080458 33 1 0 0.813898 12.605653 3.508076 34 1 0 0.898238 7.980065 5.329392 35 1 0 -2.211524 8.977198 4.142403 36 1 0 -2.733959 7.069970 8.957253 37 1 0 -1.029267 6.767079 10.479599 38 1 0 0.623750 5.734254 11.974966 39 1 0 3.197121 4.969661 8.608945 40 1 0 1.518964 5.987391 7.104991 41 1 0 1.958259 8.675600 2.423278 42 1 0 0.459444 10.823631 -0.974778 43 1 0 -1.569420 11.481995 0.371146 44 1 0 -0.941491 11.084450 4.839073 45 1 0 -0.251445 10.109599 6.148627 46 1 0 -0.485085 6.498890 3.638101 47 1 0 -2.260442 6.516995 3.635710 48 1 0 -1.365584 7.427195 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916180 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441311 3.879323 5.595376 2.844137 0.000000 6 N 5.930897 5.179774 6.186002 3.081553 1.348539 7 N 7.626729 5.320054 5.638808 4.495303 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374980 9 N 9.342829 12.683479 13.136328 9.004439 10.161489 10 C 7.211364 5.838231 6.160411 4.060325 2.081009 11 C 6.590735 4.012936 5.245924 3.808222 1.344537 12 C 4.083924 3.010026 5.825367 2.419677 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842868 15 C 3.712551 3.806260 5.595063 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262277 17 C 1.713058 6.333737 9.519743 4.973230 5.919597 18 C 2.540648 6.346716 8.770317 4.068561 5.337434 19 C 8.183197 11.567643 12.237237 7.970464 9.162642 20 C 3.979691 7.629875 9.467411 4.744954 6.048055 21 C 4.695275 8.721839 10.824953 6.069146 7.046559 22 C 6.069271 9.946346 11.620305 6.955155 7.955155 23 C 6.759253 10.210653 11.199101 6.757363 7.996139 24 C 6.292593 9.301358 9.893373 5.599372 7.131737 25 C 4.977814 7.982403 8.956734 4.461390 6.108629 26 C 5.260833 2.372492 3.623977 2.357390 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670857 29 C 7.835309 3.614989 2.350868 4.945754 5.143241 30 C 6.922375 2.342254 3.607692 4.795954 4.705001 31 C 5.602072 1.352690 4.066142 3.684555 3.675211 32 H 7.998604 6.913351 6.802462 4.783938 3.123112 33 H 6.772238 3.405404 5.056449 4.298930 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239773 35 H 2.843511 2.286067 6.225144 3.355290 4.111252 36 H 2.447740 7.244366 10.599567 6.036986 6.843337 37 H 4.419136 8.734497 11.356813 6.573351 7.301489 38 H 6.765953 10.809623 12.669873 7.977471 8.806279 39 H 7.118198 9.739988 9.730050 5.786184 7.456110 40 H 4.921979 7.361039 7.945257 3.610300 5.606790 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112197 43 H 7.364057 2.554662 4.507654 5.765366 5.435044 44 H 4.146944 2.310669 6.149664 3.359328 2.072148 45 H 3.494186 3.840468 6.765643 2.719343 2.043445 46 H 4.204447 4.648767 5.471440 2.622216 5.176639 47 H 3.462236 4.386563 6.570009 3.939971 5.954553 48 H 4.608822 3.468108 4.877588 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430443 0.000000 9 N 9.175998 11.265189 7.627345 0.000000 10 C 1.320821 1.357195 5.735712 9.952217 0.000000 11 C 2.201448 1.321481 5.662890 11.335468 2.085588 12 C 2.431634 3.599816 3.369514 10.035490 3.470106 13 C 3.293713 4.408998 2.965450 10.001892 4.286420 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734076 6.925272 3.169196 10.357342 6.776706 16 C 4.710671 6.426786 1.304369 8.888139 5.981743 17 C 6.028747 8.035906 2.305422 7.756030 7.344528 18 C 5.241282 7.365351 1.377538 6.858448 6.547153 19 C 8.243389 10.390239 6.482230 1.162473 9.104488 20 C 5.629721 7.866684 2.461138 5.389761 6.853445 21 C 6.546845 8.798538 3.730685 4.829849 7.727140 22 C 7.270011 9.520758 4.875020 3.508328 8.343031 23 C 7.189878 9.401017 5.085714 2.591209 8.169776 24 C 6.363024 8.532353 4.248311 3.508925 7.344407 25 C 5.530367 7.726367 2.867735 4.831033 6.645077 26 C 4.018415 4.363596 4.421631 11.335525 4.647803 27 C 4.390750 4.473067 5.177744 11.501340 4.770325 28 C 5.474859 5.047113 6.527005 12.814545 5.615795 29 C 6.166522 5.501610 7.202098 13.905514 6.288486 30 C 5.908069 5.408619 6.683597 13.778472 6.195511 31 C 4.902786 4.859092 5.358745 12.559740 5.424614 32 H 2.100201 2.150279 6.356483 9.657238 1.081898 33 H 3.230222 2.148906 6.155655 12.278849 3.145697 34 H 3.253205 5.037137 1.906145 8.155996 4.393940 35 H 5.082950 6.123601 3.320578 10.941044 6.138346 36 H 6.898651 8.925607 3.349417 7.712829 8.198738 37 H 6.918985 9.124547 4.072013 5.633688 8.123677 38 H 8.103345 10.334989 5.833621 3.490891 9.145140 39 H 6.619366 8.676122 4.888208 3.492345 7.480099 40 H 5.114947 7.205194 2.520745 5.645390 6.206241 41 H 4.182233 4.544551 4.920421 10.692763 4.576311 42 H 7.113800 6.226980 8.275438 14.906970 7.113142 43 H 6.704935 6.078246 7.445182 14.691914 6.964369 44 H 3.259529 3.955646 4.080144 10.965266 4.116266 45 H 2.520534 4.186045 2.760345 9.209024 3.749201 46 H 5.634721 6.959098 2.985593 9.629332 6.662571 47 H 6.634063 7.914752 3.468625 10.539992 7.738552 48 H 6.076983 6.932217 4.175832 11.318494 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379720 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206918 4.782686 4.811652 3.912250 4.669286 18 C 6.669244 4.379708 4.263927 3.667474 4.342976 19 C 10.374125 8.959117 8.918851 8.913629 9.256479 20 C 7.385880 5.359526 5.276054 4.929758 5.473959 21 C 8.379133 6.405328 6.522883 6.142226 6.763214 22 C 9.258557 7.483802 7.588477 7.339787 7.878758 23 C 9.256353 7.670941 7.620078 7.537317 7.927660 24 C 8.367409 6.824731 6.587917 6.593404 6.867908 25 C 7.389806 5.626430 5.332752 5.231841 5.558181 26 C 3.299680 2.514486 1.523586 2.534743 2.994860 27 C 3.723701 3.582587 2.532686 3.619728 3.661339 28 C 4.385130 4.722756 3.806953 4.766762 4.653962 29 C 4.687405 5.081902 4.350867 5.121835 5.093162 30 C 4.351843 4.392866 3.848358 4.420316 4.634278 31 C 3.660861 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628143 7.627441 33 H 1.081163 2.855967 3.585262 4.860602 5.904209 34 H 4.396469 2.661601 1.921875 2.470295 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125452 5.740522 5.870939 4.948540 5.668878 37 H 8.624944 6.561774 6.816863 6.309132 7.040353 38 H 10.098263 8.346819 8.551337 8.271064 8.857048 39 H 8.614499 7.279923 6.928141 7.069160 7.210629 40 H 6.836658 5.136325 4.614084 4.607220 4.787252 41 H 4.017981 3.823911 2.724596 3.859940 3.813281 42 H 5.519590 6.129901 5.434732 6.172667 6.057265 43 H 4.997293 5.073673 4.697669 5.095514 5.347457 44 H 2.719164 1.091206 2.188448 2.810280 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068396 4.220114 2.782950 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862929 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281204 6.755866 27 C 4.868284 7.230037 6.544863 10.512412 7.360063 28 C 6.122626 8.522814 7.897536 11.846703 8.739652 29 C 6.573670 8.983915 8.545678 12.898015 9.538873 30 C 5.869154 8.214591 7.958939 12.719733 9.088214 31 C 4.527862 6.852910 6.606899 11.480080 7.760467 32 H 6.767806 7.946086 7.060201 8.903343 7.156344 33 H 5.721308 7.616520 7.214023 11.287446 8.078929 34 H 2.423585 4.171093 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825946 2.737585 2.728296 4.581548 2.162636 38 H 6.862966 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881609 4.632052 2.674487 3.407296 40 H 3.779752 4.033553 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893310 42 H 7.638030 10.050811 9.622253 13.915462 10.609269 43 H 6.515006 8.776601 8.662071 13.615029 9.866119 44 H 3.376879 5.133308 5.001517 9.872619 6.121876 45 H 2.554100 3.920879 3.531986 8.118961 4.475599 46 H 2.763860 4.791778 4.182565 8.565565 5.078199 47 H 2.689353 4.480407 4.393030 9.430163 5.579018 48 H 3.434340 5.703706 5.399250 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030049 9.070259 9.022087 7.912756 6.702734 27 C 8.693423 9.600043 9.352072 8.129137 7.045216 28 C 10.076184 10.982955 10.710595 9.465836 8.406504 29 C 10.839125 11.845545 11.699429 10.509328 9.368648 30 C 10.323076 11.429514 11.446310 10.350880 9.121094 31 C 8.969711 10.100052 10.178342 9.135327 7.873677 32 H 7.939393 8.388144 8.110552 7.338996 6.830676 33 H 9.098623 10.063141 10.119273 9.214194 8.156423 34 H 5.101220 5.995525 5.840262 4.722349 3.528234 35 H 6.800792 8.069981 8.397441 7.540842 6.166307 36 H 2.928297 4.248915 5.272143 5.287037 4.290767 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244297 9.036264 8.657044 7.382039 6.399443 42 H 11.916418 12.911790 12.736760 11.526084 10.407400 43 H 11.054624 12.213264 12.313020 11.263444 10.001020 44 H 7.088696 8.245787 8.555162 7.777020 6.541169 45 H 5.419241 6.517953 6.812317 6.091323 4.901668 46 H 6.433288 7.420273 7.299578 6.144509 4.914670 47 H 6.774059 7.930392 8.086417 7.124050 5.812610 48 H 7.826015 8.928281 8.927712 7.816117 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617313 5.600734 6.418587 7.181775 7.195454 33 H 3.147780 3.670828 4.079426 4.070090 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335479 9.140088 10.509879 11.159199 10.518696 38 H 10.049674 10.625027 12.010149 12.843359 12.381220 39 H 8.134261 8.165539 9.447849 10.583809 10.567421 40 H 5.881486 6.107358 7.446188 8.457400 8.301865 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321366 3.651476 4.732555 5.438114 5.221126 47 H 4.004045 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187451 3.923814 4.232235 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462588 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025309 4.971958 0.000000 35 H 2.829408 7.117599 4.766679 3.474743 0.000000 36 H 7.850810 8.751257 8.539590 5.213684 5.205116 37 H 9.141913 8.402568 9.278380 5.631274 6.814867 38 H 11.035696 9.148367 10.905985 7.020162 8.938932 39 H 9.429367 7.385219 9.487202 5.010276 8.078601 40 H 7.113862 6.458747 7.565468 2.740220 5.624270 41 H 3.368889 5.262726 4.234579 3.170632 4.520336 42 H 3.389604 7.961759 4.837067 6.929716 6.060440 43 H 2.135748 7.984888 4.096723 6.552637 4.572601 44 H 2.806358 5.153964 2.677126 3.641733 2.557116 45 H 4.104363 4.598881 3.786522 2.554962 3.024760 46 H 4.246113 7.405609 6.244743 2.639684 3.062175 47 H 4.424436 8.587072 6.821995 3.871227 2.512315 48 H 3.062602 7.870492 5.725142 3.737172 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305484 0.000000 38 H 4.707966 2.456688 0.000000 39 H 6.301613 4.959074 4.305455 0.000000 40 H 4.763424 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801822 10.083014 7.316505 5.416446 42 H 11.087517 12.242330 13.914907 11.559048 9.475994 43 H 9.723340 11.167050 13.133741 11.532204 9.223527 44 H 6.023984 7.103726 9.055139 8.290397 6.096576 45 H 4.826033 5.525827 7.338654 6.660686 4.587110 46 H 5.803184 6.868345 8.444970 6.372322 4.036976 47 H 5.371109 6.958244 8.858580 7.544025 5.157548 48 H 6.700435 8.105761 9.917400 8.081607 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772407 0.000000 46 H 3.490529 6.393291 6.056410 4.762142 4.403924 47 H 4.891524 6.870335 5.982150 4.904014 4.822615 48 H 3.550590 5.129143 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613967497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-54441.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000028 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000585 0.000000207 2 9 0.000000306 0.000001059 0.000000639 3 9 -0.000000309 0.000000500 -0.000000041 4 8 -0.000000112 -0.000000015 -0.000000090 5 7 0.000000663 -0.000000173 0.000000496 6 7 0.000000563 -0.000000458 0.000000198 7 7 0.000001017 -0.000000379 0.000000534 8 7 -0.000000274 0.000000036 -0.000000175 9 7 -0.000000459 -0.000002015 -0.000001118 10 6 0.000000811 -0.000000713 0.000000375 11 6 0.000000727 -0.000000128 0.000000573 12 6 0.000000459 0.000000196 0.000000402 13 6 0.000000016 0.000000329 0.000000151 14 6 -0.000000144 0.000000637 0.000000126 15 6 -0.000000529 0.000000767 -0.000000097 16 6 0.000000050 0.000000311 0.000000111 17 6 -0.000000084 0.000000155 0.000000046 18 6 -0.000000126 -0.000000103 -0.000000257 19 6 -0.000000424 -0.000001694 -0.000000968 20 6 -0.000000203 -0.000000542 -0.000000340 21 6 -0.000000115 -0.000000760 -0.000000340 22 6 -0.000000128 -0.000001130 -0.000000554 23 6 -0.000000318 -0.000001317 -0.000000735 24 6 -0.000000447 -0.000001118 -0.000000723 25 6 -0.000000352 -0.000000714 -0.000000567 26 6 0.000000009 0.000000562 0.000000243 27 6 -0.000000138 0.000000426 0.000000058 28 6 -0.000000154 0.000000632 0.000000136 29 6 -0.000000027 0.000000992 0.000000359 30 6 0.000000145 0.000001122 0.000000519 31 6 0.000000165 0.000000905 0.000000473 32 1 0.000000876 -0.000001000 0.000000258 33 1 0.000000804 0.000000254 0.000000668 34 1 -0.000000143 -0.000000106 -0.000000156 35 1 -0.000000017 0.000000871 0.000000320 36 1 -0.000000031 0.000000120 0.000000033 37 1 0.000000029 -0.000000587 -0.000000188 38 1 -0.000000076 -0.000001266 -0.000000540 39 1 -0.000000578 -0.000001264 -0.000000911 40 1 -0.000000469 -0.000000585 -0.000000571 41 1 -0.000000239 0.000000154 -0.000000128 42 1 -0.000000037 0.000001140 0.000000410 43 1 0.000000250 0.000001393 0.000000720 44 1 0.000000568 0.000000433 0.000000578 45 1 0.000000448 0.000000005 0.000000328 46 1 -0.000000673 0.000000536 -0.000000295 47 1 -0.000000665 0.000000969 -0.000000119 48 1 -0.000000557 0.000000976 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000592 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 0.000000019 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -4.68D-11 DEPred=-2.63D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.84445788D-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= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 -0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 0.00000 0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56102 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57659 -0.00000 0.00000 -0.00001 -0.00001 2.57658 D16 0.53645 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54052 -0.00000 0.00000 -0.00001 -0.00001 1.54051 D18 -0.60506 -0.00000 0.00000 -0.00001 -0.00001 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00001 -0.00001 -2.64522 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D30 0.92729 -0.00000 0.00000 -0.00001 -0.00001 0.92729 D31 3.04347 -0.00000 0.00000 -0.00001 -0.00001 3.04347 D32 -1.12614 -0.00000 0.00000 -0.00000 -0.00000 -1.12614 D33 3.05566 -0.00000 0.00000 -0.00000 -0.00000 3.05566 D34 -1.11134 -0.00000 0.00000 -0.00000 -0.00000 -1.11135 D35 1.00224 -0.00000 0.00000 -0.00000 -0.00000 1.00223 D36 -1.13918 -0.00000 0.00000 -0.00000 -0.00000 -1.13919 D37 0.97700 -0.00000 0.00000 -0.00000 -0.00000 0.97699 D38 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09057 D39 -1.05419 0.00000 0.00000 -0.00000 -0.00000 -1.05419 D40 1.07412 -0.00000 0.00000 -0.00000 -0.00000 1.07412 D41 3.13849 0.00000 0.00000 -0.00000 -0.00000 3.13849 D42 3.11861 -0.00000 0.00000 -0.00000 -0.00000 3.11861 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 -0.00000 -0.00000 1.02810 D45 1.01244 -0.00000 0.00000 -0.00000 -0.00000 1.01243 D46 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D47 -1.07807 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0.00000 0.00000 0.00000 -1.77099 D66 1.34326 0.00000 0.00000 0.00000 0.00000 1.34326 D67 0.30249 0.00000 0.00000 0.00000 0.00000 0.30249 D68 -2.86645 0.00000 0.00000 0.00000 0.00000 -2.86645 D69 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10468 0.00000 0.00000 0.00000 0.00000 3.10468 D72 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D73 2.87560 0.00000 0.00000 0.00002 0.00002 2.87562 D74 -0.26708 0.00000 0.00000 0.00002 0.00002 -0.26705 D75 -0.28161 0.00000 0.00000 0.00003 0.00003 -0.28158 D76 2.85890 0.00000 0.00000 0.00002 0.00002 2.85893 D77 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D78 -0.02909 0.00000 0.00000 0.00000 0.00000 -0.02909 D79 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D80 3.11357 0.00000 0.00000 0.00000 0.00000 3.11358 D81 -3.13385 -0.00000 0.00000 -0.00000 -0.00000 -3.13385 D82 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D83 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D84 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D85 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 -0.00000 -0.00000 -3.11739 D88 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D89 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00352 -0.00000 0.00000 -0.00000 -0.00000 0.00352 D95 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13303 -0.00000 0.00000 0.00000 0.00000 -3.13303 D99 3.13780 0.00000 0.00000 0.00000 0.00000 3.13780 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 -0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 -0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.847153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976549 6.695307 2 9 0 -1.994934 10.815068 2.800228 3 9 0 2.386817 9.360397 -0.036210 4 8 0 1.081047 8.426431 4.479427 5 7 0 1.111866 11.203953 5.090588 6 7 0 2.122268 10.931486 5.941120 7 7 0 2.691585 12.622670 4.552995 8 7 0 -0.489686 7.380884 6.490442 9 7 0 3.765485 4.212475 11.970506 10 6 0 3.042670 11.807021 5.579364 11 6 0 1.468320 12.209213 4.271947 12 6 0 -0.110364 10.433915 5.116124 13 6 0 -0.055275 9.193683 4.184159 14 6 0 -1.352877 8.342785 4.378980 15 6 0 -1.366042 7.118866 3.456112 16 6 0 -1.475982 7.894157 5.808424 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031824 7.769173 19 6 0 2.980419 4.692549 11.260194 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115386 6.360361 10.059260 22 6 0 0.815457 5.786735 10.908715 23 6 0 2.015189 5.282249 10.387341 24 6 0 2.268730 5.360309 9.011662 25 6 0 1.328106 5.933296 8.170922 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185276 9.289555 1.978180 28 6 0 1.299765 9.720085 0.665685 29 6 0 0.335899 10.505871 0.054366 30 6 0 -0.782588 10.869135 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999947 11.861942 6.080471 33 1 0 0.813922 12.605637 3.508060 34 1 0 0.898236 7.980068 5.329392 35 1 0 -2.211526 8.977203 4.142407 36 1 0 -2.733960 7.069973 8.957254 37 1 0 -1.029291 6.767029 10.479595 38 1 0 0.623729 5.734206 11.974960 39 1 0 3.197146 4.969714 8.608951 40 1 0 1.518987 5.987441 7.104998 41 1 0 1.958255 8.675597 2.423276 42 1 0 0.459439 10.823625 -0.974781 43 1 0 -1.569423 11.481993 0.371144 44 1 0 -0.941487 11.084456 4.839068 45 1 0 -0.251448 10.109604 6.148624 46 1 0 -0.485092 6.498893 3.638101 47 1 0 -2.260449 6.517000 3.635715 48 1 0 -1.365593 7.427199 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441313 3.879328 5.595378 2.844133 0.000000 6 N 5.930893 5.179779 6.186016 3.081556 1.348539 7 N 7.626732 5.320063 5.638804 4.495293 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683480 13.136326 9.004438 10.161483 10 C 7.211362 5.838238 6.160421 4.060322 2.081009 11 C 6.590740 4.012944 5.245914 3.808210 1.344537 12 C 4.083928 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712549 3.806258 5.595063 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333739 9.519742 4.973230 5.919598 18 C 2.540648 6.346718 8.770316 4.068561 5.337433 19 C 8.183197 11.567644 12.237235 7.970464 9.162637 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721850 10.824960 6.069155 7.046577 22 C 6.069271 9.946356 11.620311 6.955162 7.955169 23 C 6.759254 10.210654 11.199099 6.757363 7.996135 24 C 6.292594 9.301352 9.893363 5.599362 7.131714 25 C 4.977816 7.982396 8.956724 4.461379 6.108604 26 C 5.260835 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588153 4.075574 1.343024 4.033113 4.670860 29 C 7.835311 3.614989 2.350868 4.945754 5.143245 30 C 6.922377 2.342254 3.607692 4.795954 4.705006 31 C 5.602073 1.352690 4.066142 3.684555 3.675215 32 H 7.998599 6.913359 6.802478 4.783937 3.123112 33 H 6.772248 3.405412 5.056425 4.298915 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239768 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244368 10.599566 6.036986 6.843338 37 H 4.419135 8.734516 11.356827 6.573368 7.301524 38 H 6.765952 10.809637 12.669883 7.977483 8.806304 39 H 7.118200 9.739975 9.730032 5.786167 7.456072 40 H 4.921982 7.361023 7.945238 3.610275 5.606745 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112202 43 H 7.364059 2.554662 4.507654 5.765366 5.435050 44 H 4.146953 2.310669 6.149661 3.359328 2.072149 45 H 3.494188 3.840466 6.765644 2.719345 2.043445 46 H 4.204445 4.648765 5.471437 2.622217 5.176638 47 H 3.462232 4.386562 6.570009 3.939972 5.954552 48 H 4.608820 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430436 0.000000 9 N 9.175989 11.265173 7.627345 0.000000 10 C 1.320821 1.357194 5.735704 9.952201 0.000000 11 C 2.201448 1.321481 5.662885 11.335458 2.085588 12 C 2.431634 3.599816 3.369516 10.035491 3.470106 13 C 3.293717 4.408994 2.965450 10.001892 4.286420 14 C 4.606332 5.891126 2.475607 10.044320 5.723871 15 C 5.734078 6.925268 3.169197 10.357344 6.776706 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028742 8.035906 2.305422 7.756031 7.344523 18 C 5.241276 7.365347 1.377538 6.858448 6.547146 19 C 8.243379 10.390224 6.482230 1.162473 9.104472 20 C 5.629714 7.866677 2.461138 5.389761 6.853436 21 C 6.546859 8.798554 3.730688 4.829849 7.727154 22 C 7.270022 9.520769 4.875022 3.508328 8.343040 23 C 7.189870 9.401004 5.085714 2.591209 8.169762 24 C 6.362994 8.532315 4.248309 3.508925 7.344369 25 C 5.530336 7.726331 2.867732 4.831033 6.645040 26 C 4.018423 4.363596 4.421631 11.335524 4.647809 27 C 4.390762 4.473063 5.177744 11.501339 4.770333 28 C 5.474872 5.047112 6.527005 12.814543 5.615805 29 C 6.166534 5.501614 7.202098 13.905513 6.288498 30 C 5.908079 5.408627 6.683597 13.778471 6.195522 31 C 4.902794 4.859098 5.358745 12.559740 5.424623 32 H 2.100201 2.150279 6.356474 9.657217 1.081898 33 H 3.230222 2.148906 6.155652 12.278840 3.145697 34 H 3.253204 5.037126 1.906145 8.155996 4.393933 35 H 5.082948 6.123602 3.320578 10.941044 6.138346 36 H 6.898645 8.925608 3.349417 7.712831 8.198733 37 H 6.919016 9.124584 4.072018 5.633688 8.123709 38 H 8.103367 10.335014 5.833624 3.490891 9.145163 39 H 6.619321 8.676065 4.888205 3.492345 7.480042 40 H 5.114894 7.205134 2.520740 5.645390 6.206181 41 H 4.182244 4.544542 4.920420 10.692761 4.576316 42 H 7.113813 6.226986 8.275438 14.906968 7.113155 43 H 6.704945 6.078257 7.445183 14.691914 6.964381 44 H 3.259527 3.955648 4.080148 10.965269 4.116267 45 H 2.520531 4.186045 2.760347 9.209028 3.749200 46 H 5.634723 6.959091 2.985595 9.629335 6.662569 47 H 6.634063 7.914749 3.468625 10.539993 7.738551 48 H 6.076988 6.932215 4.175833 11.318497 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965563 2.519010 1.503241 2.479220 17 C 7.206922 4.782691 4.811654 3.912249 4.669284 18 C 6.669243 4.379712 4.263928 3.667475 4.342975 19 C 10.374115 8.959119 8.918851 8.913629 9.256480 20 C 7.385877 5.359529 5.276055 4.929758 5.473959 21 C 8.379152 6.405346 6.522894 6.142229 6.763212 22 C 9.258571 7.483818 7.588486 7.339789 7.878756 23 C 9.256346 7.670943 7.620079 7.537318 7.927662 24 C 8.367380 6.824719 6.587909 6.593402 6.867913 25 C 7.389777 5.626416 5.332742 5.231839 5.558187 26 C 3.299676 2.514486 1.523586 2.534743 2.994859 27 C 3.723692 3.582587 2.532686 3.619728 3.661338 28 C 4.385123 4.722756 3.806953 4.766762 4.653961 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634276 31 C 3.660864 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211567 6.628142 7.627442 33 H 1.081163 2.855968 3.585254 4.860600 5.904202 34 H 4.396459 2.661601 1.921875 2.470295 3.062320 35 H 4.899381 2.735876 2.167493 1.093495 2.153895 36 H 8.125457 5.740527 5.870940 4.948539 5.668876 37 H 8.624982 6.561806 6.816881 6.309138 7.040348 38 H 10.098289 8.346842 8.551351 8.271068 8.857044 39 H 8.614452 7.279900 6.928126 7.069156 7.210636 40 H 6.836607 5.136296 4.614064 4.607215 4.787262 41 H 4.017968 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129901 5.434732 6.172667 6.057263 43 H 4.997299 5.073673 4.697669 5.095514 5.347455 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068388 4.220115 2.782950 2.168384 1.092501 47 H 6.834457 4.707091 3.511156 2.170166 1.092915 48 H 5.862925 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762391 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544863 10.512411 7.360063 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983916 8.545679 12.898014 9.538873 30 C 5.869155 8.214592 7.958940 12.719733 9.088215 31 C 4.527862 6.852912 6.606901 11.480080 7.760468 32 H 6.767800 7.946078 7.060191 8.903323 7.156331 33 H 5.721309 7.616528 7.214025 11.287438 8.078928 34 H 2.423585 4.171093 3.155876 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825950 2.737580 2.728297 4.581547 2.162636 38 H 6.862968 5.066165 4.646267 2.673935 3.406736 39 H 6.183319 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033558 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050811 9.622254 13.915461 10.609269 43 H 6.515007 8.776603 8.662073 13.615029 9.866120 44 H 3.376884 5.133317 5.001524 9.872623 6.121883 45 H 2.554100 3.920883 3.531990 8.118965 4.475604 46 H 2.763860 4.791776 4.182565 8.565568 5.078200 47 H 2.689352 4.480403 4.393029 9.430164 5.579017 48 H 3.434340 5.703704 5.399249 10.233844 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030058 9.070267 9.022088 7.912748 6.702724 27 C 8.693431 9.600050 9.352072 8.129128 7.045206 28 C 10.076192 10.982962 10.710594 9.465827 8.406495 29 C 10.839134 11.845552 11.699428 10.509320 9.368639 30 C 10.323086 11.429522 11.446310 10.350872 9.121086 31 C 8.969721 10.100060 10.178342 9.135320 7.873668 32 H 7.939403 8.388150 8.110533 7.338953 6.830634 33 H 9.098644 10.063157 10.119267 9.214168 8.156397 34 H 5.101229 5.995532 5.840262 4.722341 3.528223 35 H 6.800796 8.069984 8.397441 7.540840 6.166304 36 H 2.928292 4.248912 5.272146 5.287042 4.290773 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244304 9.036270 8.657042 7.382029 6.399432 42 H 11.916427 12.911797 12.736759 11.526075 10.407391 43 H 11.054634 12.213272 12.313021 11.263436 10.001013 44 H 7.088718 8.245806 8.555167 7.777011 6.541158 45 H 5.419263 6.517971 6.812321 6.091313 4.901656 46 H 6.433285 7.420271 7.299580 6.144515 4.914677 47 H 6.774051 7.930385 8.086417 7.124058 5.812619 48 H 7.826013 8.928280 8.927714 7.816121 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617321 5.600745 6.418601 7.181791 7.195468 33 H 3.147768 3.670809 4.079406 4.070077 3.593722 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024513 9.210504 37 H 8.335496 9.140104 10.509894 11.159215 10.518713 38 H 10.049687 10.625038 12.010160 12.843371 12.381233 39 H 8.134246 8.165523 9.447833 10.583793 10.567406 40 H 5.881467 6.107338 7.446169 8.457382 8.301848 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438111 5.221122 47 H 4.004044 4.723082 5.635242 5.956356 5.402241 48 H 2.662849 3.187452 3.923814 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462598 0.000000 33 H 3.094504 4.161867 0.000000 34 H 4.431180 5.025303 4.971946 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850812 8.751248 8.539600 5.213684 5.205115 37 H 9.141931 8.402598 9.278420 5.631289 6.814874 38 H 11.035710 9.148387 10.906013 7.020172 8.938936 39 H 9.429353 7.385154 9.487158 5.010262 8.078596 40 H 7.113845 6.458682 7.565421 2.740195 5.624265 41 H 3.368889 5.262735 4.234557 3.170632 4.520337 42 H 3.389604 7.961777 4.837054 6.929716 6.060441 43 H 2.135748 7.984902 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677132 3.641734 2.557118 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246110 7.405609 6.244731 2.639686 3.062175 47 H 4.424435 8.587071 6.821991 3.871228 2.512316 48 H 3.062600 7.870497 5.725133 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707960 2.456687 0.000000 39 H 6.301620 4.959074 4.305455 0.000000 40 H 4.763432 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801837 10.083025 7.316487 5.416424 42 H 11.087517 12.242346 13.914919 11.559032 9.475977 43 H 9.723341 11.167069 13.133755 11.532190 9.223512 44 H 6.023993 7.103762 9.055166 8.290378 6.096551 45 H 4.826036 5.525863 7.338680 6.660666 4.587082 46 H 5.803183 6.868340 8.444966 6.372332 4.036990 47 H 5.371105 6.958230 8.858569 7.544038 5.157566 48 H 6.700433 8.105758 9.917398 8.081614 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490527 6.393287 6.056407 4.762143 4.403924 47 H 4.891524 6.870334 5.982149 4.904016 4.822614 48 H 3.550592 5.129142 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615272994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000017 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 468. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3142 761. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000016 0.000000582 0.000000193 2 9 0.000000282 0.000001069 0.000000651 3 9 -0.000000327 0.000000507 -0.000000025 4 8 -0.000000118 0.000000001 -0.000000100 5 7 0.000000471 -0.000000118 0.000000359 6 7 0.000000814 -0.000000663 0.000000383 7 7 0.000000789 -0.000000552 0.000000682 8 7 -0.000000213 0.000000047 -0.000000210 9 7 -0.000000445 -0.000002024 -0.000001102 10 6 0.000000832 -0.000000503 0.000000181 11 6 0.000001024 0.000000127 0.000000494 12 6 0.000000334 0.000000106 0.000000394 13 6 0.000000047 0.000000260 0.000000166 14 6 -0.000000151 0.000000646 0.000000164 15 6 -0.000000519 0.000000767 -0.000000097 16 6 -0.000000051 0.000000386 0.000000004 17 6 -0.000000108 0.000000153 0.000000004 18 6 -0.000000205 -0.000000142 -0.000000075 19 6 -0.000000439 -0.000001693 -0.000000990 20 6 -0.000000199 -0.000000546 -0.000000300 21 6 -0.000000109 -0.000000717 -0.000000327 22 6 -0.000000080 -0.000001126 -0.000000568 23 6 -0.000000350 -0.000001301 -0.000000721 24 6 -0.000000454 -0.000001146 -0.000000716 25 6 -0.000000329 -0.000000779 -0.000000577 26 6 0.000000002 0.000000584 0.000000257 27 6 -0.000000100 0.000000426 0.000000016 28 6 -0.000000148 0.000000636 0.000000131 29 6 -0.000000034 0.000000990 0.000000380 30 6 0.000000169 0.000001124 0.000000484 31 6 0.000000166 0.000000916 0.000000448 32 1 0.000000830 -0.000001037 0.000000258 33 1 0.000000788 0.000000212 0.000000719 34 1 -0.000000151 -0.000000110 -0.000000156 35 1 -0.000000012 0.000000857 0.000000319 36 1 0.000000006 0.000000112 0.000000021 37 1 0.000000053 -0.000000544 -0.000000201 38 1 -0.000000061 -0.000001227 -0.000000541 39 1 -0.000000597 -0.000001300 -0.000000919 40 1 -0.000000496 -0.000000605 -0.000000596 41 1 -0.000000240 0.000000151 -0.000000124 42 1 -0.000000037 0.000001139 0.000000416 43 1 0.000000247 0.000001391 0.000000727 44 1 0.000000563 0.000000434 0.000000561 45 1 0.000000456 0.000000027 0.000000388 46 1 -0.000000669 0.000000529 -0.000000295 47 1 -0.000000663 0.000000973 -0.000000121 48 1 -0.000000554 0.000000980 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000047 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 2.73D-11 DEPred=-4.85D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.13725672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 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-0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.566149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976548 6.695302 2 9 0 -1.994932 10.815061 2.800228 3 9 0 2.386832 9.360417 -0.036202 4 8 0 1.081052 8.426428 4.479427 5 7 0 1.111854 11.203956 5.090589 6 7 0 2.122272 10.931485 5.941103 7 7 0 2.691547 12.622706 4.553006 8 7 0 -0.489684 7.380871 6.490436 9 7 0 3.765476 4.212462 11.970507 10 6 0 3.042657 11.807040 5.579353 11 6 0 1.468284 12.209239 4.271966 12 6 0 -0.110368 10.433905 5.116128 13 6 0 -0.055272 9.193676 4.184159 14 6 0 -1.352872 8.342774 4.378973 15 6 0 -1.366028 7.118855 3.456106 16 6 0 -1.475979 7.894146 5.808417 17 6 0 -2.183957 7.277344 8.050466 18 6 0 -0.864672 7.031820 7.769169 19 6 0 2.980412 4.692539 11.260195 20 6 0 0.122899 6.437260 8.679395 21 6 0 -0.115356 6.360424 10.059267 22 6 0 0.815485 5.786796 10.908723 23 6 0 2.015185 5.282242 10.387341 24 6 0 2.268697 5.360236 9.011653 25 6 0 1.328076 5.933227 8.170912 26 6 0 0.068884 9.646685 2.734786 27 6 0 1.185285 9.289563 1.978184 28 6 0 1.299777 9.720098 0.665691 29 6 0 0.335910 10.505882 0.054372 30 6 0 -0.782581 10.869140 0.796873 31 6 0 -0.895170 10.438613 2.108434 32 1 0 3.999939 11.861964 6.080449 33 1 0 0.813870 12.605670 3.508096 34 1 0 0.898241 7.980061 5.329390 35 1 0 -2.211522 8.977189 4.142398 36 1 0 -2.733954 7.069977 8.957254 37 1 0 -1.029234 6.767149 10.479606 38 1 0 0.623781 5.734319 11.974975 39 1 0 3.197088 4.969589 8.608936 40 1 0 1.518934 5.987323 7.104981 41 1 0 1.958265 8.675606 2.423280 42 1 0 0.459452 10.823640 -0.974774 43 1 0 -1.569417 11.481996 0.371148 44 1 0 -0.941498 11.084440 4.839076 45 1 0 -0.251446 10.109590 6.148628 46 1 0 -0.485078 6.498885 3.638098 47 1 0 -2.260435 6.516987 3.635703 48 1 0 -1.365575 7.427189 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441302 3.879319 5.595373 2.844140 0.000000 6 N 5.930894 5.179770 6.185986 3.081550 1.348539 7 N 7.626719 5.320047 5.638813 4.495315 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683479 13.136330 9.004439 10.161495 10 C 7.211359 5.838224 6.160400 4.060329 2.081009 11 C 6.590722 4.012930 5.245935 3.808234 1.344537 12 C 4.083914 3.010026 5.825366 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712557 3.806262 5.595067 2.957217 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919588 18 C 2.540648 6.346713 8.770317 4.068560 5.337431 19 C 8.183196 11.567643 12.237238 7.970465 9.162647 20 C 3.979691 7.629873 9.467412 4.744953 6.048054 21 C 4.695276 8.721826 10.824943 6.069134 7.046532 22 C 6.069272 9.946335 11.620296 6.955144 7.955133 23 C 6.759252 10.210652 11.199102 6.757364 7.996142 24 C 6.292591 9.301368 9.893386 5.599384 7.131766 25 C 4.977812 7.982414 8.956747 4.461405 6.108660 26 C 5.260831 2.372493 3.623977 2.357389 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835308 3.614989 2.350868 4.945754 5.143237 30 C 6.922372 2.342254 3.607692 4.795954 4.704996 31 C 5.602068 1.352690 4.066142 3.684555 3.675207 32 H 7.998601 6.913345 6.802446 4.783940 3.123112 33 H 6.772221 3.405397 5.056474 4.298946 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239778 35 H 2.843510 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244361 10.599567 6.036983 6.843327 37 H 4.419138 8.734472 11.356794 6.573330 7.301439 38 H 6.765955 10.809605 12.669858 7.977455 8.806242 39 H 7.118196 9.740005 9.730072 5.786207 7.456159 40 H 4.921976 7.361060 7.945282 3.610333 5.606848 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595522 5.990102 6.112193 43 H 7.364054 2.554662 4.507654 5.765365 5.435039 44 H 4.146930 2.310669 6.149665 3.359328 2.072148 45 H 3.494177 3.840470 6.765641 2.719342 2.043446 46 H 4.204452 4.648770 5.471446 2.622216 5.176642 47 H 3.462245 4.386564 6.570013 3.939970 5.954553 48 H 4.608828 3.468111 4.877590 3.358013 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430450 0.000000 9 N 9.176007 11.265205 7.627344 0.000000 10 C 1.320821 1.357194 5.735719 9.952233 0.000000 11 C 2.201448 1.321481 5.662895 11.335478 2.085588 12 C 2.431635 3.599816 3.369513 10.035489 3.470106 13 C 3.293710 4.409002 2.965450 10.001891 4.286420 14 C 4.606332 5.891131 2.475606 10.044319 5.723873 15 C 5.734073 6.925278 3.169195 10.357340 6.776707 16 C 4.710673 6.426788 1.304369 8.888138 5.981745 17 C 6.028745 8.035898 2.305422 7.756029 7.344524 18 C 5.241283 7.365351 1.377538 6.858447 6.547155 19 C 8.243397 10.390253 6.482229 1.162473 9.104502 20 C 5.629724 7.866688 2.461138 5.389760 6.853451 21 C 6.546820 8.798510 3.730682 4.829849 7.727115 22 C 7.269991 9.520736 4.875018 3.508327 8.343010 23 C 7.189885 9.401029 5.085713 2.591209 8.169788 24 C 6.363060 8.532397 4.248313 3.508925 7.344452 25 C 5.530405 7.726411 2.867738 4.831033 6.645122 26 C 4.018406 4.363598 4.421631 11.335525 4.647798 27 C 4.390738 4.473072 5.177745 11.501341 4.770319 28 C 5.474845 5.047116 6.527006 12.814546 5.615784 29 C 6.166509 5.501607 7.202099 13.905515 6.288474 30 C 5.908059 5.408613 6.683597 13.778472 6.195500 31 C 4.902778 4.859088 5.358745 12.559740 5.424606 32 H 2.100200 2.150279 6.356492 9.657258 1.081898 33 H 3.230222 2.148906 6.155658 12.278857 3.145697 34 H 3.253206 5.037149 1.906146 8.155996 4.393948 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898647 8.925595 3.349417 7.712826 8.198733 37 H 6.918937 9.124491 4.072007 5.633689 8.123624 38 H 8.103309 10.334947 5.833618 3.490891 9.145101 39 H 6.619424 8.676194 4.888212 3.492344 7.480171 40 H 5.115014 7.205269 2.520751 5.645391 6.206318 41 H 4.182221 4.544561 4.920422 10.692764 4.576307 42 H 7.113786 6.226977 8.275438 14.906971 7.113129 43 H 6.704926 6.078237 7.445182 14.691914 6.964358 44 H 3.259531 3.955642 4.080141 10.965263 4.116266 45 H 2.520539 4.186044 2.760344 9.209021 3.749203 46 H 5.634718 6.959108 2.985591 9.629329 6.662574 47 H 6.634062 7.914756 3.468625 10.539991 7.738554 48 H 6.076978 6.932222 4.175830 11.318492 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379726 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519008 1.503240 2.479221 17 C 7.206907 4.782676 4.811649 3.912250 4.669290 18 C 6.669241 4.379701 4.263924 3.667474 4.342977 19 C 10.374134 8.959116 8.918851 8.913628 9.256477 20 C 7.385881 5.359521 5.276052 4.929758 5.473960 21 C 8.379105 6.405302 6.522869 6.142222 6.763220 22 C 9.258534 7.483781 7.588466 7.339784 7.878762 23 C 9.256360 7.670938 7.620077 7.537317 7.927659 24 C 8.367445 6.824747 6.587928 6.593407 6.867902 25 C 7.389842 5.626449 5.332765 5.231844 5.558175 26 C 3.299686 2.514486 1.523586 2.534744 2.994862 27 C 3.723712 3.582587 2.532686 3.619729 3.661341 28 C 4.385138 4.722756 3.806953 4.766763 4.653965 29 C 4.687408 5.081901 4.350867 5.121835 5.093166 30 C 4.351842 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613685 32 H 3.130573 4.456892 5.211564 6.628144 7.627441 33 H 1.081163 2.855967 3.585271 4.860605 5.904218 34 H 4.396480 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125437 5.740511 5.870935 4.948540 5.668884 37 H 8.624890 6.561731 6.816839 6.309124 7.040361 38 H 10.098223 8.346787 8.551320 8.271059 8.857054 39 H 8.614558 7.279954 6.928161 7.069165 7.210620 40 H 6.836722 5.136365 4.614111 4.607226 4.787239 41 H 4.017995 3.823910 2.724596 3.859941 3.813283 42 H 5.519593 6.129900 5.434732 6.172668 6.057269 43 H 4.997288 5.073673 4.697669 5.095515 5.347460 44 H 2.719160 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175700 46 H 6.068406 4.220115 2.782951 2.168384 1.092501 47 H 6.834464 4.707090 3.511156 2.170166 1.092915 48 H 5.862935 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749266 10.281204 6.755865 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983914 8.545677 12.898016 9.538873 30 C 5.869154 8.214588 7.958937 12.719733 9.088213 31 C 4.527861 6.852907 6.606897 11.480079 7.760465 32 H 6.767810 7.946085 7.060206 8.903362 7.156352 33 H 5.721306 7.616505 7.214018 11.287453 8.078927 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796807 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825941 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881605 4.632052 2.674487 3.407296 40 H 3.779755 4.033547 2.685833 4.591099 2.151775 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638031 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776598 8.662069 13.615029 9.866117 44 H 3.376873 5.133294 5.001507 9.872616 6.121869 45 H 2.554098 3.920868 3.531978 8.118957 4.475593 46 H 2.763860 4.791782 4.182566 8.565562 5.078199 47 H 2.689354 4.480416 4.393034 9.430162 5.579020 48 H 3.434340 5.703710 5.399251 10.233840 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030036 9.070249 9.022087 7.912767 6.702746 27 C 8.693412 9.600034 9.352073 8.129149 7.045229 28 C 10.076174 10.982946 10.710595 9.465848 8.406517 29 C 10.839114 11.845535 11.699429 10.509340 9.368660 30 C 10.323064 11.429503 11.446310 10.350890 9.121105 31 C 8.969698 10.100041 10.178341 9.135338 7.873688 32 H 7.939369 8.388125 8.110568 7.339047 6.830725 33 H 9.098594 10.063117 10.119277 9.214227 8.156455 34 H 5.101210 5.995516 5.840262 4.722361 3.528248 35 H 6.800787 8.069977 8.397440 7.540846 6.166310 36 H 2.928302 4.248918 5.272141 5.287031 4.290760 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036255 8.657045 7.382052 6.399457 42 H 11.916407 12.911780 12.736760 11.526095 10.407412 43 H 11.054612 12.213253 12.313019 11.263454 10.001031 44 H 7.088669 8.245765 8.555157 7.777034 6.541184 45 H 5.419213 6.517929 6.812312 6.091338 4.901687 46 H 6.433294 7.420277 7.299576 6.144500 4.914661 47 H 6.774072 7.930402 8.086417 7.124040 5.812599 48 H 7.826018 8.928284 8.927711 7.816112 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617305 5.600723 6.418572 7.181760 7.195441 33 H 3.147794 3.670851 4.079448 4.070106 3.593734 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294822 8.306287 9.593964 10.024511 9.210500 37 H 8.335456 9.140067 10.509858 11.159178 10.518673 38 H 10.049657 10.625011 12.010133 12.843343 12.381203 39 H 8.134281 8.165561 9.447871 10.583830 10.567441 40 H 5.881512 6.107385 7.446213 8.457423 8.301887 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985970 4.051051 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321369 3.651480 4.732560 5.438120 5.221130 47 H 4.004046 4.723084 5.635246 5.956360 5.402244 48 H 2.662851 3.187453 3.923817 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462578 0.000000 33 H 3.094512 4.161867 0.000000 34 H 4.431180 5.025315 4.971971 0.000000 35 H 2.829409 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751255 8.539571 5.213683 5.205116 37 H 9.141889 8.402517 9.278325 5.631255 6.814858 38 H 11.035679 9.148328 10.905945 7.020148 8.938926 39 H 9.429386 7.385299 9.487257 5.010296 8.078607 40 H 7.113885 6.458827 7.565528 2.740253 5.624277 41 H 3.368889 5.262717 4.234604 3.170632 4.520337 42 H 3.389604 7.961742 4.837082 6.929716 6.060440 43 H 2.135748 7.984874 4.096723 6.552637 4.572601 44 H 2.806358 5.153964 2.677119 3.641733 2.557114 45 H 4.104364 4.598884 3.786519 2.554962 3.024763 46 H 4.246116 7.405611 6.244757 2.639682 3.062176 47 H 4.424437 8.587074 6.822000 3.871226 2.512314 48 H 3.062605 7.870488 5.725153 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305500 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301605 4.959075 4.305455 0.000000 40 H 4.763414 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801803 10.083000 7.316528 5.416474 42 H 11.087516 12.242309 13.914891 11.559069 9.476017 43 H 9.723336 11.167027 13.133724 11.532223 9.223548 44 H 6.023969 7.103681 9.055106 8.290425 6.096609 45 H 4.826020 5.525779 7.338619 6.660715 4.587150 46 H 5.803189 6.868355 8.444977 6.372309 4.036958 47 H 5.371119 6.958264 8.858596 7.544007 5.157524 48 H 6.700441 8.105766 9.917404 8.081600 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490533 6.393296 6.056414 4.762141 4.403923 47 H 4.891527 6.870338 5.982151 4.904011 4.822616 48 H 3.550591 5.129147 4.542115 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613385713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000041 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1107 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3047 2474. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000082 0.000000555 0.000000256 2 9 0.000000359 0.000001025 0.000000620 3 9 -0.000000284 0.000000485 -0.000000054 4 8 -0.000000063 -0.000000024 -0.000000092 5 7 0.000000668 -0.000000169 0.000000421 6 7 0.000000536 -0.000000438 0.000000339 7 7 0.000001024 -0.000000438 0.000000484 8 7 -0.000000035 -0.000000036 -0.000000107 9 7 -0.000000426 -0.000002052 -0.000001093 10 6 0.000000811 -0.000000696 0.000000314 11 6 0.000000660 -0.000000088 0.000000585 12 6 0.000000493 0.000000217 0.000000340 13 6 0.000000016 0.000000361 0.000000171 14 6 -0.000000131 0.000000506 0.000000094 15 6 -0.000000576 0.000000836 -0.000000089 16 6 -0.000000367 0.000000455 0.000000090 17 6 -0.000000062 0.000000177 -0.000000032 18 6 -0.000000135 -0.000000135 -0.000000123 19 6 -0.000000440 -0.000001644 -0.000000974 20 6 -0.000000203 -0.000000524 -0.000000477 21 6 -0.000000104 -0.000000726 -0.000000328 22 6 -0.000000223 -0.000001111 -0.000000531 23 6 -0.000000245 -0.000001370 -0.000000743 24 6 -0.000000428 -0.000001097 -0.000000735 25 6 -0.000000426 -0.000000690 -0.000000577 26 6 0.000000035 0.000000547 0.000000191 27 6 -0.000000140 0.000000409 0.000000090 28 6 -0.000000198 0.000000672 0.000000101 29 6 0.000000016 0.000000960 0.000000353 30 6 0.000000121 0.000001115 0.000000599 31 6 0.000000094 0.000000942 0.000000453 32 1 0.000000893 -0.000001017 0.000000282 33 1 0.000000834 0.000000258 0.000000693 34 1 -0.000000154 -0.000000125 -0.000000121 35 1 0.000000002 0.000000889 0.000000319 36 1 -0.000000076 0.000000113 0.000000013 37 1 0.000000028 -0.000000621 -0.000000183 38 1 -0.000000097 -0.000001273 -0.000000536 39 1 -0.000000570 -0.000001258 -0.000000931 40 1 -0.000000435 -0.000000587 -0.000000558 41 1 -0.000000265 0.000000161 -0.000000111 42 1 -0.000000043 0.000001148 0.000000401 43 1 0.000000249 0.000001397 0.000000706 44 1 0.000000581 0.000000426 0.000000633 45 1 0.000000462 0.000000003 0.000000312 46 1 -0.000000644 0.000000534 -0.000000285 47 1 -0.000000645 0.000000967 -0.000000129 48 1 -0.000000552 0.000000960 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 Search for a local minimum. Step number 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= 6.82D-12 DEPred=-2.57D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.95356535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-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 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -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 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.004602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976551 6.695307 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111864 11.203954 5.090587 6 7 0 2.122268 10.931488 5.941118 7 7 0 2.691580 12.622674 4.552995 8 7 0 -0.489686 7.380882 6.490442 9 7 0 3.765484 4.212472 11.970505 10 6 0 3.042668 11.807025 5.579362 11 6 0 1.468315 12.209217 4.271949 12 6 0 -0.110364 10.433914 5.116125 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352876 8.342784 4.378979 15 6 0 -1.366040 7.118864 3.456112 16 6 0 -1.475981 7.894156 5.808423 17 6 0 -2.183961 7.277344 8.050468 18 6 0 -0.864675 7.031824 7.769173 19 6 0 2.980418 4.692547 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115383 6.360368 10.059261 22 6 0 0.815460 5.786742 10.908716 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268725 5.360299 9.011661 25 6 0 1.328102 5.933288 8.170921 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299767 9.720086 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782587 10.869135 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999945 11.861946 6.080468 33 1 0 0.813915 12.605641 3.508063 34 1 0 0.898237 7.980068 5.329393 35 1 0 -2.211525 8.977202 4.142406 36 1 0 -2.733959 7.069975 8.957255 37 1 0 -1.029284 6.767043 10.479597 38 1 0 0.623735 5.734219 11.974961 39 1 0 3.197138 4.969698 8.608948 40 1 0 1.518980 5.987426 7.104995 41 1 0 1.958257 8.675598 2.423278 42 1 0 0.459442 10.823626 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084454 4.839069 45 1 0 -0.251448 10.109603 6.148625 46 1 0 -0.485090 6.498893 3.638102 47 1 0 -2.260447 6.516998 3.635714 48 1 0 -1.365591 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879327 5.595377 2.844134 0.000000 6 N 5.930893 5.179778 6.186012 3.081556 1.348539 7 N 7.626730 5.320061 5.638803 4.495295 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683480 13.136325 9.004438 10.161486 10 C 7.211361 5.838236 6.160417 4.060323 2.081009 11 C 6.590737 4.012943 5.245915 3.808213 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519743 4.973230 5.919596 18 C 2.540648 6.346717 8.770317 4.068561 5.337433 19 C 8.183197 11.567644 12.237234 7.970463 9.162639 20 C 3.979691 7.629876 9.467410 4.744954 6.048054 21 C 4.695275 8.721847 10.824958 6.069152 7.046572 22 C 6.069271 9.946353 11.620308 6.955160 7.955166 23 C 6.759254 10.210654 11.199099 6.757363 7.996137 24 C 6.292594 9.301353 9.893366 5.599364 7.131721 25 C 4.977815 7.982398 8.956727 4.461381 6.108612 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684556 3.675214 32 H 7.998599 6.913357 6.802473 4.783937 3.123112 33 H 6.772244 3.405410 5.056430 4.298919 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036986 6.843337 37 H 4.419135 8.734511 11.356823 6.573363 7.301515 38 H 6.765952 10.809633 12.669880 7.977479 8.806298 39 H 7.118199 9.739978 9.730036 5.786172 7.456083 40 H 4.921981 7.361027 7.945243 3.610282 5.606759 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364058 2.554662 4.507654 5.765366 5.435048 44 H 4.146949 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648765 5.471439 2.622217 5.176638 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468105 4.877590 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430438 0.000000 9 N 9.175993 11.265178 7.627345 0.000000 10 C 1.320821 1.357194 5.735707 9.952206 0.000000 11 C 2.201448 1.321481 5.662887 11.335461 2.085588 12 C 2.431634 3.599816 3.369516 10.035491 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891126 2.475606 10.044320 5.723871 15 C 5.734078 6.925269 3.169196 10.357342 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028742 8.035905 2.305422 7.756031 7.344523 18 C 5.241277 7.365348 1.377538 6.858448 6.547148 19 C 8.243383 10.390229 6.482229 1.162473 9.104478 20 C 5.629717 7.866679 2.461138 5.389761 6.853439 21 C 6.546856 8.798550 3.730687 4.829849 7.727150 22 C 7.270020 9.520766 4.875022 3.508328 8.343038 23 C 7.189873 9.401009 5.085714 2.591209 8.169767 24 C 6.363004 8.532327 4.248310 3.508925 7.344381 25 C 5.530346 7.726342 2.867733 4.831033 6.645051 26 C 4.018421 4.363596 4.421631 11.335524 4.647808 27 C 4.390759 4.473063 5.177744 11.501339 4.770330 28 C 5.474869 5.047111 6.527005 12.814543 5.615801 29 C 6.166531 5.501612 7.202098 13.905512 6.288494 30 C 5.908077 5.408624 6.683597 13.778471 6.195519 31 C 4.902792 4.859096 5.358745 12.559740 5.424620 32 H 2.100200 2.150279 6.356477 9.657224 1.081898 33 H 3.230222 2.148906 6.155653 12.278843 3.145697 34 H 3.253205 5.037129 1.906145 8.155995 4.393936 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898645 8.925606 3.349417 7.712831 8.198733 37 H 6.919008 9.124574 4.072017 5.633688 8.123701 38 H 8.103361 10.335008 5.833623 3.490891 9.145157 39 H 6.619335 8.676082 4.888205 3.492345 7.480060 40 H 5.114910 7.205152 2.520741 5.645390 6.206199 41 H 4.182241 4.544543 4.920420 10.692760 4.576314 42 H 7.113809 6.226983 8.275438 14.906968 7.113151 43 H 6.704942 6.078254 7.445182 14.691914 6.964378 44 H 3.259528 3.955648 4.080147 10.965269 4.116267 45 H 2.520532 4.186045 2.760346 9.209027 3.749200 46 H 5.634723 6.959092 2.985594 9.629333 6.662570 47 H 6.634063 7.914749 3.468625 10.539991 7.738551 48 H 6.076988 6.932216 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206920 4.782688 4.811653 3.912250 4.669285 18 C 6.669243 4.379711 4.263928 3.667474 4.342975 19 C 10.374119 8.959119 8.918851 8.913629 9.256479 20 C 7.385878 5.359528 5.276055 4.929758 5.473958 21 C 8.379147 6.405342 6.522891 6.142228 6.763212 22 C 9.258568 7.483814 7.588484 7.339789 7.878756 23 C 9.256349 7.670943 7.620079 7.537318 7.927660 24 C 8.367389 6.824722 6.587911 6.593402 6.867910 25 C 7.389785 5.626420 5.332745 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385123 4.722756 3.806953 4.766763 4.653962 29 C 4.687402 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420316 4.634277 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628142 7.627442 33 H 1.081163 2.855968 3.585256 4.860600 5.904203 34 H 4.396462 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624972 6.561798 6.816877 6.309137 7.040349 38 H 10.098283 8.346836 8.551347 8.271067 8.857045 39 H 8.614466 7.279907 6.928130 7.069157 7.210633 40 H 6.836621 5.136304 4.614069 4.607215 4.787258 41 H 4.017970 3.823910 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997297 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281204 6.755867 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088215 31 C 4.527862 6.852911 6.606900 11.480080 7.760468 32 H 6.767801 7.946079 7.060193 8.903330 7.156335 33 H 5.721308 7.616525 7.214025 11.287441 8.078929 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866120 44 H 3.376882 5.133313 5.001522 9.872622 6.121881 45 H 2.554099 3.920881 3.531989 8.118964 4.475603 46 H 2.763860 4.791777 4.182565 8.565566 5.078199 47 H 2.689352 4.480405 4.393029 9.430162 5.579016 48 H 3.434340 5.703705 5.399249 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030056 9.070265 9.022087 7.912750 6.702727 27 C 8.693429 9.600048 9.352071 8.129130 7.045208 28 C 10.076190 10.982960 10.710593 9.465829 8.406497 29 C 10.839131 11.845550 11.699428 10.509322 9.368641 30 C 10.323084 11.429520 11.446310 10.350874 9.121088 31 C 8.969718 10.100058 10.178342 9.135322 7.873670 32 H 7.939401 8.388149 8.110540 7.338967 6.830647 33 H 9.098639 10.063153 10.119269 9.214176 8.156404 34 H 5.101226 5.995530 5.840262 4.722343 3.528226 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928294 4.248913 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393713 2.142610 1.084233 41 H 8.244302 9.036268 8.657042 7.382032 6.399435 42 H 11.916424 12.911795 12.736759 11.526077 10.407393 43 H 11.054632 12.213270 12.313021 11.263438 10.001015 44 H 7.088713 8.245801 8.555166 7.777014 6.541162 45 H 5.419258 6.517967 6.812321 6.091316 4.901660 46 H 6.433286 7.420271 7.299579 6.144512 4.914674 47 H 6.774052 7.930386 8.086416 7.124054 5.812615 48 H 7.826014 8.928280 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600741 6.418597 7.181786 7.195464 33 H 3.147771 3.670813 4.079410 4.070079 3.593722 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210503 37 H 8.335492 9.140099 10.509890 11.159211 10.518709 38 H 10.049683 10.625035 12.010157 12.843368 12.381230 39 H 8.134250 8.165527 9.447837 10.583797 10.567410 40 H 5.881472 6.107343 7.446174 8.457387 8.301852 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929691 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187453 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025305 4.971949 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751249 8.539596 5.213684 5.205115 37 H 9.141926 8.402590 9.278410 5.631285 6.814873 38 H 11.035706 9.148382 10.906006 7.020169 8.938935 39 H 9.429356 7.385174 9.487171 5.010265 8.078597 40 H 7.113849 6.458702 7.565435 2.740202 5.624266 41 H 3.368889 5.262732 4.234561 3.170632 4.520337 42 H 3.389604 7.961771 4.837056 6.929716 6.060441 43 H 2.135748 7.984898 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598880 3.786525 2.554963 3.024757 46 H 4.246111 7.405608 6.244733 2.639685 3.062175 47 H 4.424435 8.587072 6.821991 3.871227 2.512316 48 H 3.062600 7.870496 5.725135 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763431 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801833 10.083021 7.316491 5.416430 42 H 11.087517 12.242342 13.914915 11.559036 9.475982 43 H 9.723340 11.167064 13.133751 11.532194 9.223516 44 H 6.023989 7.103753 9.055159 8.290384 6.096558 45 H 4.826034 5.525853 7.338673 6.660672 4.587090 46 H 5.803184 6.868341 8.444966 6.372327 4.036985 47 H 5.371107 6.958233 8.858571 7.544032 5.157560 48 H 6.700434 8.105759 9.917398 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056408 4.762142 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615287704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2215 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000620 0.000000148 2 9 0.000000284 0.000001078 0.000000640 3 9 -0.000000328 0.000000510 -0.000000030 4 8 -0.000000175 0.000000029 -0.000000073 5 7 0.000000649 0.000000016 0.000000367 6 7 0.000000704 -0.000000623 0.000000228 7 7 0.000000754 -0.000000342 0.000000466 8 7 -0.000000282 0.000000025 -0.000000077 9 7 -0.000000433 -0.000002029 -0.000001089 10 6 0.000000810 -0.000000751 0.000000445 11 6 0.000000865 -0.000000078 0.000000548 12 6 0.000000407 0.000000129 0.000000429 13 6 0.000000084 0.000000315 0.000000140 14 6 -0.000000151 0.000000684 0.000000145 15 6 -0.000000499 0.000000740 -0.000000105 16 6 -0.000000017 0.000000330 0.000000019 17 6 -0.000000000 0.000000115 0.000000016 18 6 -0.000000136 -0.000000137 -0.000000182 19 6 -0.000000420 -0.000001714 -0.000000977 20 6 -0.000000235 -0.000000519 -0.000000305 21 6 -0.000000070 -0.000000736 -0.000000370 22 6 -0.000000090 -0.000001112 -0.000000562 23 6 -0.000000397 -0.000001264 -0.000000754 24 6 -0.000000472 -0.000001143 -0.000000753 25 6 -0.000000342 -0.000000789 -0.000000530 26 6 0.000000022 0.000000568 0.000000253 27 6 -0.000000148 0.000000441 0.000000049 28 6 -0.000000114 0.000000602 0.000000151 29 6 -0.000000047 0.000001005 0.000000360 30 6 0.000000137 0.000001135 0.000000492 31 6 0.000000202 0.000000887 0.000000478 32 1 0.000000897 -0.000001000 0.000000270 33 1 0.000000837 0.000000210 0.000000737 34 1 -0.000000133 -0.000000110 -0.000000180 35 1 -0.000000022 0.000000841 0.000000325 36 1 -0.000000005 0.000000115 0.000000044 37 1 0.000000037 -0.000000549 -0.000000199 38 1 -0.000000061 -0.000001248 -0.000000545 39 1 -0.000000590 -0.000001281 -0.000000905 40 1 -0.000000490 -0.000000589 -0.000000585 41 1 -0.000000239 0.000000154 -0.000000136 42 1 -0.000000035 0.000001140 0.000000408 43 1 0.000000249 0.000001393 0.000000723 44 1 0.000000562 0.000000423 0.000000557 45 1 0.000000447 0.000000031 0.000000363 46 1 -0.000000685 0.000000533 -0.000000299 47 1 -0.000000677 0.000000965 -0.000000119 48 1 -0.000000556 0.000000982 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000033 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -5.91D-11 DEPred=-2.00D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.47419426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.211778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976550 6.695304 2 9 0 -1.994932 10.815062 2.800228 3 9 0 2.386830 9.360412 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203957 5.090588 6 7 0 2.122271 10.931487 5.941105 7 7 0 2.691552 12.622701 4.553003 8 7 0 -0.489684 7.380873 6.490438 9 7 0 3.765476 4.212461 11.970507 10 6 0 3.042659 11.807039 5.579354 11 6 0 1.468289 12.209235 4.271961 12 6 0 -0.110367 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366030 7.118857 3.456108 16 6 0 -1.475979 7.894148 5.808419 17 6 0 -2.183957 7.277346 8.050467 18 6 0 -0.864673 7.031821 7.769170 19 6 0 2.980412 4.692538 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115362 6.360411 10.059266 22 6 0 0.815479 5.786782 10.908721 23 6 0 2.015185 5.282242 10.387341 24 6 0 2.268703 5.360249 9.011655 25 6 0 1.328082 5.933240 8.170914 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299775 9.720095 0.665690 29 6 0 0.335908 10.505879 0.054371 30 6 0 -0.782582 10.869138 0.796872 31 6 0 -0.895170 10.438613 2.108433 32 1 0 3.999940 11.861963 6.080451 33 1 0 0.813878 12.605664 3.508088 34 1 0 0.898240 7.980062 5.329391 35 1 0 -2.211522 8.977191 4.142400 36 1 0 -2.733955 7.069979 8.957255 37 1 0 -1.029245 6.767124 10.479604 38 1 0 0.623769 5.734295 11.974972 39 1 0 3.197099 4.969612 8.608939 40 1 0 1.518944 5.987347 7.104984 41 1 0 1.958264 8.675604 2.423280 42 1 0 0.459449 10.823636 -0.974776 43 1 0 -1.569418 11.481995 0.371147 44 1 0 -0.941496 11.084443 4.839075 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485080 6.498886 3.638100 47 1 0 -2.260436 6.516989 3.635706 48 1 0 -1.365577 7.427190 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879320 5.595374 2.844139 0.000000 6 N 5.930894 5.179771 6.185992 3.081551 1.348539 7 N 7.626721 5.320049 5.638812 4.495312 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683480 13.136330 9.004440 10.161495 10 C 7.211359 5.838226 6.160404 4.060329 2.081009 11 C 6.590724 4.012932 5.245931 3.808230 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957217 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919589 18 C 2.540648 6.346714 8.770317 4.068560 5.337432 19 C 8.183196 11.567644 12.237238 7.970465 9.162648 20 C 3.979691 7.629873 9.467411 4.744954 6.048055 21 C 4.695276 8.721831 10.824947 6.069138 7.046543 22 C 6.069271 9.946340 11.620300 6.955148 7.955143 23 C 6.759253 10.210652 11.199102 6.757364 7.996143 24 C 6.292592 9.301365 9.893382 5.599380 7.131758 25 C 4.977813 7.982410 8.956743 4.461400 6.108651 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922373 2.342254 3.607692 4.795954 4.704997 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998601 6.913347 6.802452 4.783940 3.123112 33 H 6.772225 3.405398 5.056465 4.298941 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239777 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419137 8.734481 11.356801 6.573338 7.301458 38 H 6.765954 10.809612 12.669864 7.977461 8.806257 39 H 7.118197 9.740000 9.730064 5.786200 7.456144 40 H 4.921977 7.361052 7.945273 3.610322 5.606829 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595522 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435040 44 H 4.146932 2.310669 6.149665 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648769 5.471444 2.622216 5.176641 47 H 3.462244 4.386564 6.570012 3.939971 5.954553 48 H 4.608827 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176008 11.265204 7.627344 0.000000 10 C 1.320821 1.357194 5.735718 9.952232 0.000000 11 C 2.201448 1.321481 5.662894 11.335478 2.085588 12 C 2.431634 3.599816 3.369514 10.035490 3.470106 13 C 3.293711 4.409001 2.965450 10.001892 4.286420 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169194 10.357340 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981745 17 C 6.028744 8.035899 2.305422 7.756029 7.344524 18 C 5.241283 7.365352 1.377538 6.858447 6.547155 19 C 8.243397 10.390252 6.482229 1.162473 9.104502 20 C 5.629725 7.866688 2.461138 5.389760 6.853451 21 C 6.546831 8.798522 3.730683 4.829848 7.727126 22 C 7.270000 9.520746 4.875019 3.508327 8.343020 23 C 7.189886 9.401028 5.085713 2.591209 8.169788 24 C 6.363050 8.532385 4.248312 3.508925 7.344440 25 C 5.530394 7.726398 2.867737 4.831033 6.645109 26 C 4.018409 4.363597 4.421631 11.335526 4.647800 27 C 4.390742 4.473071 5.177745 11.501342 4.770321 28 C 5.474850 5.047115 6.527006 12.814546 5.615788 29 C 6.166513 5.501608 7.202099 13.905515 6.288478 30 C 5.908062 5.408615 6.683597 13.778472 6.195503 31 C 4.902780 4.859089 5.358745 12.559740 5.424609 32 H 2.100201 2.150279 6.356491 9.657257 1.081898 33 H 3.230222 2.148906 6.155658 12.278857 3.145697 34 H 3.253207 5.037146 1.906146 8.155997 4.393946 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898647 8.925597 3.349417 7.712827 8.198733 37 H 6.918955 9.124512 4.072009 5.633689 8.123644 38 H 8.103324 10.334965 5.833619 3.490891 9.145118 39 H 6.619407 8.676172 4.888210 3.492344 7.480150 40 H 5.114992 7.205245 2.520749 5.645390 6.206293 41 H 4.182225 4.544558 4.920422 10.692764 4.576309 42 H 7.113791 6.226978 8.275438 14.906971 7.113133 43 H 6.704929 6.078240 7.445182 14.691915 6.964361 44 H 3.259530 3.955643 4.080142 10.965265 4.116266 45 H 2.520537 4.186044 2.760345 9.209023 3.749202 46 H 5.634719 6.959105 2.985591 9.629329 6.662574 47 H 6.634062 7.914755 3.468624 10.539989 7.738554 48 H 6.076980 6.932220 4.175830 11.318491 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669242 4.379704 4.263925 3.667474 4.342976 19 C 10.374134 8.959118 8.918851 8.913628 9.256476 20 C 7.385882 5.359523 5.276053 4.929758 5.473959 21 C 8.379116 6.405312 6.522875 6.142223 6.763217 22 C 9.258544 7.483790 7.588470 7.339785 7.878760 23 C 9.256360 7.670940 7.620078 7.537317 7.927658 24 C 8.367435 6.824743 6.587924 6.593405 6.867903 25 C 7.389831 5.626443 5.332761 5.231843 5.558176 26 C 3.299684 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661341 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081902 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585268 4.860603 5.904215 34 H 4.396477 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624910 6.561747 6.816848 6.309127 7.040358 38 H 10.098239 8.346799 8.551327 8.271061 8.857051 39 H 8.614540 7.279944 6.928154 7.069163 7.210622 40 H 6.836701 5.136352 4.614102 4.607223 4.787243 41 H 4.017990 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068403 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527861 6.852907 6.606898 11.480080 7.760466 32 H 6.767809 7.946085 7.060205 8.903360 7.156351 33 H 5.721306 7.616508 7.214020 11.287453 8.078929 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515006 8.776599 8.662070 13.615029 9.866118 44 H 3.376874 5.133297 5.001510 9.872618 6.121871 45 H 2.554099 3.920870 3.531981 8.118960 4.475595 46 H 2.763860 4.791782 4.182565 8.565562 5.078199 47 H 2.689353 4.480414 4.393033 9.430161 5.579019 48 H 3.434340 5.703709 5.399250 10.233839 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070253 9.022088 7.912764 6.702742 27 C 8.693416 9.600037 9.352073 8.129145 7.045225 28 C 10.076178 10.982950 10.710595 9.465844 8.406513 29 C 10.839118 11.845539 11.699429 10.509336 9.368656 30 C 10.323069 11.429508 11.446310 10.350887 9.121101 31 C 8.969703 10.100045 10.178342 9.135334 7.873684 32 H 7.939380 8.388135 8.110566 7.339034 6.830711 33 H 9.098605 10.063127 10.119278 9.214218 8.156445 34 H 5.101214 5.995520 5.840262 4.722357 3.528243 35 H 6.800789 8.069979 8.397440 7.540845 6.166309 36 H 2.928300 4.248917 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657045 7.382048 6.399452 42 H 11.916411 12.911784 12.736760 11.526092 10.407408 43 H 11.054617 12.213257 12.313020 11.263451 10.001027 44 H 7.088679 8.245773 8.555160 7.777030 6.541179 45 H 5.419224 6.517938 6.812315 6.091334 4.901681 46 H 6.433291 7.420275 7.299576 6.144502 4.914663 47 H 6.774067 7.930398 8.086415 7.124042 5.812602 48 H 7.826017 8.928282 8.927710 7.816112 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418577 7.181765 7.195445 33 H 3.147789 3.670843 4.079440 4.070100 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335465 9.140075 10.509866 11.159186 10.518682 38 H 10.049664 10.625017 12.010139 12.843349 12.381210 39 H 8.134275 8.165554 9.447864 10.583823 10.567434 40 H 5.881503 6.107375 7.446204 8.457415 8.301879 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221129 47 H 4.004046 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187453 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025314 4.971967 0.000000 35 H 2.829409 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751254 8.539575 5.213683 5.205115 37 H 9.141898 8.402537 9.278345 5.631262 6.814861 38 H 11.035686 9.148345 10.905961 7.020153 8.938928 39 H 9.429380 7.385276 9.487240 5.010289 8.078604 40 H 7.113877 6.458802 7.565508 2.740241 5.624274 41 H 3.368889 5.262721 4.234596 3.170632 4.520337 42 H 3.389604 7.961748 4.837076 6.929716 6.060440 43 H 2.135748 7.984879 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677121 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246115 7.405611 6.244752 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870490 5.725149 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305494 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801810 10.083005 7.316520 5.416465 42 H 11.087516 12.242316 13.914897 11.559062 9.476009 43 H 9.723337 11.167036 13.133730 11.532217 9.223541 44 H 6.023972 7.103697 9.055118 8.290416 6.096598 45 H 4.826023 5.525797 7.338633 6.660706 4.587136 46 H 5.803189 6.868351 8.444973 6.372312 4.036963 47 H 5.371117 6.958257 8.858589 7.544012 5.157532 48 H 6.700440 8.105764 9.917402 8.081601 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393295 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613446345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3140 1503. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 0.000000547 0.000000269 2 9 0.000000337 0.000001038 0.000000628 3 9 -0.000000291 0.000000489 -0.000000050 4 8 -0.000000067 -0.000000033 -0.000000092 5 7 0.000000571 -0.000000288 0.000000491 6 7 0.000000553 -0.000000405 0.000000258 7 7 0.000001131 -0.000000442 0.000000587 8 7 -0.000000106 0.000000016 -0.000000209 9 7 -0.000000471 -0.000002018 -0.000001132 10 6 0.000000816 -0.000000636 0.000000268 11 6 0.000000723 -0.000000094 0.000000614 12 6 0.000000481 0.000000219 0.000000361 13 6 0.000000014 0.000000356 0.000000174 14 6 -0.000000151 0.000000544 0.000000112 15 6 -0.000000557 0.000000820 -0.000000091 16 6 -0.000000196 0.000000420 0.000000094 17 6 -0.000000144 0.000000169 0.000000023 18 6 -0.000000168 -0.000000106 -0.000000163 19 6 -0.000000364 -0.000001706 -0.000000910 20 6 -0.000000183 -0.000000556 -0.000000398 21 6 -0.000000136 -0.000000720 -0.000000331 22 6 -0.000000221 -0.000001111 -0.000000524 23 6 -0.000000267 -0.000001356 -0.000000728 24 6 -0.000000416 -0.000001103 -0.000000764 25 6 -0.000000414 -0.000000690 -0.000000610 26 6 0.000000021 0.000000552 0.000000202 27 6 -0.000000138 0.000000416 0.000000073 28 6 -0.000000193 0.000000667 0.000000109 29 6 0.000000003 0.000000967 0.000000360 30 6 0.000000136 0.000001114 0.000000569 31 6 0.000000119 0.000000932 0.000000456 32 1 0.000000848 -0.000001017 0.000000250 33 1 0.000000788 0.000000275 0.000000645 34 1 -0.000000153 -0.000000119 -0.000000130 35 1 -0.000000002 0.000000880 0.000000318 36 1 -0.000000046 0.000000115 -0.000000000 37 1 0.000000044 -0.000000608 -0.000000189 38 1 -0.000000087 -0.000001268 -0.000000524 39 1 -0.000000559 -0.000001269 -0.000000926 40 1 -0.000000449 -0.000000588 -0.000000560 41 1 -0.000000252 0.000000156 -0.000000114 42 1 -0.000000041 0.000001144 0.000000407 43 1 0.000000249 0.000001396 0.000000711 44 1 0.000000576 0.000000427 0.000000613 45 1 0.000000457 0.000000008 0.000000321 46 1 -0.000000652 0.000000532 -0.000000288 47 1 -0.000000650 0.000000971 -0.000000127 48 1 -0.000000553 0.000000963 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000592 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 0.000000033 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= 6.50D-11 DEPred=-1.21D-11 R=-5.37D+00 Trust test=-5.37D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.29900850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53645 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54052 -0.00000 0.00000 -0.00002 -0.00002 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00002 -0.00002 -2.64521 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 0.00000 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0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.102830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695307 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111864 11.203954 5.090588 6 7 0 2.122268 10.931487 5.941119 7 7 0 2.691579 12.622675 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765484 4.212473 11.970505 10 6 0 3.042668 11.807024 5.579363 11 6 0 1.468314 12.209217 4.271950 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342783 4.378979 15 6 0 -1.366040 7.118864 3.456112 16 6 0 -1.475981 7.894156 5.808423 17 6 0 -2.183961 7.277344 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980418 4.692548 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115381 6.360371 10.059261 22 6 0 0.815461 5.786744 10.908716 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268725 5.360297 9.011660 25 6 0 1.328101 5.933285 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299768 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999945 11.861946 6.080469 33 1 0 0.813915 12.605641 3.508064 34 1 0 0.898237 7.980068 5.329392 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733959 7.069975 8.957255 37 1 0 -1.029281 6.767048 10.479597 38 1 0 0.623737 5.734224 11.974962 39 1 0 3.197137 4.969694 8.608947 40 1 0 1.518978 5.987423 7.104995 41 1 0 1.958257 8.675599 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084454 4.839069 45 1 0 -0.251448 10.109602 6.148625 46 1 0 -0.485089 6.498892 3.638101 47 1 0 -2.260446 6.516998 3.635714 48 1 0 -1.365590 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879327 5.595377 2.844134 0.000000 6 N 5.930892 5.179778 6.186012 3.081556 1.348539 7 N 7.626730 5.320062 5.638804 4.495296 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683480 13.136325 9.004437 10.161485 10 C 7.211361 5.838237 6.160418 4.060323 2.081009 11 C 6.590737 4.012943 5.245916 3.808213 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919596 18 C 2.540648 6.346717 8.770317 4.068561 5.337432 19 C 8.183197 11.567644 12.237234 7.970463 9.162638 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721846 10.824957 6.069151 7.046570 22 C 6.069271 9.946353 11.620308 6.955159 7.955163 23 C 6.759254 10.210654 11.199099 6.757363 7.996136 24 C 6.292594 9.301354 9.893366 5.599365 7.131722 25 C 4.977815 7.982398 8.956727 4.461382 6.108613 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684556 3.675214 32 H 7.998598 6.913358 6.802473 4.783937 3.123112 33 H 6.772244 3.405411 5.056431 4.298919 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843336 37 H 4.419135 8.734510 11.356821 6.573362 7.301511 38 H 6.765952 10.809632 12.669879 7.977478 8.806294 39 H 7.118199 9.739979 9.730037 5.786173 7.456085 40 H 4.921981 7.361029 7.945244 3.610284 5.606761 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364058 2.554662 4.507654 5.765366 5.435048 44 H 4.146949 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471439 2.622217 5.176638 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877590 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430438 0.000000 9 N 9.175991 11.265176 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952205 0.000000 11 C 2.201448 1.321481 5.662887 11.335460 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357343 6.776706 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035904 2.305422 7.756031 7.344522 18 C 5.241276 7.365347 1.377538 6.858448 6.547147 19 C 8.243382 10.390228 6.482230 1.162473 9.104476 20 C 5.629716 7.866678 2.461138 5.389761 6.853437 21 C 6.546852 8.798547 3.730687 4.829849 7.727147 22 C 7.270017 9.520763 4.875022 3.508328 8.343034 23 C 7.189872 9.401007 5.085714 2.591209 8.169765 24 C 6.363005 8.532327 4.248310 3.508925 7.344382 25 C 5.530347 7.726343 2.867733 4.831033 6.645052 26 C 4.018421 4.363596 4.421631 11.335524 4.647808 27 C 4.390758 4.473063 5.177744 11.501338 4.770330 28 C 5.474869 5.047112 6.527005 12.814543 5.615802 29 C 6.166531 5.501613 7.202098 13.905512 6.288495 30 C 5.908077 5.408625 6.683597 13.778471 6.195519 31 C 4.902792 4.859097 5.358745 12.559739 5.424621 32 H 2.100200 2.150279 6.356476 9.657222 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253204 5.037129 1.906144 8.155995 4.393935 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898644 8.925605 3.349417 7.712831 8.198732 37 H 6.919003 9.124569 4.072017 5.633688 8.123696 38 H 8.103357 10.335003 5.833623 3.490891 9.145152 39 H 6.619337 8.676084 4.888206 3.492345 7.480062 40 H 5.114913 7.205155 2.520741 5.645390 6.206202 41 H 4.182241 4.544543 4.920420 10.692760 4.576314 42 H 7.113809 6.226984 8.275438 14.906968 7.113151 43 H 6.704942 6.078255 7.445182 14.691914 6.964378 44 H 3.259528 3.955648 4.080147 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209027 3.749200 46 H 5.634722 6.959092 2.985594 9.629333 6.662570 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076987 6.932216 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669243 4.379710 4.263928 3.667474 4.342975 19 C 10.374118 8.959118 8.918851 8.913629 9.256479 20 C 7.385877 5.359528 5.276055 4.929758 5.473959 21 C 8.379145 6.405340 6.522890 6.142228 6.763213 22 C 9.258565 7.483813 7.588483 7.339788 7.878756 23 C 9.256348 7.670942 7.620078 7.537318 7.927661 24 C 8.367389 6.824723 6.587911 6.593402 6.867910 25 C 7.389786 5.626421 5.332746 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904204 34 H 4.396462 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125453 5.740524 5.870939 4.948540 5.668877 37 H 8.624968 6.561795 6.816875 6.309136 7.040350 38 H 10.098279 8.346834 8.551346 8.271067 8.857045 39 H 8.614468 7.279909 6.928131 7.069157 7.210633 40 H 6.836624 5.136307 4.614071 4.607216 4.787258 41 H 4.017971 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088215 31 C 4.527862 6.852911 6.606900 11.480079 7.760468 32 H 6.767801 7.946078 7.060192 8.903328 7.156333 33 H 5.721309 7.616524 7.214024 11.287440 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866119 44 H 3.376882 5.133313 5.001521 9.872622 6.121881 45 H 2.554099 3.920880 3.531988 8.118964 4.475603 46 H 2.763860 4.791778 4.182565 8.565566 5.078199 47 H 2.689352 4.480405 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912750 6.702727 27 C 8.693428 9.600047 9.352071 8.129130 7.045209 28 C 10.076189 10.982959 10.710593 9.465829 8.406498 29 C 10.839131 11.845549 11.699428 10.509322 9.368642 30 C 10.323083 11.429519 11.446310 10.350874 9.121088 31 C 8.969717 10.100057 10.178342 9.135322 7.873671 32 H 7.939397 8.388145 8.110538 7.338967 6.830648 33 H 9.098636 10.063151 10.119269 9.214177 8.156405 34 H 5.101225 5.995529 5.840261 4.722344 3.528226 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657042 7.382032 6.399435 42 H 11.916424 12.911794 12.736759 11.526078 10.407394 43 H 11.054631 12.213269 12.313020 11.263439 10.001015 44 H 7.088711 8.245800 8.555166 7.777015 6.541163 45 H 5.419256 6.517965 6.812320 6.091317 4.901661 46 H 6.433286 7.420272 7.299579 6.144512 4.914674 47 H 6.774053 7.930387 8.086416 7.124054 5.812615 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600741 6.418597 7.181786 7.195464 33 H 3.147772 3.670813 4.079411 4.070080 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210504 37 H 8.335490 9.140098 10.509888 11.159210 10.518708 38 H 10.049682 10.625033 12.010155 12.843366 12.381229 39 H 8.134251 8.165528 9.447838 10.583798 10.567411 40 H 5.881474 6.107345 7.446175 8.457388 8.301854 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971949 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751248 8.539595 5.213684 5.205115 37 H 9.141925 8.402585 9.278406 5.631283 6.814872 38 H 11.035705 9.148377 10.906003 7.020168 8.938935 39 H 9.429357 7.385176 9.487173 5.010266 8.078597 40 H 7.113851 6.458705 7.565437 2.740204 5.624266 41 H 3.368889 5.262732 4.234562 3.170632 4.520337 42 H 3.389604 7.961772 4.837057 6.929716 6.060441 43 H 2.135748 7.984898 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598880 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244734 2.639685 3.062175 47 H 4.424435 8.587071 6.821992 3.871227 2.512316 48 H 3.062601 7.870495 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801831 10.083020 7.316492 5.416431 42 H 11.087517 12.242340 13.914914 11.559037 9.475983 43 H 9.723341 11.167063 13.133750 11.532195 9.223517 44 H 6.023989 7.103750 9.055157 8.290386 6.096560 45 H 4.826033 5.525850 7.338671 6.660674 4.587093 46 H 5.803184 6.868342 8.444967 6.372327 4.036984 47 H 5.371108 6.958235 8.858573 7.544032 5.157559 48 H 6.700435 8.105759 9.917398 8.081610 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056408 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615374446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000024 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2421 2211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2121 320. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000086 0.000000620 0.000000159 2 9 0.000000285 0.000001073 0.000000645 3 9 -0.000000329 0.000000509 -0.000000026 4 8 -0.000000147 0.000000019 -0.000000086 5 7 0.000000623 0.000000031 0.000000321 6 7 0.000000767 -0.000000677 0.000000333 7 7 0.000000699 -0.000000440 0.000000532 8 7 -0.000000230 -0.000000005 -0.000000039 9 7 -0.000000478 -0.000002004 -0.000001130 10 6 0.000000832 -0.000000668 0.000000358 11 6 0.000000896 0.000000029 0.000000489 12 6 0.000000368 0.000000118 0.000000408 13 6 0.000000076 0.000000288 0.000000147 14 6 -0.000000145 0.000000666 0.000000137 15 6 -0.000000510 0.000000750 -0.000000099 16 6 -0.000000080 0.000000360 -0.000000009 17 6 0.000000022 0.000000124 -0.000000010 18 6 -0.000000128 -0.000000164 -0.000000114 19 6 -0.000000151 -0.000001874 -0.000000732 20 6 -0.000000232 -0.000000519 -0.000000310 21 6 -0.000000092 -0.000000705 -0.000000461 22 6 -0.000000277 -0.000001031 -0.000000499 23 6 -0.000000478 -0.000001220 -0.000000838 24 6 -0.000000443 -0.000001128 -0.000000952 25 6 -0.000000430 -0.000000746 -0.000000534 26 6 0.000000018 0.000000575 0.000000252 27 6 -0.000000129 0.000000435 0.000000037 28 6 -0.000000127 0.000000615 0.000000143 29 6 -0.000000041 0.000000999 0.000000370 30 6 0.000000150 0.000001129 0.000000489 31 6 0.000000181 0.000000901 0.000000467 32 1 0.000000884 -0.000001017 0.000000276 33 1 0.000000836 0.000000202 0.000000756 34 1 -0.000000146 -0.000000108 -0.000000174 35 1 -0.000000022 0.000000851 0.000000323 36 1 -0.000000003 0.000000119 0.000000031 37 1 0.000000066 -0.000000549 -0.000000190 38 1 -0.000000036 -0.000001245 -0.000000506 39 1 -0.000000563 -0.000001318 -0.000000896 40 1 -0.000000483 -0.000000614 -0.000000571 41 1 -0.000000241 0.000000154 -0.000000131 42 1 -0.000000037 0.000001140 0.000000411 43 1 0.000000248 0.000001392 0.000000724 44 1 0.000000565 0.000000423 0.000000560 45 1 0.000000450 0.000000025 0.000000382 46 1 -0.000000677 0.000000532 -0.000000296 47 1 -0.000000672 0.000000969 -0.000000119 48 1 -0.000000555 0.000000984 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000054 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= -1.18D-11 DEPred=-1.10D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-6.37739218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.073243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976551 6.695302 2 9 0 -1.994933 10.815058 2.800228 3 9 0 2.386837 9.360422 -0.036200 4 8 0 1.081054 8.426428 4.479427 5 7 0 1.111850 11.203958 5.090589 6 7 0 2.122271 10.931487 5.941099 7 7 0 2.691536 12.622716 4.553008 8 7 0 -0.489683 7.380868 6.490435 9 7 0 3.765473 4.212455 11.970507 10 6 0 3.042652 11.807047 5.579351 11 6 0 1.468274 12.209245 4.271969 12 6 0 -0.110369 10.433903 5.116129 13 6 0 -0.055270 9.193675 4.184159 14 6 0 -1.352870 8.342771 4.378972 15 6 0 -1.366024 7.118852 3.456105 16 6 0 -1.475977 7.894144 5.808416 17 6 0 -2.183955 7.277348 8.050466 18 6 0 -0.864671 7.031820 7.769169 19 6 0 2.980409 4.692533 11.260194 20 6 0 0.122899 6.437259 8.679395 21 6 0 -0.115349 6.360439 10.059269 22 6 0 0.815491 5.786809 10.908725 23 6 0 2.015183 5.282238 10.387341 24 6 0 2.268688 5.360217 9.011650 25 6 0 1.328068 5.933209 8.170909 26 6 0 0.068885 9.646685 2.734786 27 6 0 1.185288 9.289565 1.978185 28 6 0 1.299780 9.720101 0.665693 29 6 0 0.335912 10.505884 0.054373 30 6 0 -0.782580 10.869140 0.796873 31 6 0 -0.895169 10.438612 2.108434 32 1 0 3.999935 11.861972 6.080444 33 1 0 0.813857 12.605677 3.508102 34 1 0 0.898242 7.980059 5.329390 35 1 0 -2.211521 8.977185 4.142395 36 1 0 -2.733952 7.069983 8.957255 37 1 0 -1.029219 6.767178 10.479609 38 1 0 0.623793 5.734345 11.974978 39 1 0 3.197073 4.969556 8.608932 40 1 0 1.518920 5.987294 7.104976 41 1 0 1.958269 8.675609 2.423281 42 1 0 0.459455 10.823643 -0.974772 43 1 0 -1.569417 11.481995 0.371148 44 1 0 -0.941501 11.084436 4.839078 45 1 0 -0.251446 10.109588 6.148629 46 1 0 -0.485073 6.498883 3.638099 47 1 0 -2.260430 6.516983 3.635701 48 1 0 -1.365569 7.427186 2.407761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441297 3.879317 5.595372 2.844142 0.000000 6 N 5.930892 5.179768 6.185980 3.081549 1.348539 7 N 7.626714 5.320043 5.638815 4.495320 2.190268 8 N 2.553706 5.260900 7.402025 2.757637 4.374985 9 N 9.342828 12.683480 13.136332 9.004441 10.161501 10 C 7.211356 5.838221 6.160396 4.060331 2.081009 11 C 6.590715 4.012927 5.245939 3.808239 1.344537 12 C 4.083908 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712560 3.806263 5.595068 2.957216 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333729 9.519743 4.973227 5.919584 18 C 2.540648 6.346712 8.770318 4.068560 5.337430 19 C 8.183196 11.567643 12.237240 7.970466 9.162652 20 C 3.979691 7.629872 9.467412 4.744953 6.048055 21 C 4.695276 8.721820 10.824940 6.069128 7.046522 22 C 6.069272 9.946330 11.620293 6.955140 7.955126 23 C 6.759252 10.210652 11.199103 6.757364 7.996146 24 C 6.292590 9.301372 9.893391 5.599390 7.131781 25 C 4.977811 7.982418 8.956753 4.461412 6.108675 26 C 5.260829 2.372493 3.623977 2.357390 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654771 28 C 7.588152 4.075574 1.343024 4.033113 4.670852 29 C 7.835307 3.614989 2.350868 4.945754 5.143235 30 C 6.922370 2.342254 3.607692 4.795954 4.704994 31 C 5.602066 1.352690 4.066142 3.684555 3.675205 32 H 7.998599 6.913342 6.802439 4.783941 3.123112 33 H 6.772213 3.405393 5.056484 4.298953 2.134920 34 H 4.097112 4.775389 5.736799 0.977293 3.239780 35 H 2.843509 2.286067 6.225145 3.355290 4.111251 36 H 2.447742 7.244358 10.599567 6.036982 6.843321 37 H 4.419138 8.734462 11.356786 6.573320 7.301420 38 H 6.765955 10.809598 12.669852 7.977448 8.806229 39 H 7.118195 9.740013 9.730082 5.786217 7.456183 40 H 4.921974 7.361068 7.945293 3.610348 5.606875 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112190 43 H 7.364052 2.554662 4.507654 5.765365 5.435036 44 H 4.146921 2.310669 6.149666 3.359328 2.072147 45 H 3.494172 3.840472 6.765641 2.719342 2.043446 46 H 4.204455 4.648771 5.471448 2.622216 5.176642 47 H 3.462251 4.386565 6.570014 3.939970 5.954553 48 H 4.608831 3.468113 4.877591 3.358012 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441956 6.430455 0.000000 9 N 9.176016 11.265217 7.627345 0.000000 10 C 1.320821 1.357194 5.735724 9.952245 0.000000 11 C 2.201448 1.321481 5.662898 11.335487 2.085588 12 C 2.431635 3.599816 3.369514 10.035490 3.470107 13 C 3.293709 4.409004 2.965450 10.001893 4.286420 14 C 4.606332 5.891132 2.475606 10.044319 5.723874 15 C 5.734072 6.925280 3.169193 10.357338 6.776708 16 C 4.710674 6.426789 1.304369 8.888138 5.981747 17 C 6.028743 8.035894 2.305422 7.756029 7.344523 18 C 5.241285 7.365352 1.377538 6.858447 6.547158 19 C 8.243405 10.390264 6.482229 1.162473 9.104514 20 C 5.629728 7.866692 2.461138 5.389760 6.853456 21 C 6.546812 8.798501 3.730680 4.829849 7.727107 22 C 7.269985 9.520730 4.875017 3.508328 8.343005 23 C 7.189892 9.401038 5.085713 2.591209 8.169798 24 C 6.363079 8.532420 4.248314 3.508925 7.344476 25 C 5.530424 7.726432 2.867739 4.831033 6.645145 26 C 4.018402 4.363599 4.421631 11.335526 4.647796 27 C 4.390733 4.473074 5.177745 11.501343 4.770316 28 C 5.474839 5.047116 6.527007 12.814548 5.615780 29 C 6.166503 5.501605 7.202099 13.905517 6.288469 30 C 5.908055 5.408610 6.683597 13.778473 6.195495 31 C 4.902774 4.859085 5.358745 12.559741 5.424603 32 H 2.100201 2.150279 6.356498 9.657273 1.081898 33 H 3.230222 2.148906 6.155661 12.278865 3.145697 34 H 3.253208 5.037155 1.906146 8.155998 4.393952 35 H 5.082951 6.123599 3.320578 10.941044 6.138346 36 H 6.898646 8.925590 3.349417 7.712825 8.198730 37 H 6.918918 9.124469 4.072004 5.633690 8.123605 38 H 8.103296 10.334933 5.833616 3.490891 9.145088 39 H 6.619453 8.676229 4.888213 3.492344 7.480207 40 H 5.115045 7.205303 2.520753 5.645391 6.206354 41 H 4.182216 4.544565 4.920423 10.692766 4.576305 42 H 7.113780 6.226974 8.275439 14.906973 7.113123 43 H 6.704922 6.078233 7.445182 14.691916 6.964353 44 H 3.259531 3.955641 4.080140 10.965264 4.116266 45 H 2.520540 4.186044 2.760344 9.209022 3.749204 46 H 5.634717 6.959112 2.985589 9.629326 6.662576 47 H 6.634062 7.914758 3.468623 10.539988 7.738555 48 H 6.076976 6.932223 4.175829 11.318489 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379728 1.552343 0.000000 14 C 4.787476 2.541662 1.563891 0.000000 15 C 5.883110 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206901 4.782671 4.811647 3.912250 4.669293 18 C 6.669240 4.379699 4.263923 3.667474 4.342977 19 C 10.374141 8.959117 8.918852 8.913628 9.256475 20 C 7.385883 5.359519 5.276052 4.929757 5.473959 21 C 8.379095 6.405292 6.522864 6.142220 6.763221 22 C 9.258528 7.483774 7.588462 7.339782 7.878762 23 C 9.256366 7.670939 7.620078 7.537316 7.927657 24 C 8.367463 6.824756 6.587933 6.593407 6.867897 25 C 7.389859 5.626458 5.332771 5.231845 5.558171 26 C 3.299688 2.514486 1.523586 2.534744 2.994862 27 C 3.723716 3.582587 2.532686 3.619729 3.661342 28 C 4.385141 4.722755 3.806953 4.766764 4.653966 29 C 4.687409 5.081901 4.350867 5.121836 5.093167 30 C 4.351841 4.392866 3.848359 4.420317 4.634283 31 C 3.660859 3.108402 2.562017 3.123681 3.613686 32 H 3.130573 4.456892 5.211564 6.628145 7.627441 33 H 1.081163 2.855966 3.585274 4.860606 5.904222 34 H 4.396486 2.661602 1.921875 2.470295 3.062315 35 H 4.899377 2.735878 2.167494 1.093495 2.153894 36 H 8.125431 5.740505 5.870933 4.948541 5.668887 37 H 8.624869 6.561713 6.816829 6.309121 7.040364 38 H 10.098209 8.346775 8.551313 8.271057 8.857056 39 H 8.614586 7.279968 6.928170 7.069167 7.210614 40 H 6.836752 5.136383 4.614123 4.607228 4.787232 41 H 4.018001 3.823910 2.724596 3.859941 3.813284 42 H 5.519593 6.129900 5.434732 6.172668 6.057270 43 H 4.997285 5.073673 4.697669 5.095515 5.347461 44 H 2.719158 1.091206 2.188447 2.810276 4.221219 45 H 3.299674 1.091393 2.176355 2.732482 4.175700 46 H 6.068410 4.220114 2.782952 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862937 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594640 2.534340 1.468778 4.227287 0.000000 21 C 4.719461 3.025747 2.501358 3.715892 1.402396 22 C 5.975352 4.403184 3.772242 2.451090 2.423361 23 C 6.322721 5.203288 4.267250 1.428736 2.798551 24 C 5.541120 4.942196 3.762441 2.451183 2.423804 25 C 4.158041 3.762383 2.485246 3.716610 1.401805 26 C 3.860726 6.240633 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846705 8.739653 29 C 6.573670 8.983913 8.545677 12.898017 9.538873 30 C 5.869154 8.214587 7.958936 12.719735 9.088213 31 C 4.527861 6.852905 6.606896 11.480080 7.760465 32 H 6.767812 7.946085 7.060209 8.903376 7.156359 33 H 5.721305 7.616498 7.214016 11.287459 8.078928 34 H 2.423585 4.171091 3.155875 7.093497 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215223 6.603766 2.939242 37 H 4.825939 2.737594 2.728295 4.581549 2.162636 38 H 6.862962 5.066172 4.646267 2.673935 3.406736 39 H 6.183325 5.881603 4.632052 2.674487 3.407296 40 H 3.779756 4.033544 2.685832 4.591099 2.151775 41 H 4.885066 7.125894 6.264945 9.746830 6.893312 42 H 7.638030 10.050809 9.622252 13.915464 10.609269 43 H 6.515005 8.776596 8.662068 13.615030 9.866117 44 H 3.376870 5.133287 5.001503 9.872616 6.121866 45 H 2.554098 3.920862 3.531975 8.118958 4.475591 46 H 2.763860 4.791784 4.182566 8.565559 5.078198 47 H 2.689354 4.480419 4.393035 9.430160 5.579020 48 H 3.434340 5.703712 5.399251 10.233838 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030031 9.070245 9.022088 7.912772 6.702752 27 C 8.693408 9.600030 9.352074 8.129155 7.045235 28 C 10.076169 10.982943 10.710596 9.465853 8.406523 29 C 10.839109 11.845531 11.699430 10.509345 9.368665 30 C 10.323059 11.429499 11.446310 10.350895 9.121110 31 C 8.969692 10.100037 10.178341 9.135342 7.873693 32 H 7.939362 8.388121 8.110580 7.339074 6.830750 33 H 9.098583 10.063110 10.119282 9.214243 8.156470 34 H 5.101205 5.995513 5.840263 4.722366 3.528254 35 H 6.800786 8.069976 8.397440 7.540847 6.166312 36 H 2.928304 4.248919 5.272140 5.287028 4.290757 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244283 9.036252 8.657046 7.382058 6.399463 42 H 11.916403 12.911776 12.736761 11.526100 10.407417 43 H 11.054607 12.213249 12.313020 11.263458 10.001035 44 H 7.088658 8.245756 8.555157 7.777041 6.541191 45 H 5.419201 6.517920 6.812312 6.091346 4.901696 46 H 6.433295 7.420277 7.299573 6.144495 4.914655 47 H 6.774076 7.930405 8.086415 7.124033 5.812592 48 H 7.826019 8.928283 8.927708 7.816107 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617302 5.600719 6.418566 7.181753 7.195435 33 H 3.147799 3.670860 4.079457 4.070111 3.593736 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294821 8.306287 9.593963 10.024510 9.210498 37 H 8.335447 9.140059 10.509850 11.159169 10.518664 38 H 10.049651 10.625005 12.010127 12.843336 12.381197 39 H 8.134291 8.165571 9.447880 10.583839 10.567449 40 H 5.881523 6.107396 7.446224 8.457433 8.301897 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985971 4.051053 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321371 3.651482 4.732562 5.438122 5.221132 47 H 4.004046 4.723085 5.635247 5.956361 5.402245 48 H 2.662852 3.187453 3.923818 4.232240 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462574 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025319 4.971977 0.000000 35 H 2.829408 7.117599 4.766676 3.474743 0.000000 36 H 7.850805 8.751253 8.539562 5.213682 5.205116 37 H 9.141879 8.402498 9.278303 5.631247 6.814854 38 H 11.035672 9.148316 10.905930 7.020143 8.938924 39 H 9.429395 7.385340 9.487283 5.010305 8.078609 40 H 7.113894 6.458866 7.565555 2.740267 5.624280 41 H 3.368889 5.262714 4.234614 3.170632 4.520337 42 H 3.389604 7.961734 4.837087 6.929716 6.060439 43 H 2.135748 7.984868 4.096722 6.552637 4.572601 44 H 2.806359 5.153964 2.677116 3.641733 2.557113 45 H 4.104365 4.598885 3.786517 2.554961 3.024765 46 H 4.246118 7.405611 6.244763 2.639680 3.062176 47 H 4.424438 8.587075 6.822002 3.871225 2.512314 48 H 3.062606 7.870487 5.725157 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305507 0.000000 38 H 4.707975 2.456690 0.000000 39 H 6.301601 4.959075 4.305455 0.000000 40 H 4.763410 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801795 10.082994 7.316538 5.416487 42 H 11.087515 12.242300 13.914884 11.559078 9.476027 43 H 9.723334 11.167018 13.133717 11.532232 9.223557 44 H 6.023961 7.103661 9.055092 8.290438 6.096625 45 H 4.826014 5.525760 7.338606 6.660729 4.587167 46 H 5.803192 6.868357 8.444978 6.372301 4.036948 47 H 5.371124 6.958272 8.858601 7.543997 5.157512 48 H 6.700444 8.105767 9.917405 8.081594 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490535 6.393299 6.056416 4.762140 4.403922 47 H 4.891527 6.870339 5.982152 4.904010 4.822616 48 H 3.550591 5.129149 4.542117 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612760421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000042 0.000010 -0.000017 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 2841 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3140 1503. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 0.000000535 0.000000288 2 9 0.000000363 0.000001023 0.000000616 3 9 -0.000000278 0.000000481 -0.000000059 4 8 -0.000000067 -0.000000031 -0.000000082 5 7 0.000000660 -0.000000324 0.000000561 6 7 0.000000415 -0.000000329 0.000000195 7 7 0.000001231 -0.000000373 0.000000512 8 7 -0.000000070 0.000000001 -0.000000197 9 7 -0.000000442 -0.000002042 -0.000001107 10 6 0.000000794 -0.000000704 0.000000311 11 6 0.000000598 -0.000000195 0.000000656 12 6 0.000000556 0.000000268 0.000000343 13 6 0.000000007 0.000000390 0.000000175 14 6 -0.000000146 0.000000491 0.000000093 15 6 -0.000000575 0.000000845 -0.000000091 16 6 -0.000000290 0.000000440 0.000000140 17 6 -0.000000143 0.000000178 0.000000021 18 6 -0.000000158 -0.000000078 -0.000000231 19 6 -0.000000525 -0.000001591 -0.000001050 20 6 -0.000000175 -0.000000551 -0.000000453 21 6 -0.000000096 -0.000000748 -0.000000261 22 6 -0.000000139 -0.000001156 -0.000000549 23 6 -0.000000229 -0.000001379 -0.000000728 24 6 -0.000000423 -0.000001105 -0.000000629 25 6 -0.000000388 -0.000000697 -0.000000590 26 6 0.000000032 0.000000536 0.000000188 27 6 -0.000000151 0.000000409 0.000000098 28 6 -0.000000203 0.000000679 0.000000089 29 6 0.000000020 0.000000956 0.000000350 30 6 0.000000113 0.000001115 0.000000613 31 6 0.000000097 0.000000941 0.000000450 32 1 0.000000879 -0.000001008 0.000000262 33 1 0.000000805 0.000000295 0.000000636 34 1 -0.000000146 -0.000000130 -0.000000119 35 1 0.000000006 0.000000888 0.000000320 36 1 -0.000000082 0.000000111 0.000000006 37 1 0.000000018 -0.000000626 -0.000000183 38 1 -0.000000101 -0.000001279 -0.000000553 39 1 -0.000000577 -0.000001243 -0.000000928 40 1 -0.000000432 -0.000000578 -0.000000562 41 1 -0.000000263 0.000000158 -0.000000110 42 1 -0.000000043 0.000001147 0.000000400 43 1 0.000000250 0.000001397 0.000000703 44 1 0.000000578 0.000000421 0.000000643 45 1 0.000000459 0.000000006 0.000000285 46 1 -0.000000645 0.000000534 -0.000000286 47 1 -0.000000644 0.000000967 -0.000000131 48 1 -0.000000553 0.000000955 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000060 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= 3.32D-11 DEPred=-3.07D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.05771439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Quartic linear search produced a step of -0.76762. Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 -0.00000 0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 -0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 0.00000 -0.00000 2.73028 R10 2.49599 0.00000 -0.00000 0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 -0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 0.00000 2.19676 R16 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95533 0.00000 -0.00000 0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 -0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 0.00000 2.64903 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61844 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 0.00000 1.56489 A2 1.85605 0.00000 -0.00000 0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 -0.00000 0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 -0.00000 0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 -0.00000 0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 -0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 -0.00000 0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 -0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 -0.00000 0.00000 0.00000 1.94609 A28 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A29 1.88484 0.00000 -0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 -0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 -0.00000 0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 -0.00000 0.00000 1.93080 A36 1.89654 0.00000 -0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 -0.00000 0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 -0.00000 0.00000 -0.00000 1.88955 A39 1.98254 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0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 -0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A62 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A65 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 -0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 -0.00000 0.00000 2.04261 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 -0.00000 0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 0.00000 2.10178 A72 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 -0.00000 0.00000 2.07637 A74 2.13700 -0.00000 -0.00000 0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 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0.00000 -3.12469 D28 0.01364 -0.00000 -0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D30 0.92730 -0.00000 -0.00001 -0.00000 -0.00001 0.92729 D31 3.04348 -0.00000 -0.00001 -0.00000 -0.00001 3.04347 D32 -1.12613 -0.00000 -0.00001 -0.00000 -0.00001 -1.12614 D33 3.05567 -0.00000 -0.00001 -0.00000 -0.00001 3.05566 D34 -1.11134 -0.00000 -0.00001 -0.00000 -0.00001 -1.11134 D35 1.00224 -0.00000 -0.00001 -0.00000 -0.00001 1.00224 D36 -1.13918 -0.00000 -0.00001 -0.00000 -0.00001 -1.13918 D37 0.97700 0.00000 -0.00001 -0.00000 -0.00001 0.97700 D38 3.09058 -0.00000 -0.00001 -0.00000 -0.00001 3.09058 D39 -1.05418 0.00000 -0.00000 0.00000 -0.00000 -1.05419 D40 1.07412 -0.00000 -0.00000 0.00000 -0.00000 1.07412 D41 3.13850 0.00000 -0.00000 -0.00000 -0.00000 3.13849 D42 3.11861 -0.00000 -0.00000 0.00000 -0.00000 3.11861 D43 -1.03627 -0.00000 -0.00000 0.00000 -0.00000 -1.03627 D44 1.02811 0.00000 -0.00000 0.00000 -0.00000 1.02810 D45 1.01244 -0.00000 -0.00000 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0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 -0.00000 -0.00000 0.00000 0.00000 -3.12673 D102 0.01498 -0.00000 -0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 -0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 -0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 -0.00000 0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.402282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976563 6.695309 2 9 0 -1.994935 10.815061 2.800225 3 9 0 2.386826 9.360408 -0.036206 4 8 0 1.081050 8.426431 4.479427 5 7 0 1.111858 11.203955 5.090589 6 7 0 2.122264 10.931490 5.941118 7 7 0 2.691567 12.622685 4.553001 8 7 0 -0.489685 7.380875 6.490439 9 7 0 3.765480 4.212460 11.970503 10 6 0 3.042660 11.807033 5.579365 11 6 0 1.468304 12.209222 4.271953 12 6 0 -0.110368 10.433911 5.116124 13 6 0 -0.055274 9.193680 4.184158 14 6 0 -1.352874 8.342779 4.378976 15 6 0 -1.366034 7.118859 3.456111 16 6 0 -1.475979 7.894153 5.808421 17 6 0 -2.183955 7.277358 8.050472 18 6 0 -0.864672 7.031826 7.769173 19 6 0 2.980415 4.692538 11.260192 20 6 0 0.122899 6.437263 8.679397 21 6 0 -0.115373 6.360385 10.059263 22 6 0 0.815468 5.786756 10.908717 23 6 0 2.015187 5.282242 10.387340 24 6 0 2.268716 5.360276 9.011657 25 6 0 1.328094 5.933268 8.170917 26 6 0 0.068880 9.646684 2.734783 27 6 0 1.185281 9.289559 1.978182 28 6 0 1.299772 9.720091 0.665687 29 6 0 0.335904 10.505875 0.054367 30 6 0 -0.782586 10.869134 0.796868 31 6 0 -0.895174 10.438611 2.108430 32 1 0 3.999936 11.861957 6.080471 33 1 0 0.813902 12.605647 3.508070 34 1 0 0.898238 7.980066 5.329391 35 1 0 -2.211524 8.977195 4.142402 36 1 0 -2.733952 7.069997 8.957262 37 1 0 -1.029266 6.767076 10.479601 38 1 0 0.623750 5.734248 11.974965 39 1 0 3.197121 4.969659 8.608942 40 1 0 1.518965 5.987394 7.104990 41 1 0 1.958261 8.675603 2.423278 42 1 0 0.459445 10.823630 -0.974779 43 1 0 -1.569422 11.481990 0.371143 44 1 0 -0.941494 11.084449 4.839069 45 1 0 -0.251451 10.109599 6.148624 46 1 0 -0.485083 6.498889 3.638101 47 1 0 -2.260440 6.516991 3.635712 48 1 0 -1.365584 7.427191 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916174 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441296 3.879326 5.595376 2.844136 0.000000 6 N 5.930880 5.179778 6.186008 3.081556 1.348539 7 N 7.626715 5.320060 5.638807 4.495300 2.190268 8 N 2.553705 5.260901 7.402024 2.757638 4.374981 9 N 9.342829 12.683482 13.136328 9.004440 10.161493 10 C 7.211347 5.838235 6.160416 4.060325 2.081009 11 C 6.590722 4.012941 5.245919 3.808217 1.344537 12 C 4.083911 3.010027 5.825366 2.419676 1.444803 13 C 4.031218 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874927 2.437432 3.842867 15 C 3.712558 3.806260 5.595067 2.957219 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262273 17 C 1.713058 6.333732 9.519743 4.973228 5.919583 18 C 2.540648 6.346715 8.770317 4.068561 5.337429 19 C 8.183197 11.567646 12.237237 7.970466 9.162645 20 C 3.979691 7.629875 9.467411 4.744955 6.048053 21 C 4.695275 8.721842 10.824954 6.069147 7.046559 22 C 6.069271 9.946349 11.620306 6.955156 7.955157 23 C 6.759254 10.210655 11.199101 6.757364 7.996141 24 C 6.292593 9.301359 9.893373 5.599372 7.131738 25 C 4.977815 7.982403 8.956734 4.461390 6.108627 26 C 5.260830 2.372492 3.623977 2.357390 3.010435 27 C 6.418391 3.621696 2.346591 2.648033 3.654775 28 C 7.588152 4.075574 1.343024 4.033113 4.670858 29 C 7.835308 3.614989 2.350868 4.945754 5.143243 30 C 6.922372 2.342254 3.607692 4.795954 4.705003 31 C 5.602067 1.352690 4.066142 3.684555 3.675213 32 H 7.998586 6.913356 6.802471 4.783939 3.123112 33 H 6.772228 3.405409 5.056437 4.298924 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239772 35 H 2.843509 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244360 10.599567 6.036983 6.843320 37 H 4.419136 8.734501 11.356815 6.573354 7.301490 38 H 6.765953 10.809627 12.669874 7.977473 8.806281 39 H 7.118199 9.739988 9.730048 5.786184 7.456111 40 H 4.921980 7.361037 7.945256 3.610299 5.606787 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112199 43 H 7.364054 2.554662 4.507654 5.765366 5.435047 44 H 4.146933 2.310669 6.149662 3.359328 2.072148 45 H 3.494169 3.840468 6.765642 2.719344 2.043445 46 H 4.204455 4.648767 5.471443 2.622217 5.176639 47 H 3.462247 4.386563 6.570014 3.939971 5.954552 48 H 4.608828 3.468107 4.877593 3.358017 5.253495 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430443 0.000000 9 N 9.176002 11.265190 7.627345 0.000000 10 C 1.320821 1.357194 5.735711 9.952218 0.000000 11 C 2.201448 1.321481 5.662891 11.335470 2.085588 12 C 2.431634 3.599816 3.369518 10.035495 3.470106 13 C 3.293716 4.408997 2.965452 10.001894 4.286421 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734077 6.925272 3.169193 10.357339 6.776707 16 C 4.710666 6.426782 1.304369 8.888139 5.981738 17 C 6.028730 8.035891 2.305422 7.756031 7.344510 18 C 5.241273 7.365344 1.377538 6.858448 6.547144 19 C 8.243391 10.390239 6.482230 1.162473 9.104488 20 C 5.629717 7.866679 2.461138 5.389761 6.853439 21 C 6.546842 8.798536 3.730686 4.829849 7.727136 22 C 7.270010 9.520756 4.875021 3.508328 8.343028 23 C 7.189879 9.401016 5.085714 2.591209 8.169775 24 C 6.363024 8.532350 4.248310 3.508925 7.344405 25 C 5.530365 7.726362 2.867734 4.831033 6.645073 26 C 4.018419 4.363598 4.421632 11.335527 4.647808 27 C 4.390756 4.473066 5.177745 11.501341 4.770330 28 C 5.474865 5.047114 6.527006 12.814545 5.615800 29 C 6.166528 5.501613 7.202099 13.905515 6.288492 30 C 5.908075 5.408624 6.683598 13.778473 6.195517 31 C 4.902790 4.859096 5.358746 12.559742 5.424619 32 H 2.100200 2.150279 6.356482 9.657238 1.081898 33 H 3.230222 2.148906 6.155656 12.278851 3.145697 34 H 3.253207 5.037134 1.906146 8.155998 4.393940 35 H 5.082949 6.123601 3.320579 10.941044 6.138346 36 H 6.898629 8.925587 3.349417 7.712830 8.198715 37 H 6.918982 9.124545 4.072016 5.633688 8.123672 38 H 8.103344 10.334988 5.833623 3.490891 9.145138 39 H 6.619368 8.676119 4.888206 3.492345 7.480099 40 H 5.114944 7.205188 2.520742 5.645391 6.206237 41 H 4.182238 4.544548 4.920422 10.692763 4.576314 42 H 7.113806 6.226983 8.275439 14.906971 7.113149 43 H 6.704940 6.078253 7.445183 14.691916 6.964376 44 H 3.259528 3.955646 4.080149 10.965272 4.116266 45 H 2.520533 4.186045 2.760348 9.209031 3.749200 46 H 5.634722 6.959097 2.985590 9.629328 6.662572 47 H 6.634063 7.914752 3.468621 10.539986 7.738552 48 H 6.076987 6.932220 4.175830 11.318491 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445122 2.965559 2.519009 1.503241 2.479221 17 C 7.206906 4.782676 4.811648 3.912250 4.669290 18 C 6.669239 4.379706 4.263926 3.667474 4.342976 19 C 10.374127 8.959122 8.918853 8.913629 9.256475 20 C 7.385878 5.359526 5.276055 4.929758 5.473958 21 C 8.379134 6.405331 6.522885 6.142227 6.763214 22 C 9.258558 7.483806 7.588480 7.339787 7.878756 23 C 9.256354 7.670945 7.620080 7.537317 7.927657 24 C 8.367408 6.824733 6.587917 6.593403 6.867904 25 C 7.389803 5.626431 5.332752 5.231840 5.558179 26 C 3.299679 2.514486 1.523586 2.534744 2.994861 27 C 3.723698 3.582587 2.532686 3.619729 3.661341 28 C 4.385126 4.722756 3.806953 4.766764 4.653965 29 C 4.687404 5.081901 4.350867 5.121836 5.093165 30 C 4.351845 4.392866 3.848358 4.420317 4.634280 31 C 3.660864 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211567 6.628143 7.627443 33 H 1.081163 2.855967 3.585259 4.860601 5.904207 34 H 4.396466 2.661602 1.921875 2.470295 3.062317 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125436 5.740509 5.870934 4.948540 5.668884 37 H 8.624946 6.561778 6.816866 6.309134 7.040353 38 H 10.098265 8.346823 8.551340 8.271065 8.857046 39 H 8.614497 7.279925 6.928141 7.069158 7.210625 40 H 6.836652 5.136324 4.614083 4.607217 4.787249 41 H 4.017975 3.823910 2.724596 3.859941 3.813284 42 H 5.519589 6.129900 5.434732 6.172668 6.057268 43 H 4.997296 5.073673 4.697669 5.095515 5.347458 44 H 2.719166 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068393 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715892 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762441 2.451184 2.423804 25 C 4.158038 3.762389 2.485247 3.716611 1.401805 26 C 3.860726 6.240635 5.749268 10.281206 6.755867 27 C 4.868285 7.230035 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897537 11.846703 8.739653 29 C 6.573671 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719735 9.088215 31 C 4.527862 6.852907 6.606899 11.480082 7.760467 32 H 6.767801 7.946066 7.060191 8.903342 7.156336 33 H 5.721306 7.616510 7.214020 11.287448 8.078928 34 H 2.423584 4.171091 3.155875 7.093497 3.768811 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603771 2.939244 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033554 2.685834 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893311 42 H 7.638031 10.050810 9.622253 13.915463 10.609270 43 H 6.515006 8.776599 8.662071 13.615031 9.866119 44 H 3.376878 5.133300 5.001516 9.872625 6.121878 45 H 2.554096 3.920866 3.531982 8.118967 4.475600 46 H 2.763861 4.791784 4.182566 8.565561 5.078198 47 H 2.689353 4.480414 4.393031 9.430158 5.579015 48 H 3.434340 5.703710 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030051 9.070261 9.022089 7.912756 6.702733 27 C 8.693425 9.600045 9.352073 8.129137 7.045215 28 C 10.076186 10.982957 10.710595 9.465835 8.406504 29 C 10.839127 11.845547 11.699429 10.509328 9.368648 30 C 10.323079 11.429516 11.446311 10.350880 9.121093 31 C 8.969713 10.100054 10.178343 9.135328 7.873676 32 H 7.939386 8.388138 8.110549 7.338994 6.830671 33 H 9.098625 10.063144 10.119274 9.214193 8.156420 34 H 5.101222 5.995527 5.840263 4.722350 3.528233 35 H 6.800793 8.069982 8.397441 7.540842 6.166305 36 H 2.928295 4.248914 5.272145 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036265 8.657044 7.382039 6.399443 42 H 11.916420 12.911791 12.736760 11.526084 10.407399 43 H 11.054627 12.213266 12.313022 11.263444 10.001020 44 H 7.088701 8.245793 8.555167 7.777024 6.541171 45 H 5.419245 6.517958 6.812322 6.091327 4.901670 46 H 6.433288 7.420271 7.299575 6.144505 4.914668 47 H 6.774056 7.930388 8.086412 7.124045 5.812606 48 H 7.826015 8.928280 8.927710 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600740 6.418595 7.181784 7.195462 33 H 3.147776 3.670820 4.079416 4.070084 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294822 8.306286 9.593963 10.024510 9.210499 37 H 8.335482 9.140091 10.509881 11.159202 10.518700 38 H 10.049677 10.625028 12.010150 12.843361 12.381223 39 H 8.134261 8.165539 9.447848 10.583808 10.567420 40 H 5.881485 6.107357 7.446187 8.457398 8.301863 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929691 4.985967 4.051049 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321366 3.651477 4.732557 5.438116 5.221126 47 H 4.004046 4.723085 5.635247 5.956360 5.402244 48 H 2.662852 3.187455 3.923819 4.232239 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025309 4.971954 0.000000 35 H 2.829409 7.117599 4.766681 3.474742 0.000000 36 H 7.850806 8.751232 8.539577 5.213682 5.205114 37 H 9.141916 8.402561 9.278384 5.631277 6.814870 38 H 11.035700 9.148361 10.905989 7.020164 8.938934 39 H 9.429367 7.385219 9.487199 5.010276 8.078599 40 H 7.113860 6.458742 7.565463 2.740218 5.624268 41 H 3.368889 5.262732 4.234569 3.170632 4.520337 42 H 3.389604 7.961768 4.837061 6.929716 6.060441 43 H 2.135748 7.984895 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677128 3.641734 2.557116 45 H 4.104363 4.598880 3.786524 2.554964 3.024757 46 H 4.246113 7.405610 6.244739 2.639682 3.062176 47 H 4.424437 8.587073 6.821994 3.871225 2.512316 48 H 3.062603 7.870497 5.725141 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801825 10.083016 7.316504 5.416445 42 H 11.087515 12.242333 13.914909 11.559047 9.475993 43 H 9.723336 11.167054 13.133744 11.532204 9.223526 44 H 6.023972 7.103732 9.055146 8.290400 6.096575 45 H 4.826016 5.525831 7.338659 6.660690 4.587110 46 H 5.803193 6.868346 8.444968 6.372317 4.036973 47 H 5.371119 6.958243 8.858576 7.544018 5.157544 48 H 6.700441 8.105762 9.917399 8.081604 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490531 6.393293 6.056411 4.762142 4.403923 47 H 4.891527 6.870339 5.982152 4.904015 4.822613 48 H 3.550594 5.129147 4.542112 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615422639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-54441.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000040 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 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 0.000000141 0.000000549 0.000000212 2 9 0.000000315 0.000001062 0.000000637 3 9 -0.000000305 0.000000490 -0.000000048 4 8 -0.000000139 -0.000000011 -0.000000076 5 7 0.000000427 -0.000000147 0.000000292 6 7 0.000000832 -0.000000627 0.000000442 7 7 0.000000823 -0.000000562 0.000000610 8 7 -0.000000049 0.000000111 -0.000000270 9 7 -0.000000356 -0.000002082 -0.000001025 10 6 0.000000819 -0.000000531 0.000000172 11 6 0.000001004 0.000000158 0.000000554 12 6 0.000000336 0.000000101 0.000000395 13 6 0.000000086 0.000000306 0.000000175 14 6 -0.000000165 0.000000577 0.000000183 15 6 -0.000000520 0.000000811 -0.000000092 16 6 -0.000000334 0.000000497 -0.000000029 17 6 -0.000000183 0.000000119 -0.000000039 18 6 -0.000000248 -0.000000148 0.000000035 19 6 -0.000000826 -0.000001441 -0.000001342 20 6 -0.000000170 -0.000000569 -0.000000334 21 6 -0.000000051 -0.000000682 -0.000000246 22 6 0.000000059 -0.000001217 -0.000000620 23 6 -0.000000193 -0.000001394 -0.000000590 24 6 -0.000000440 -0.000001150 -0.000000495 25 6 -0.000000336 -0.000000848 -0.000000587 26 6 0.000000049 0.000000569 0.000000210 27 6 -0.000000158 0.000000432 0.000000067 28 6 -0.000000163 0.000000640 0.000000133 29 6 -0.000000003 0.000000975 0.000000352 30 6 0.000000120 0.000001137 0.000000547 31 6 0.000000169 0.000000899 0.000000469 32 1 0.000000833 -0.000001043 0.000000261 33 1 0.000000808 0.000000209 0.000000721 34 1 -0.000000132 -0.000000116 -0.000000157 35 1 -0.000000000 0.000000836 0.000000317 36 1 -0.000000024 0.000000081 0.000000012 37 1 0.000000035 -0.000000568 -0.000000206 38 1 -0.000000090 -0.000001240 -0.000000589 39 1 -0.000000619 -0.000001253 -0.000000929 40 1 -0.000000471 -0.000000577 -0.000000607 41 1 -0.000000257 0.000000154 -0.000000124 42 1 -0.000000040 0.000001145 0.000000402 43 1 0.000000246 0.000001402 0.000000714 44 1 0.000000573 0.000000416 0.000000591 45 1 0.000000470 0.000000069 0.000000366 46 1 -0.000000667 0.000000528 -0.000000290 47 1 -0.000000656 0.000000970 -0.000000134 48 1 -0.000000549 0.000000965 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000053 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -3.05D-11 DEPred=-3.40D-11 R= 8.96D-01 Trust test= 8.96D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.42235045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 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0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000001 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=-9.537058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976534 6.695297 2 9 0 -1.994931 10.815067 2.800233 3 9 0 2.386825 9.360413 -0.036206 4 8 0 1.081050 8.426424 4.479425 5 7 0 1.111859 11.203951 5.090591 6 7 0 2.122275 10.931478 5.941107 7 7 0 2.691559 12.622691 4.553004 8 7 0 -0.489686 7.380874 6.490436 9 7 0 3.765482 4.212483 11.970512 10 6 0 3.042665 11.807028 5.579354 11 6 0 1.468295 12.209228 4.271964 12 6 0 -0.110365 10.433904 5.116130 13 6 0 -0.055273 9.193676 4.184159 14 6 0 -1.352874 8.342776 4.378973 15 6 0 -1.366034 7.118859 3.456103 16 6 0 -1.475982 7.894145 5.808416 17 6 0 -2.183963 7.277331 8.050461 18 6 0 -0.864675 7.031816 7.769167 19 6 0 2.980416 4.692555 11.260198 20 6 0 0.122897 6.437260 8.679394 21 6 0 -0.115363 6.360415 10.059265 22 6 0 0.815480 5.786793 10.908722 23 6 0 2.015187 5.282253 10.387343 24 6 0 2.268704 5.360255 9.011656 25 6 0 1.328081 5.933241 8.170914 26 6 0 0.068882 9.646686 2.734786 27 6 0 1.185281 9.289561 1.978183 28 6 0 1.299772 9.720097 0.665690 29 6 0 0.335907 10.505886 0.054373 30 6 0 -0.782582 10.869146 0.796876 31 6 0 -0.895170 10.438617 2.108437 32 1 0 3.999946 11.861948 6.080451 33 1 0 0.813884 12.605660 3.508092 34 1 0 0.898239 7.980059 5.329389 35 1 0 -2.211523 8.977193 4.142400 36 1 0 -2.733962 7.069957 8.957246 37 1 0 -1.029246 6.767129 10.479602 38 1 0 0.623772 5.734310 11.974973 39 1 0 3.197101 4.969618 8.608941 40 1 0 1.518943 5.987343 7.104984 41 1 0 1.958260 8.675600 2.423277 42 1 0 0.459448 10.823645 -0.974772 43 1 0 -1.569417 11.482005 0.371154 44 1 0 -0.941493 11.084441 4.839081 45 1 0 -0.251443 10.109588 6.148630 46 1 0 -0.485084 6.498887 3.638093 47 1 0 -2.260441 6.516991 3.635701 48 1 0 -1.365582 7.427195 2.407760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634528 4.241103 4.792526 0.000000 5 N 5.441313 3.879319 5.595374 2.844139 0.000000 6 N 5.930904 5.179771 6.185992 3.081552 1.348539 7 N 7.626732 5.320047 5.638809 4.495309 2.190268 8 N 2.553705 5.260898 7.402023 2.757636 4.374978 9 N 9.342828 12.683473 13.136329 9.004436 10.161478 10 C 7.211370 5.838225 6.160403 4.060327 2.081009 11 C 6.590735 4.012930 5.245929 3.808229 1.344537 12 C 4.083925 3.010026 5.825367 2.419677 1.444803 13 C 4.031224 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842868 15 C 3.712550 3.806262 5.595064 2.957217 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262277 17 C 1.713058 6.333735 9.519743 4.973231 5.919596 18 C 2.540647 6.346713 8.770317 4.068561 5.337431 19 C 8.183195 11.567637 12.237238 7.970462 9.162632 20 C 3.979691 7.629871 9.467412 4.744953 6.048049 21 C 4.695276 8.721825 10.824946 6.069136 7.046533 22 C 6.069271 9.946333 11.620298 6.955146 7.955130 23 C 6.759252 10.210647 11.199102 6.757361 7.996130 24 C 6.292591 9.301362 9.893383 5.599379 7.131748 25 C 4.977813 7.982409 8.956744 4.461399 6.108644 26 C 5.260834 2.372493 3.623977 2.357390 3.010431 27 C 6.418393 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670855 29 C 7.835310 3.614989 2.350868 4.945754 5.143237 30 C 6.922375 2.342254 3.607692 4.795954 4.704996 31 C 5.602072 1.352690 4.066142 3.684555 3.675207 32 H 7.998612 6.913345 6.802450 4.783938 3.123112 33 H 6.772234 3.405396 5.056463 4.298939 2.134920 34 H 4.097116 4.775388 5.736800 0.977293 3.239774 35 H 2.843511 2.286068 6.225144 3.355290 4.111252 36 H 2.447741 7.244365 10.599567 6.036986 6.843337 37 H 4.419137 8.734475 11.356798 6.573335 7.301449 38 H 6.765954 10.809604 12.669862 7.977457 8.806243 39 H 7.118196 9.739998 9.730067 5.786198 7.456133 40 H 4.921977 7.361054 7.945276 3.610323 5.606826 41 H 6.555324 4.510779 2.588762 2.249296 3.771408 42 H 8.869009 4.502745 2.595523 5.990102 6.112193 43 H 7.364057 2.554662 4.507654 5.765366 5.435039 44 H 4.146942 2.310669 6.149666 3.359328 2.072148 45 H 3.494190 3.840470 6.765642 2.719342 2.043445 46 H 4.204446 4.648769 5.471441 2.622215 5.176640 47 H 3.462235 4.386566 6.570010 3.939970 5.954553 48 H 4.608822 3.468111 4.877588 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430444 0.000000 9 N 9.175987 11.265182 7.627344 0.000000 10 C 1.320821 1.357194 5.735713 9.952209 0.000000 11 C 2.201448 1.321481 5.662889 11.335459 2.085588 12 C 2.431635 3.599816 3.369509 10.035477 3.470107 13 C 3.293712 4.408999 2.965448 10.001887 4.286419 14 C 4.606333 5.891129 2.475606 10.044319 5.723873 15 C 5.734074 6.925274 3.169198 10.357347 6.776706 16 C 4.710674 6.426788 1.304369 8.888138 5.981746 17 C 6.028752 8.035906 2.305422 7.756029 7.344532 18 C 5.241282 7.365351 1.377538 6.858447 6.547154 19 C 8.243379 10.390233 6.482229 1.162473 9.104481 20 C 5.629718 7.866681 2.461139 5.389760 6.853444 21 C 6.546820 8.798512 3.730682 4.829848 7.727116 22 C 7.269986 9.520731 4.875018 3.508327 8.343005 23 C 7.189870 9.401012 5.085713 2.591209 8.169771 24 C 6.363037 8.532371 4.248313 3.508924 7.344426 25 C 5.530385 7.726389 2.867738 4.831032 6.645100 26 C 4.018409 4.363595 4.421630 11.335521 4.647798 27 C 4.390743 4.473068 5.177744 11.501339 4.770320 28 C 5.474850 5.047111 6.527005 12.814544 5.615786 29 C 6.166513 5.501604 7.202098 13.905512 6.288476 30 C 5.908061 5.408611 6.683596 13.778468 6.195501 31 C 4.902780 4.859086 5.358743 12.559735 5.424607 32 H 2.100200 2.150279 6.356485 9.657231 1.081898 33 H 3.230222 2.148906 6.155653 12.278840 3.145697 34 H 3.253204 5.037142 1.906145 8.155993 4.393943 35 H 5.082951 6.123599 3.320578 10.941042 6.138346 36 H 6.898658 8.925608 3.349417 7.712827 8.198744 37 H 6.918946 9.124503 4.072008 5.633688 8.123635 38 H 8.103308 10.334948 5.833618 3.490891 9.145101 39 H 6.619393 8.676158 4.888212 3.492344 7.480135 40 H 5.114987 7.205239 2.520751 5.645390 6.206287 41 H 4.182226 4.544556 4.920421 10.692762 4.576308 42 H 7.113790 6.226973 8.275438 14.906968 7.113130 43 H 6.704927 6.078236 7.445181 14.691910 6.964358 44 H 3.259530 3.955645 4.080137 10.965251 4.116267 45 H 2.520537 4.186045 2.760339 9.209008 3.749203 46 H 5.634719 6.959101 2.985596 9.629338 6.662571 47 H 6.634063 7.914753 3.468628 10.539999 7.738553 48 H 6.076980 6.932218 4.175834 11.318499 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379722 1.552344 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965560 2.519009 1.503240 2.479220 17 C 7.206916 4.782683 4.811651 3.912250 4.669287 18 C 6.669241 4.379702 4.263925 3.667474 4.342978 19 C 10.374117 8.959106 8.918846 8.913628 9.256483 20 C 7.385875 5.359517 5.276051 4.929758 5.473963 21 C 8.379107 6.405303 6.522871 6.142222 6.763221 22 C 9.258531 7.483779 7.588466 7.339784 7.878765 23 C 9.256346 7.670930 7.620074 7.537317 7.927665 24 C 8.367423 6.824735 6.587922 6.593407 6.867910 25 C 7.389824 5.626437 5.332759 5.231844 5.558182 26 C 3.299682 2.514486 1.523586 2.534743 2.994860 27 C 3.723706 3.582587 2.532686 3.619728 3.661339 28 C 4.385133 4.722756 3.806953 4.766762 4.653963 29 C 4.687404 5.081902 4.350867 5.121835 5.093164 30 C 4.351839 4.392865 3.848359 4.420317 4.634280 31 C 3.660858 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211564 6.628144 7.627440 33 H 1.081163 2.855967 3.585266 4.860602 5.904213 34 H 4.396474 2.661600 1.921875 2.470297 3.062319 35 H 4.899377 2.735877 2.167493 1.093495 2.153894 36 H 8.125450 5.740520 5.870938 4.948540 5.668879 37 H 8.624901 6.561738 6.816843 6.309125 7.040360 38 H 10.098224 8.346787 8.551321 8.271060 8.857056 39 H 8.614528 7.279936 6.928152 7.069165 7.210630 40 H 6.836697 5.136349 4.614103 4.607226 4.787249 41 H 4.017989 3.823911 2.724596 3.859939 3.813280 42 H 5.519588 6.129900 5.434732 6.172667 6.057267 43 H 4.997286 5.073673 4.697669 5.095515 5.347460 44 H 2.719163 1.091206 2.188448 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732482 4.175700 46 H 6.068400 4.220114 2.782950 2.168384 1.092501 47 H 6.834461 4.707090 3.511155 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772242 2.451089 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541121 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240637 5.749267 10.281201 6.755864 27 C 4.868284 7.230037 6.544863 10.512411 7.360062 28 C 6.122626 8.522814 7.897536 11.846702 8.739652 29 C 6.573670 8.983915 8.545678 12.898013 9.538872 30 C 5.869154 8.214590 7.958937 12.719730 9.088212 31 C 4.527861 6.852909 6.606897 11.480075 7.760464 32 H 6.767810 7.946093 7.060204 8.903337 7.156344 33 H 5.721307 7.616514 7.214018 11.287437 8.078923 34 H 2.423587 4.171094 3.155875 7.093493 3.768809 35 H 2.118874 4.261834 4.330350 9.796806 5.699570 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825941 2.737591 2.728296 4.581547 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881606 4.632052 2.674486 3.407296 40 H 3.779756 4.033548 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622253 13.915460 10.609268 43 H 6.515006 8.776600 8.662070 13.615025 9.866116 44 H 3.376874 5.133301 5.001508 9.872605 6.121865 45 H 2.554100 3.920877 3.531979 8.118946 4.475588 46 H 2.763860 4.791780 4.182568 8.565571 5.078204 47 H 2.689353 4.480409 4.393034 9.430170 5.579023 48 H 3.434340 5.703707 5.399252 10.233846 6.521422 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410251 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030038 9.070249 9.022085 7.912762 6.702742 27 C 8.693414 9.600035 9.352072 8.129145 7.045225 28 C 10.076176 10.982947 10.710594 9.465844 8.406514 29 C 10.839115 11.845536 11.699427 10.509336 9.368657 30 C 10.323065 11.429503 11.446307 10.350886 9.121101 31 C 8.969699 10.100040 10.178338 9.135333 7.873684 32 H 7.939370 8.388119 8.110548 7.339018 6.830701 33 H 9.098596 10.063115 10.119265 9.214208 8.156439 34 H 5.101211 5.995517 5.840260 4.722355 3.528242 35 H 6.800787 8.069977 8.397439 7.540845 6.166310 36 H 2.928302 4.248918 5.272142 5.287032 4.290761 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244289 9.036257 8.657044 7.382048 6.399453 42 H 11.916409 12.911781 12.736759 11.526092 10.407409 43 H 11.054612 12.213252 12.313016 11.263449 10.001027 44 H 7.088669 8.245762 8.555149 7.777022 6.541173 45 H 5.419214 6.517926 6.812303 6.091324 4.901674 46 H 6.433297 7.420283 7.299584 6.144511 4.914671 47 H 6.774072 7.930405 8.086423 7.124050 5.812608 48 H 7.826020 8.928287 8.927717 7.816119 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617306 5.600725 6.418575 7.181762 7.195443 33 H 3.147786 3.670841 4.079437 4.070096 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762217 4.039763 4.996861 5.053540 4.100474 36 H 7.294825 8.306288 9.593965 10.024512 9.210503 37 H 8.335460 9.140072 10.509862 11.159181 10.518677 38 H 10.049659 10.625013 12.010136 12.843344 12.381204 39 H 8.134274 8.165555 9.447865 10.583824 10.567434 40 H 5.881505 6.107378 7.446207 8.457418 8.301882 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741542 3.991178 4.929695 4.985970 4.051052 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321366 3.651476 4.732556 5.438116 5.221128 47 H 4.004045 4.723082 5.635243 5.956359 5.402244 48 H 2.662850 3.187451 3.923815 4.232237 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462579 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025310 4.971964 0.000000 35 H 2.829408 7.117599 4.766677 3.474744 0.000000 36 H 7.850810 8.751266 8.539584 5.213685 5.205117 37 H 9.141893 8.402528 9.278336 5.631260 6.814858 38 H 11.035680 9.148327 10.905947 7.020150 8.938926 39 H 9.429379 7.385258 9.487230 5.010288 8.078606 40 H 7.113879 6.458795 7.565505 2.740242 5.624277 41 H 3.368889 5.262720 4.234594 3.170633 4.520336 42 H 3.389604 7.961744 4.837072 6.929716 6.060439 43 H 2.135748 7.984876 4.096718 6.552637 4.572601 44 H 2.806359 5.153964 2.677123 3.641731 2.557114 45 H 4.104364 4.598883 3.786521 2.554959 3.024763 46 H 4.246115 7.405608 6.244749 2.639684 3.062175 47 H 4.424438 8.587072 6.821997 3.871228 2.512316 48 H 3.062605 7.870489 5.725146 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305499 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763416 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801808 10.083003 7.316521 5.416467 42 H 11.087517 12.242312 13.914892 11.559063 9.476012 43 H 9.723339 11.167030 13.133724 11.532217 9.223543 44 H 6.023978 7.103686 9.055105 8.290409 6.096596 45 H 4.826032 5.525787 7.338619 6.660696 4.587132 46 H 5.803185 6.868355 8.444981 6.372321 4.036971 47 H 5.371111 6.958260 8.858596 7.544020 5.157537 48 H 6.700436 8.105765 9.917406 8.081609 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477409 5.985945 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490528 6.393293 6.056413 4.762141 4.403923 47 H 4.891523 6.870337 5.982153 4.904013 4.822617 48 H 3.550589 5.129146 4.542114 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615733901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000036 -0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2035 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000159 0.000000644 0.000000228 2 9 0.000000321 0.000001044 0.000000633 3 9 -0.000000311 0.000000504 -0.000000032 4 8 -0.000000094 -0.000000012 -0.000000085 5 7 0.000000889 -0.000000150 0.000000507 6 7 0.000000364 -0.000000371 0.000000040 7 7 0.000001100 -0.000000219 0.000000378 8 7 -0.000000244 -0.000000054 0.000000027 9 7 -0.000000490 -0.000002011 -0.000001148 10 6 0.000000793 -0.000000908 0.000000566 11 6 0.000000457 -0.000000312 0.000000668 12 6 0.000000587 0.000000272 0.000000416 13 6 0.000000009 0.000000407 0.000000179 14 6 -0.000000128 0.000000635 0.000000053 15 6 -0.000000536 0.000000756 -0.000000103 16 6 0.000000022 0.000000232 0.000000212 17 6 0.000000043 0.000000129 0.000000030 18 6 -0.000000061 -0.000000066 -0.000000414 19 6 -0.000000207 -0.000001807 -0.000000763 20 6 -0.000000252 -0.000000501 -0.000000464 21 6 -0.000000121 -0.000000724 -0.000000345 22 6 -0.000000260 -0.000001084 -0.000000509 23 6 -0.000000347 -0.000001300 -0.000000833 24 6 -0.000000462 -0.000001086 -0.000000849 25 6 -0.000000388 -0.000000711 -0.000000572 26 6 0.000000001 0.000000540 0.000000251 27 6 -0.000000119 0.000000416 0.000000063 28 6 -0.000000158 0.000000642 0.000000102 29 6 -0.000000041 0.000000985 0.000000373 30 6 0.000000153 0.000001102 0.000000532 31 6 0.000000131 0.000000938 0.000000449 32 1 0.000000950 -0.000000971 0.000000285 33 1 0.000000828 0.000000282 0.000000647 34 1 -0.000000165 -0.000000113 -0.000000149 35 1 -0.000000038 0.000000880 0.000000308 36 1 -0.000000060 0.000000132 0.000000039 37 1 0.000000013 -0.000000593 -0.000000182 38 1 -0.000000090 -0.000001280 -0.000000514 39 1 -0.000000560 -0.000001264 -0.000000920 40 1 -0.000000460 -0.000000576 -0.000000539 41 1 -0.000000236 0.000000160 -0.000000119 42 1 -0.000000041 0.000001141 0.000000415 43 1 0.000000254 0.000001385 0.000000719 44 1 0.000000576 0.000000420 0.000000570 45 1 0.000000437 -0.000000016 0.000000298 46 1 -0.000000670 0.000000536 -0.000000286 47 1 -0.000000672 0.000000969 -0.000000117 48 1 -0.000000555 0.000000976 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000049 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -1.18D-11 DEPred=-9.54D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.73267050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -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 0.000025 0.000004 NO Predicted change in Energy=-1.239407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976558 6.695309 2 9 0 -1.994935 10.815063 2.800225 3 9 0 2.386823 9.360401 -0.036207 4 8 0 1.081049 8.426433 4.479429 5 7 0 1.111861 11.203957 5.090587 6 7 0 2.122266 10.931492 5.941118 7 7 0 2.691574 12.622681 4.552996 8 7 0 -0.489685 7.380881 6.490441 9 7 0 3.765481 4.212462 11.970503 10 6 0 3.042664 11.807031 5.579362 11 6 0 1.468310 12.209221 4.271949 12 6 0 -0.110366 10.433915 5.116124 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352875 8.342783 4.378979 15 6 0 -1.366037 7.118863 3.456113 16 6 0 -1.475980 7.894157 5.808424 17 6 0 -2.183958 7.277351 8.050471 18 6 0 -0.864673 7.031826 7.769173 19 6 0 2.980416 4.692539 11.260192 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115379 6.360373 10.059262 22 6 0 0.815463 5.786744 10.908716 23 6 0 2.015187 5.282243 10.387340 24 6 0 2.268722 5.360290 9.011659 25 6 0 1.328099 5.933281 8.170920 26 6 0 0.068879 9.646684 2.734784 27 6 0 1.185279 9.289557 1.978182 28 6 0 1.299769 9.720086 0.665687 29 6 0 0.335902 10.505870 0.054366 30 6 0 -0.782587 10.869132 0.796867 31 6 0 -0.895174 10.438611 2.108431 32 1 0 3.999941 11.861954 6.080469 33 1 0 0.813910 12.605644 3.508063 34 1 0 0.898237 7.980069 5.329393 35 1 0 -2.211525 8.977199 4.142404 36 1 0 -2.733956 7.069985 8.957259 37 1 0 -1.029278 6.767053 10.479599 38 1 0 0.623739 5.734225 11.974962 39 1 0 3.197132 4.969683 8.608945 40 1 0 1.518975 5.987416 7.104994 41 1 0 1.958259 8.675601 2.423279 42 1 0 0.459442 10.823624 -0.974781 43 1 0 -1.569423 11.481988 0.371142 44 1 0 -0.941491 11.084454 4.839068 45 1 0 -0.251450 10.109604 6.148624 46 1 0 -0.485086 6.498892 3.638104 47 1 0 -2.260443 6.516995 3.635715 48 1 0 -1.365587 7.427194 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441305 3.879327 5.595377 2.844134 0.000000 6 N 5.930887 5.179778 6.186011 3.081556 1.348539 7 N 7.626724 5.320061 5.638806 4.495297 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374980 9 N 9.342829 12.683482 13.136326 9.004439 10.161493 10 C 7.211355 5.838237 6.160418 4.060324 2.081009 11 C 6.590731 4.012943 5.245917 3.808215 1.344537 12 C 4.083920 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712553 3.806258 5.595065 2.957219 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262275 17 C 1.713058 6.333736 9.519742 4.973229 5.919592 18 C 2.540648 6.346717 8.770316 4.068561 5.337433 19 C 8.183197 11.567646 12.237234 7.970465 9.162646 20 C 3.979691 7.629877 9.467410 4.744954 6.048056 21 C 4.695275 8.721847 10.824956 6.069151 7.046571 22 C 6.069271 9.946354 11.620307 6.955159 7.955167 23 C 6.759254 10.210656 11.199099 6.757364 7.996142 24 C 6.292594 9.301356 9.893367 5.599367 7.131730 25 C 4.977815 7.982400 8.956728 4.461384 6.108620 26 C 5.260832 2.372492 3.623977 2.357390 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835309 3.614989 2.350868 4.945754 5.143244 30 C 6.922374 2.342254 3.607692 4.795954 4.705005 31 C 5.602070 1.352690 4.066142 3.684555 3.675214 32 H 7.998593 6.913357 6.802473 4.783938 3.123112 33 H 6.772238 3.405411 5.056433 4.298920 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239771 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244365 10.599566 6.036984 6.843331 37 H 4.419135 8.734509 11.356820 6.573360 7.301509 38 H 6.765952 10.809633 12.669878 7.977477 8.806296 39 H 7.118199 9.739982 9.730039 5.786176 7.456096 40 H 4.921981 7.361030 7.945246 3.610288 5.606770 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112200 43 H 7.364056 2.554662 4.507654 5.765366 5.435048 44 H 4.146943 2.310669 6.149662 3.359328 2.072148 45 H 3.494179 3.840467 6.765643 2.719344 2.043445 46 H 4.204450 4.648765 5.471440 2.622217 5.176638 47 H 3.462240 4.386562 6.570011 3.939971 5.954552 48 H 4.608824 3.468106 4.877590 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441946 6.430441 0.000000 9 N 9.176001 11.265188 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952217 0.000000 11 C 2.201448 1.321481 5.662890 11.335470 2.085588 12 C 2.431634 3.599816 3.369518 10.035496 3.470106 13 C 3.293716 4.408996 2.965451 10.001893 4.286421 14 C 4.606332 5.891127 2.475606 10.044319 5.723871 15 C 5.734077 6.925271 3.169194 10.357339 6.776707 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028738 8.035900 2.305422 7.756031 7.344519 18 C 5.241277 7.365348 1.377538 6.858448 6.547148 19 C 8.243391 10.390238 6.482229 1.162473 9.104487 20 C 5.629719 7.866682 2.461138 5.389761 6.853441 21 C 6.546854 8.798549 3.730687 4.829849 7.727149 22 C 7.270021 9.520767 4.875022 3.508327 8.343039 23 C 7.189880 9.401016 5.085714 2.591209 8.169775 24 C 6.363015 8.532338 4.248310 3.508925 7.344393 25 C 5.530355 7.726352 2.867733 4.831033 6.645062 26 C 4.018421 4.363597 4.421632 11.335526 4.647808 27 C 4.390758 4.473064 5.177744 11.501340 4.770331 28 C 5.474868 5.047113 6.527005 12.814544 5.615802 29 C 6.166530 5.501614 7.202098 13.905514 6.288495 30 C 5.908077 5.408625 6.683597 13.778473 6.195519 31 C 4.902792 4.859097 5.358746 12.559741 5.424621 32 H 2.100201 2.150279 6.356480 9.657236 1.081898 33 H 3.230222 2.148906 6.155655 12.278850 3.145697 34 H 3.253206 5.037131 1.906145 8.155997 4.393938 35 H 5.082949 6.123602 3.320579 10.941044 6.138346 36 H 6.898640 8.925600 3.349417 7.712831 8.198727 37 H 6.919002 9.124568 4.072017 5.633688 8.123694 38 H 8.103360 10.335006 5.833623 3.490891 9.145155 39 H 6.619350 8.676098 4.888205 3.492345 7.480077 40 H 5.114924 7.205166 2.520741 5.645390 6.206214 41 H 4.182240 4.544544 4.920421 10.692761 4.576314 42 H 7.113809 6.226985 8.275438 14.906969 7.113151 43 H 6.704942 6.078255 7.445183 14.691916 6.964378 44 H 3.259528 3.955647 4.080150 10.965274 4.116266 45 H 2.520532 4.186045 2.760349 9.209033 3.749200 46 H 5.634723 6.959094 2.985591 9.629328 6.662571 47 H 6.634063 7.914750 3.468622 10.539986 7.738552 48 H 6.076987 6.932217 4.175831 11.318491 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206915 4.782685 4.811651 3.912249 4.669286 18 C 6.669243 4.379710 4.263927 3.667474 4.342975 19 C 10.374126 8.959124 8.918853 8.913629 9.256475 20 C 7.385880 5.359530 5.276055 4.929758 5.473957 21 C 8.379146 6.405341 6.522890 6.142228 6.763211 22 C 9.258569 7.483815 7.588483 7.339788 7.878754 23 C 9.256355 7.670947 7.620080 7.537317 7.927657 24 C 8.367399 6.824729 6.587914 6.593402 6.867906 25 C 7.389794 5.626426 5.332748 5.231839 5.558180 26 C 3.299678 2.514486 1.523586 2.534743 2.994860 27 C 3.723695 3.582587 2.532686 3.619728 3.661339 28 C 4.385125 4.722756 3.806953 4.766763 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585257 4.860601 5.904205 34 H 4.396464 2.661602 1.921875 2.470295 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125448 5.740520 5.870937 4.948539 5.668879 37 H 8.624966 6.561794 6.816874 6.309136 7.040350 38 H 10.098281 8.346836 8.551346 8.271067 8.857043 39 H 8.614480 7.279916 6.928134 7.069157 7.210628 40 H 6.836634 5.136313 4.614074 4.607215 4.787253 41 H 4.017972 3.823910 2.724596 3.859940 3.813282 42 H 5.519590 6.129900 5.434732 6.172667 6.057265 43 H 4.997298 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281205 6.755867 27 C 4.868284 7.230036 6.544863 10.512411 7.360063 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573670 8.983915 8.545678 12.898015 9.538873 30 C 5.869154 8.214591 7.958939 12.719734 9.088215 31 C 4.527862 6.852910 6.606900 11.480081 7.760468 32 H 6.767801 7.946075 7.060193 8.903340 7.156337 33 H 5.721308 7.616521 7.214025 11.287447 8.078931 34 H 2.423584 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183319 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885065 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776601 8.662072 13.615031 9.866120 44 H 3.376881 5.133310 5.001522 9.872627 6.121883 45 H 2.554098 3.920876 3.531989 8.118970 4.475605 46 H 2.763860 4.791779 4.182564 8.565561 5.078197 47 H 2.689352 4.480408 4.393028 9.430158 5.579014 48 H 3.434340 5.703706 5.399249 10.233839 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070265 9.022089 7.912752 6.702729 27 C 8.693428 9.600047 9.352072 8.129132 7.045210 28 C 10.076189 10.982959 10.710594 9.465831 8.406499 29 C 10.839130 11.845550 11.699429 10.509324 9.368643 30 C 10.323083 11.429520 11.446311 10.350876 9.121089 31 C 8.969717 10.100058 10.178344 9.135324 7.873673 32 H 7.939399 8.388150 8.110548 7.338980 6.830658 33 H 9.098637 10.063154 10.119275 9.214185 8.156412 34 H 5.101225 5.995529 5.840263 4.722346 3.528228 35 H 6.800795 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248913 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244301 9.036267 8.657042 7.382034 6.399437 42 H 11.916423 12.911794 12.736759 11.526079 10.407395 43 H 11.054631 12.213270 12.313022 11.263440 10.001016 44 H 7.088712 8.245802 8.555170 7.777020 6.541167 45 H 5.419257 6.517967 6.812325 6.091323 4.901666 46 H 6.433284 7.420268 7.299574 6.144507 4.914669 47 H 6.774052 7.930385 8.086412 7.124048 5.812610 48 H 7.826013 8.928278 8.927710 7.816115 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600741 6.418597 7.181787 7.195464 33 H 3.147773 3.670815 4.079413 4.070082 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294824 8.306287 9.593964 10.024511 9.210502 37 H 8.335490 9.140097 10.509887 11.159209 10.518707 38 H 10.049682 10.625033 12.010155 12.843366 12.381229 39 H 8.134253 8.165530 9.447840 10.583800 10.567413 40 H 5.881476 6.107347 7.446177 8.457390 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221124 47 H 4.004045 4.723083 5.635244 5.956357 5.402242 48 H 2.662850 3.187453 3.923816 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025307 4.971951 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850809 8.751243 8.539590 5.213683 5.205115 37 H 9.141924 8.402583 9.278405 5.631282 6.814872 38 H 11.035705 9.148380 10.906005 7.020168 8.938935 39 H 9.429360 7.385194 9.487183 5.010269 8.078597 40 H 7.113852 6.458718 7.565446 2.740208 5.624266 41 H 3.368889 5.262732 4.234564 3.170632 4.520337 42 H 3.389604 7.961772 4.837059 6.929716 6.060440 43 H 2.135748 7.984899 4.096725 6.552636 4.572602 44 H 2.806356 5.153963 2.677130 3.641734 2.557117 45 H 4.104362 4.598880 3.786524 2.554964 3.024757 46 H 4.246111 7.405609 6.244736 2.639683 3.062175 47 H 4.424435 8.587072 6.821993 3.871226 2.512316 48 H 3.062601 7.870496 5.725137 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958038 2.472622 0.000000 41 H 8.202912 8.801830 10.083020 7.316495 5.416434 42 H 11.087516 12.242339 13.914914 11.559039 9.475984 43 H 9.723339 11.167062 13.133750 11.532197 9.223518 44 H 6.023985 7.103749 9.055158 8.290392 6.096566 45 H 4.826028 5.525849 7.338673 6.660682 4.587099 46 H 5.803186 6.868341 8.444964 6.372321 4.036978 47 H 5.371111 6.958235 8.858571 7.544025 5.157552 48 H 6.700436 8.105759 9.917396 8.081606 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490530 6.393289 6.056408 4.762143 4.403924 47 H 4.891526 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614512303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000042 -0.000001 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3145 1517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3145 1517. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000018 0.000000578 0.000000174 2 9 0.000000306 0.000001069 0.000000630 3 9 -0.000000314 0.000000501 -0.000000043 4 8 -0.000000147 0.000000015 -0.000000089 5 7 0.000000587 -0.000000083 0.000000416 6 7 0.000000716 -0.000000591 0.000000261 7 7 0.000000824 -0.000000405 0.000000541 8 7 -0.000000264 0.000000044 -0.000000144 9 7 -0.000000437 -0.000002020 -0.000001095 10 6 0.000000820 -0.000000674 0.000000359 11 6 0.000000889 -0.000000029 0.000000534 12 6 0.000000402 0.000000150 0.000000408 13 6 0.000000064 0.000000277 0.000000123 14 6 -0.000000161 0.000000661 0.000000145 15 6 -0.000000514 0.000000774 -0.000000092 16 6 -0.000000069 0.000000406 -0.000000044 17 6 -0.000000070 0.000000115 0.000000019 18 6 -0.000000141 -0.000000143 -0.000000090 19 6 -0.000000409 -0.000001723 -0.000000966 20 6 -0.000000219 -0.000000545 -0.000000270 21 6 -0.000000082 -0.000000739 -0.000000403 22 6 -0.000000126 -0.000001101 -0.000000562 23 6 -0.000000383 -0.000001275 -0.000000739 24 6 -0.000000452 -0.000001142 -0.000000765 25 6 -0.000000388 -0.000000753 -0.000000537 26 6 0.000000028 0.000000580 0.000000217 27 6 -0.000000158 0.000000436 0.000000061 28 6 -0.000000126 0.000000611 0.000000164 29 6 -0.000000021 0.000001004 0.000000349 30 6 0.000000122 0.000001138 0.000000528 31 6 0.000000178 0.000000886 0.000000482 32 1 0.000000856 -0.000001013 0.000000243 33 1 0.000000829 0.000000215 0.000000728 34 1 -0.000000127 -0.000000126 -0.000000150 35 1 -0.000000007 0.000000845 0.000000333 36 1 0.000000000 0.000000114 0.000000024 37 1 0.000000060 -0.000000562 -0.000000198 38 1 -0.000000060 -0.000001250 -0.000000532 39 1 -0.000000573 -0.000001284 -0.000000906 40 1 -0.000000478 -0.000000593 -0.000000588 41 1 -0.000000252 0.000000153 -0.000000136 42 1 -0.000000035 0.000001141 0.000000398 43 1 0.000000245 0.000001397 0.000000717 44 1 0.000000542 0.000000419 0.000000573 45 1 0.000000452 0.000000044 0.000000373 46 1 -0.000000671 0.000000530 -0.000000297 47 1 -0.000000667 0.000000970 -0.000000122 48 1 -0.000000554 0.000000977 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000024 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= -6.82D-12 DEPred=-1.24D-11 R= 5.50D-01 Trust test= 5.50D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.24664818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-6.737030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976547 6.695303 2 9 0 -1.994932 10.815064 2.800229 3 9 0 2.386827 9.360411 -0.036205 4 8 0 1.081050 8.426428 4.479426 5 7 0 1.111858 11.203954 5.090589 6 7 0 2.122271 10.931485 5.941109 7 7 0 2.691559 12.622693 4.553003 8 7 0 -0.489685 7.380875 6.490438 9 7 0 3.765479 4.212469 11.970508 10 6 0 3.042661 11.807033 5.579357 11 6 0 1.468295 12.209230 4.271960 12 6 0 -0.110366 10.433907 5.116128 13 6 0 -0.055273 9.193678 4.184159 14 6 0 -1.352874 8.342777 4.378975 15 6 0 -1.366033 7.118859 3.456107 16 6 0 -1.475980 7.894149 5.808419 17 6 0 -2.183959 7.277343 8.050466 18 6 0 -0.864674 7.031821 7.769170 19 6 0 2.980414 4.692544 11.260195 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115365 6.360405 10.059265 22 6 0 0.815476 5.786779 10.908721 23 6 0 2.015186 5.282246 10.387341 24 6 0 2.268707 5.360259 9.011656 25 6 0 1.328085 5.933248 8.170915 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289560 1.978183 28 6 0 1.299773 9.720094 0.665689 29 6 0 0.335906 10.505880 0.054371 30 6 0 -0.782583 10.869140 0.796872 31 6 0 -0.895171 10.438614 2.108434 32 1 0 3.999942 11.861956 6.080456 33 1 0 0.813886 12.605659 3.508085 34 1 0 0.898239 7.980062 5.329390 35 1 0 -2.211523 8.977193 4.142400 36 1 0 -2.733957 7.069974 8.957253 37 1 0 -1.029251 6.767113 10.479602 38 1 0 0.623765 5.734287 11.974970 39 1 0 3.197106 4.969627 8.608941 40 1 0 1.518950 5.987358 7.104986 41 1 0 1.958261 8.675602 2.423278 42 1 0 0.459448 10.823637 -0.974776 43 1 0 -1.569419 11.481997 0.371148 44 1 0 -0.941494 11.084444 4.839075 45 1 0 -0.251446 10.109593 6.148627 46 1 0 -0.485082 6.498888 3.638098 47 1 0 -2.260439 6.516991 3.635706 48 1 0 -1.365580 7.427192 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441306 3.879321 5.595375 2.844138 0.000000 6 N 5.930895 5.179773 6.185996 3.081552 1.348539 7 N 7.626724 5.320051 5.638810 4.495308 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374981 9 N 9.342828 12.683478 13.136329 9.004438 10.161489 10 C 7.211361 5.838228 6.160407 4.060327 2.081009 11 C 6.590728 4.012934 5.245928 3.808226 1.344537 12 C 4.083919 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806261 5.595065 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919591 18 C 2.540648 6.346715 8.770317 4.068560 5.337431 19 C 8.183196 11.567642 12.237237 7.970464 9.162642 20 C 3.979691 7.629873 9.467411 4.744954 6.048053 21 C 4.695276 8.721832 10.824948 6.069140 7.046544 22 C 6.069271 9.946340 11.620301 6.955149 7.955142 23 C 6.759253 10.210651 11.199101 6.757363 7.996138 24 C 6.292592 9.301362 9.893379 5.599377 7.131749 25 C 4.977813 7.982408 8.956740 4.461397 6.108642 26 C 5.260832 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922374 2.342254 3.607692 4.795954 4.704999 31 C 5.602070 1.352690 4.066142 3.684555 3.675209 32 H 7.998602 6.913349 6.802456 4.783939 3.123112 33 H 6.772230 3.405401 5.056458 4.298936 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239775 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244363 10.599567 6.036984 6.843331 37 H 4.419136 8.734484 11.356803 6.573341 7.301464 38 H 6.765954 10.809613 12.669865 7.977463 8.806259 39 H 7.118197 9.739996 9.730060 5.786195 7.456131 40 H 4.921978 7.361049 7.945269 3.610316 5.606817 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112195 43 H 7.364056 2.554662 4.507654 5.765366 5.435042 44 H 4.146937 2.310669 6.149664 3.359328 2.072148 45 H 3.494181 3.840469 6.765642 2.719343 2.043445 46 H 4.204450 4.648769 5.471443 2.622216 5.176640 47 H 3.462241 4.386564 6.570011 3.939970 5.954553 48 H 4.608825 3.468110 4.877589 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430446 0.000000 9 N 9.175999 11.265192 7.627345 0.000000 10 C 1.320821 1.357194 5.735714 9.952220 0.000000 11 C 2.201448 1.321481 5.662891 11.335469 2.085588 12 C 2.431634 3.599816 3.369513 10.035487 3.470106 13 C 3.293712 4.408999 2.965450 10.001891 4.286420 14 C 4.606332 5.891129 2.475606 10.044319 5.723872 15 C 5.734075 6.925274 3.169196 10.357342 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028744 8.035901 2.305422 7.756030 7.344525 18 C 5.241281 7.365350 1.377538 6.858447 6.547152 19 C 8.243389 10.390242 6.482229 1.162473 9.104491 20 C 5.629721 7.866684 2.461138 5.389760 6.853446 21 C 6.546830 8.798522 3.730683 4.829848 7.727125 22 C 7.269998 9.520744 4.875019 3.508327 8.343017 23 C 7.189878 9.401019 5.085714 2.591209 8.169778 24 C 6.363039 8.532371 4.248312 3.508925 7.344426 25 C 5.530383 7.726385 2.867737 4.831033 6.645096 26 C 4.018411 4.363597 4.421631 11.335524 4.647801 27 C 4.390745 4.473069 5.177744 11.501340 4.770323 28 C 5.474854 5.047114 6.527006 12.814545 5.615790 29 C 6.166517 5.501608 7.202098 13.905514 6.288481 30 C 5.908065 5.408616 6.683597 13.778471 6.195506 31 C 4.902782 4.859090 5.358745 12.559739 5.424611 32 H 2.100201 2.150279 6.356487 9.657242 1.081898 33 H 3.230222 2.148906 6.155656 12.278849 3.145697 34 H 3.253206 5.037142 1.906145 8.155996 4.393943 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898647 8.925600 3.349417 7.712827 8.198734 37 H 6.918960 9.124518 4.072010 5.633688 8.123649 38 H 8.103324 10.334966 5.833620 3.490891 9.145118 39 H 6.619391 8.676153 4.888210 3.492345 7.480130 40 H 5.114977 7.205227 2.520748 5.645390 6.206276 41 H 4.182228 4.544555 4.920421 10.692763 4.576310 42 H 7.113794 6.226978 8.275438 14.906970 7.113136 43 H 6.704931 6.078242 7.445182 14.691913 6.964364 44 H 3.259530 3.955645 4.080142 10.965262 4.116266 45 H 2.520536 4.186044 2.760344 9.209020 3.749202 46 H 5.634720 6.959102 2.985593 9.629332 6.662572 47 H 6.634062 7.914753 3.468625 10.539992 7.738553 48 H 6.076981 6.932219 4.175831 11.318494 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206912 4.782680 4.811650 3.912250 4.669288 18 C 6.669241 4.379704 4.263925 3.667474 4.342977 19 C 10.374126 8.959115 8.918850 8.913628 9.256478 20 C 7.385879 5.359522 5.276053 4.929758 5.473960 21 C 8.379118 6.405314 6.522876 6.142224 6.763217 22 C 9.258544 7.483791 7.588471 7.339785 7.878760 23 C 9.256354 7.670938 7.620077 7.537317 7.927660 24 C 8.367423 6.824737 6.587922 6.593405 6.867906 25 C 7.389821 5.626438 5.332758 5.231843 5.558179 26 C 3.299682 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582587 2.532686 3.619728 3.661340 28 C 4.385133 4.722756 3.806953 4.766763 4.653964 29 C 4.687405 5.081902 4.350867 5.121835 5.093164 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613683 32 H 3.130573 4.456891 5.211565 6.628144 7.627441 33 H 1.081163 2.855967 3.585265 4.860603 5.904212 34 H 4.396474 2.661601 1.921875 2.470296 3.062318 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125444 5.740516 5.870937 4.948540 5.668881 37 H 8.624917 6.561752 6.816851 6.309128 7.040357 38 H 10.098241 8.346802 8.551328 8.271062 8.857052 39 H 8.614524 7.279936 6.928150 7.069163 7.210625 40 H 6.836686 5.136344 4.614097 4.607223 4.787247 41 H 4.017986 3.823911 2.724596 3.859940 3.813282 42 H 5.519590 6.129900 5.434732 6.172667 6.057267 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719163 1.091206 2.188447 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068399 4.220114 2.782951 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755865 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545678 12.898015 9.538873 30 C 5.869154 8.214590 7.958938 12.719733 9.088213 31 C 4.527862 6.852908 6.606898 11.480079 7.760466 32 H 6.767807 7.946084 7.060201 8.903347 7.156345 33 H 5.721307 7.616512 7.214020 11.287446 8.078927 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776600 8.662070 13.615028 9.866118 44 H 3.376876 5.133300 5.001511 9.872615 6.121871 45 H 2.554099 3.920872 3.531981 8.118957 4.475595 46 H 2.763860 4.791781 4.182566 8.565565 5.078200 47 H 2.689353 4.480412 4.393033 9.430164 5.579020 48 H 3.434340 5.703708 5.399250 10.233842 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070254 9.022087 7.912761 6.702739 27 C 8.693418 9.600038 9.352072 8.129143 7.045222 28 C 10.076179 10.982951 10.710595 9.465842 8.406511 29 C 10.839120 11.845540 11.699428 10.509334 9.368654 30 C 10.323070 11.429508 11.446309 10.350884 9.121099 31 C 8.969704 10.100046 10.178341 9.135332 7.873682 32 H 7.939379 8.388131 8.110555 7.339017 6.830697 33 H 9.098607 10.063128 10.119272 9.214208 8.156436 34 H 5.101215 5.995521 5.840262 4.722354 3.528240 35 H 6.800790 8.069979 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657044 7.382046 6.399450 42 H 11.916413 12.911785 12.736760 11.526089 10.407406 43 H 11.054618 12.213258 12.313019 11.263448 10.001025 44 H 7.088682 8.245775 8.555158 7.777025 6.541175 45 H 5.419226 6.517940 6.812313 6.091328 4.901676 46 H 6.433292 7.420276 7.299578 6.144506 4.914667 47 H 6.774066 7.930398 8.086418 7.124046 5.812605 48 H 7.826017 8.928283 8.927712 7.816115 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600730 6.418581 7.181769 7.195449 33 H 3.147785 3.670837 4.079434 4.070095 3.593729 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024511 9.210501 37 H 8.335468 9.140078 10.509869 11.159188 10.518685 38 H 10.049665 10.625019 12.010141 12.843351 12.381212 39 H 8.134270 8.165550 9.447859 10.583819 10.567430 40 H 5.881498 6.107371 7.446200 8.457411 8.301876 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438117 5.221128 47 H 4.004045 4.723083 5.635244 5.956359 5.402243 48 H 2.662850 3.187452 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025312 4.971963 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850808 8.751254 8.539580 5.213684 5.205116 37 H 9.141901 8.402541 9.278353 5.631265 6.814862 38 H 11.035687 9.148344 10.905964 7.020155 8.938929 39 H 9.429376 7.385254 9.487225 5.010285 8.078603 40 H 7.113873 6.458783 7.565495 2.740235 5.624274 41 H 3.368889 5.262723 4.234589 3.170632 4.520337 42 H 3.389604 7.961752 4.837072 6.929716 6.060440 43 H 2.135748 7.984882 4.096722 6.552637 4.572602 44 H 2.806358 5.153964 2.677123 3.641733 2.557115 45 H 4.104364 4.598882 3.786521 2.554962 3.024761 46 H 4.246115 7.405609 6.244748 2.639683 3.062176 47 H 4.424437 8.587073 6.821997 3.871226 2.512315 48 H 3.062604 7.870491 5.725146 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801813 10.083007 7.316516 5.416460 42 H 11.087516 12.242319 13.914898 11.559058 9.476006 43 H 9.723338 11.167039 13.133732 11.532213 9.223538 44 H 6.023976 7.103703 9.055121 8.290409 6.096591 45 H 4.826026 5.525803 7.338635 6.660698 4.587128 46 H 5.803188 6.868350 8.444974 6.372317 4.036968 47 H 5.371115 6.958254 8.858588 7.544017 5.157537 48 H 6.700438 8.105764 9.917402 8.081604 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490530 6.393294 6.056412 4.762141 4.403923 47 H 4.891525 6.870337 5.982151 4.904013 4.822616 48 H 3.550590 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614594603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000009 0.000000571 0.000000254 2 9 0.000000314 0.000001045 0.000000643 3 9 -0.000000303 0.000000495 -0.000000039 4 8 -0.000000089 -0.000000029 -0.000000095 5 7 0.000000611 -0.000000208 0.000000446 6 7 0.000000574 -0.000000459 0.000000271 7 7 0.000001037 -0.000000429 0.000000550 8 7 -0.000000142 0.000000021 -0.000000171 9 7 -0.000000480 -0.000002016 -0.000001139 10 6 0.000000823 -0.000000666 0.000000307 11 6 0.000000729 -0.000000076 0.000000590 12 6 0.000000455 0.000000194 0.000000371 13 6 0.000000026 0.000000354 0.000000191 14 6 -0.000000134 0.000000572 0.000000109 15 6 -0.000000546 0.000000791 -0.000000097 16 6 -0.000000112 0.000000368 0.000000124 17 6 -0.000000113 0.000000171 0.000000021 18 6 -0.000000163 -0.000000107 -0.000000223 19 6 -0.000000338 -0.000001725 -0.000000887 20 6 -0.000000191 -0.000000544 -0.000000404 21 6 -0.000000122 -0.000000723 -0.000000310 22 6 -0.000000204 -0.000001114 -0.000000522 23 6 -0.000000311 -0.000001327 -0.000000756 24 6 -0.000000425 -0.000001102 -0.000000774 25 6 -0.000000378 -0.000000717 -0.000000598 26 6 0.000000011 0.000000549 0.000000244 27 6 -0.000000122 0.000000420 0.000000059 28 6 -0.000000189 0.000000667 0.000000095 29 6 -0.000000013 0.000000967 0.000000371 30 6 0.000000159 0.000001113 0.000000530 31 6 0.000000142 0.000000929 0.000000450 32 1 0.000000869 -0.000001011 0.000000267 33 1 0.000000802 0.000000261 0.000000666 34 1 -0.000000159 -0.000000103 -0.000000151 35 1 -0.000000014 0.000000878 0.000000317 36 1 -0.000000045 0.000000117 0.000000012 37 1 0.000000031 -0.000000597 -0.000000188 38 1 -0.000000082 -0.000001267 -0.000000534 39 1 -0.000000570 -0.000001271 -0.000000920 40 1 -0.000000458 -0.000000588 -0.000000561 41 1 -0.000000244 0.000000154 -0.000000114 42 1 -0.000000042 0.000001141 0.000000417 43 1 0.000000249 0.000001392 0.000000717 44 1 0.000000588 0.000000430 0.000000598 45 1 0.000000453 0.000000005 0.000000324 46 1 -0.000000664 0.000000537 -0.000000289 47 1 -0.000000658 0.000000969 -0.000000125 48 1 -0.000000554 0.000000968 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000592 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 0.000000022 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.00D-11 DEPred=-6.74D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.07450017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53645 -0.00000 0.00000 -0.00001 -0.00001 0.53644 D17 1.54052 -0.00000 0.00000 -0.00001 -0.00001 1.54051 D18 -0.60506 -0.00000 0.00000 -0.00001 -0.00001 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00001 -0.00001 -2.64521 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.464581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976553 6.695307 2 9 0 -1.994934 10.815065 2.800227 3 9 0 2.386822 9.360401 -0.036207 4 8 0 1.081049 8.426432 4.479428 5 7 0 1.111862 11.203955 5.090588 6 7 0 2.122268 10.931489 5.941117 7 7 0 2.691575 12.622680 4.552997 8 7 0 -0.489685 7.380881 6.490441 9 7 0 3.765482 4.212467 11.970504 10 6 0 3.042666 11.807029 5.579361 11 6 0 1.468310 12.209220 4.271951 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352876 8.342782 4.378978 15 6 0 -1.366037 7.118863 3.456112 16 6 0 -1.475981 7.894155 5.808423 17 6 0 -2.183959 7.277346 8.050469 18 6 0 -0.864674 7.031824 7.769172 19 6 0 2.980417 4.692543 11.260193 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115378 6.360376 10.059262 22 6 0 0.815464 5.786748 10.908717 23 6 0 2.015188 5.282245 10.387340 24 6 0 2.268721 5.360289 9.011659 25 6 0 1.328098 5.933279 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185279 9.289557 1.978182 28 6 0 1.299769 9.720087 0.665687 29 6 0 0.335902 10.505872 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895173 10.438612 2.108432 32 1 0 3.999943 11.861951 6.080467 33 1 0 0.813909 12.605645 3.508066 34 1 0 0.898237 7.980068 5.329393 35 1 0 -2.211525 8.977200 4.142404 36 1 0 -2.733958 7.069978 8.957256 37 1 0 -1.029276 6.767058 10.479599 38 1 0 0.623742 5.734232 11.974963 39 1 0 3.197131 4.969681 8.608946 40 1 0 1.518973 5.987412 7.104993 41 1 0 1.958258 8.675600 2.423279 42 1 0 0.459443 10.823627 -0.974780 43 1 0 -1.569422 11.481991 0.371143 44 1 0 -0.941491 11.084453 4.839069 45 1 0 -0.251448 10.109602 6.148625 46 1 0 -0.485087 6.498892 3.638102 47 1 0 -2.260444 6.516996 3.635714 48 1 0 -1.365588 7.427195 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916180 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441308 3.879326 5.595377 2.844135 0.000000 6 N 5.930891 5.179778 6.186009 3.081555 1.348539 7 N 7.626727 5.320060 5.638805 4.495298 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374979 9 N 9.342829 12.683481 13.136326 9.004438 10.161489 10 C 7.211359 5.838235 6.160416 4.060324 2.081009 11 C 6.590734 4.012942 5.245918 3.808216 1.344537 12 C 4.083922 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712552 3.806258 5.595064 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333737 9.519742 4.973229 5.919594 18 C 2.540648 6.346717 8.770317 4.068561 5.337433 19 C 8.183197 11.567645 12.237235 7.970464 9.162642 20 C 3.979691 7.629876 9.467410 4.744954 6.048055 21 C 4.695275 8.721845 10.824956 6.069150 7.046567 22 C 6.069271 9.946352 11.620307 6.955158 7.955163 23 C 6.759254 10.210654 11.199099 6.757363 7.996139 24 C 6.292593 9.301356 9.893368 5.599368 7.131729 25 C 4.977815 7.982400 8.956729 4.461385 6.108620 26 C 5.260833 2.372492 3.623977 2.357390 3.010434 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922375 2.342254 3.607692 4.795954 4.705004 31 C 5.602071 1.352690 4.066142 3.684555 3.675214 32 H 7.998597 6.913356 6.802471 4.783938 3.123112 33 H 6.772240 3.405409 5.056435 4.298922 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239771 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036985 6.843334 37 H 4.419135 8.734507 11.356819 6.573358 7.301505 38 H 6.765953 10.809630 12.669877 7.977476 8.806291 39 H 7.118199 9.739983 9.730041 5.786177 7.456096 40 H 4.921981 7.361032 7.945248 3.610290 5.606773 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112200 43 H 7.364057 2.554662 4.507654 5.765366 5.435047 44 H 4.146945 2.310669 6.149662 3.359328 2.072148 45 H 3.494182 3.840467 6.765643 2.719344 2.043445 46 H 4.204448 4.648766 5.471439 2.622217 5.176638 47 H 3.462237 4.386562 6.570011 3.939971 5.954552 48 H 4.608823 3.468106 4.877590 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430440 0.000000 9 N 9.175997 11.265184 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952213 0.000000 11 C 2.201448 1.321481 5.662889 11.335466 2.085588 12 C 2.431634 3.599816 3.369516 10.035493 3.470106 13 C 3.293715 4.408996 2.965450 10.001892 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925271 3.169195 10.357341 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981740 17 C 6.028741 8.035903 2.305422 7.756031 7.344522 18 C 5.241278 7.365348 1.377538 6.858448 6.547148 19 C 8.243387 10.390235 6.482229 1.162473 9.104484 20 C 5.629718 7.866681 2.461138 5.389761 6.853441 21 C 6.546851 8.798545 3.730686 4.829849 7.727146 22 C 7.270017 9.520763 4.875021 3.508328 8.343035 23 C 7.189877 9.401013 5.085714 2.591209 8.169772 24 C 6.363014 8.532338 4.248310 3.508925 7.344393 25 C 5.530355 7.726352 2.867734 4.831033 6.645062 26 C 4.018420 4.363596 4.421631 11.335525 4.647807 27 C 4.390756 4.473064 5.177744 11.501339 4.770329 28 C 5.474866 5.047112 6.527005 12.814543 5.615800 29 C 6.166529 5.501612 7.202098 13.905513 6.288493 30 C 5.908075 5.408624 6.683597 13.778472 6.195517 31 C 4.902790 4.859096 5.358745 12.559740 5.424619 32 H 2.100200 2.150279 6.356479 9.657232 1.081898 33 H 3.230222 2.148906 6.155654 12.278847 3.145697 34 H 3.253205 5.037132 1.906145 8.155996 4.393937 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898643 8.925603 3.349417 7.712830 8.198731 37 H 6.918998 9.124563 4.072016 5.633688 8.123690 38 H 8.103355 10.335000 5.833623 3.490891 9.145150 39 H 6.619350 8.676099 4.888206 3.492345 7.480078 40 H 5.114926 7.205169 2.520742 5.645390 6.206217 41 H 4.182239 4.544545 4.920420 10.692761 4.576313 42 H 7.113807 6.226983 8.275438 14.906969 7.113149 43 H 6.704941 6.078253 7.445183 14.691915 6.964376 44 H 3.259528 3.955647 4.080148 10.965270 4.116266 45 H 2.520533 4.186045 2.760347 9.209029 3.749200 46 H 5.634722 6.959094 2.985593 9.629330 6.662570 47 H 6.634063 7.914750 3.468624 10.539989 7.738552 48 H 6.076986 6.932217 4.175832 11.318493 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669243 4.379710 4.263927 3.667474 4.342975 19 C 10.374123 8.959121 8.918852 8.913629 9.256477 20 C 7.385879 5.359528 5.276055 4.929758 5.473958 21 C 8.379142 6.405337 6.522888 6.142227 6.763213 22 C 9.258565 7.483811 7.588482 7.339788 7.878756 23 C 9.256352 7.670944 7.620079 7.537317 7.927659 24 C 8.367398 6.824728 6.587914 6.593403 6.867908 25 C 7.389794 5.626425 5.332748 5.231839 5.558182 26 C 3.299678 2.514486 1.523586 2.534743 2.994860 27 C 3.723696 3.582587 2.532686 3.619728 3.661339 28 C 4.385126 4.722756 3.806953 4.766763 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628143 7.627442 33 H 1.081163 2.855968 3.585258 4.860601 5.904205 34 H 4.396464 2.661602 1.921875 2.470295 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125451 5.740522 5.870938 4.948540 5.668878 37 H 8.624961 6.561789 6.816872 6.309135 7.040351 38 H 10.098276 8.346831 8.551344 8.271066 8.857045 39 H 8.614481 7.279915 6.928135 7.069158 7.210630 40 H 6.836636 5.136314 4.614076 4.607217 4.787254 41 H 4.017973 3.823910 2.724596 3.859940 3.813282 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997297 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068392 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281204 6.755866 27 C 4.868284 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898015 9.538873 30 C 5.869154 8.214591 7.958939 12.719734 9.088215 31 C 4.527862 6.852910 6.606900 11.480080 7.760468 32 H 6.767802 7.946078 7.060195 8.903337 7.156337 33 H 5.721308 7.616522 7.214024 11.287444 8.078929 34 H 2.423584 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776602 8.662072 13.615030 9.866120 44 H 3.376881 5.133311 5.001520 9.872624 6.121881 45 H 2.554099 3.920878 3.531988 8.118966 4.475603 46 H 2.763860 4.791778 4.182565 8.565563 5.078198 47 H 2.689352 4.480407 4.393029 9.430161 5.579016 48 H 3.434340 5.703706 5.399249 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030053 9.070263 9.022088 7.912752 6.702730 27 C 8.693427 9.600046 9.352072 8.129133 7.045211 28 C 10.076188 10.982958 10.710594 9.465831 8.406500 29 C 10.839129 11.845548 11.699428 10.509324 9.368644 30 C 10.323081 11.429518 11.446310 10.350876 9.121090 31 C 8.969716 10.100056 10.178343 9.135324 7.873673 32 H 7.939396 8.388146 8.110545 7.338980 6.830659 33 H 9.098633 10.063150 10.119272 9.214184 8.156412 34 H 5.101224 5.995528 5.840262 4.722346 3.528229 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928295 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036266 8.657042 7.382034 6.399438 42 H 11.916422 12.911793 12.736759 11.526080 10.407396 43 H 11.054630 12.213268 12.313021 11.263441 10.001017 44 H 7.088708 8.245798 8.555167 7.777019 6.541166 45 H 5.419253 6.517963 6.812322 6.091321 4.901665 46 H 6.433286 7.420271 7.299577 6.144509 4.914671 47 H 6.774054 7.930387 8.086415 7.124051 5.812611 48 H 7.826014 8.928280 8.927712 7.816117 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600740 6.418595 7.181784 7.195462 33 H 3.147774 3.670817 4.079415 4.070083 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335487 9.140095 10.509886 11.159207 10.518705 38 H 10.049680 10.625031 12.010153 12.843365 12.381227 39 H 8.134254 8.165532 9.447841 10.583802 10.567414 40 H 5.881478 6.107349 7.446179 8.457392 8.301857 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221124 47 H 4.004045 4.723083 5.635244 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025307 4.971952 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850810 8.751247 8.539592 5.213683 5.205115 37 H 9.141922 8.402579 9.278399 5.631281 6.814871 38 H 11.035703 9.148375 10.905999 7.020166 8.938934 39 H 9.429361 7.385195 9.487184 5.010270 8.078598 40 H 7.113854 6.458721 7.565449 2.740210 5.624267 41 H 3.368889 5.262731 4.234567 3.170632 4.520337 42 H 3.389604 7.961769 4.837060 6.929716 6.060441 43 H 2.135748 7.984896 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677129 3.641734 2.557117 45 H 4.104363 4.598880 3.786524 2.554963 3.024757 46 H 4.246111 7.405609 6.244737 2.639684 3.062175 47 H 4.424436 8.587072 6.821993 3.871226 2.512316 48 H 3.062601 7.870495 5.725138 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801828 10.083018 7.316496 5.416436 42 H 11.087517 12.242337 13.914912 11.559040 9.475986 43 H 9.723340 11.167060 13.133748 11.532198 9.223520 44 H 6.023986 7.103744 9.055153 8.290392 6.096567 45 H 4.826031 5.525844 7.338667 6.660681 4.587100 46 H 5.803185 6.868343 8.444966 6.372323 4.036980 47 H 5.371110 6.958237 8.858574 7.544027 5.157553 48 H 6.700436 8.105760 9.917398 8.081608 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490529 6.393290 6.056408 4.762142 4.403924 47 H 4.891525 6.870335 5.982149 4.904015 4.822614 48 H 3.550592 5.129143 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614692917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3627 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000036 0.000000597 0.000000171 2 9 0.000000306 0.000001066 0.000000634 3 9 -0.000000320 0.000000505 -0.000000035 4 8 -0.000000129 0.000000013 -0.000000089 5 7 0.000000596 -0.000000030 0.000000349 6 7 0.000000752 -0.000000631 0.000000330 7 7 0.000000762 -0.000000452 0.000000549 8 7 -0.000000204 -0.000000008 -0.000000072 9 7 -0.000000454 -0.000002017 -0.000001110 10 6 0.000000820 -0.000000651 0.000000329 11 6 0.000000903 0.000000024 0.000000513 12 6 0.000000379 0.000000129 0.000000398 13 6 0.000000058 0.000000293 0.000000136 14 6 -0.000000146 0.000000654 0.000000138 15 6 -0.000000518 0.000000766 -0.000000092 16 6 -0.000000141 0.000000395 -0.000000032 17 6 0.000000003 0.000000121 -0.000000018 18 6 -0.000000140 -0.000000162 -0.000000051 19 6 -0.000000253 -0.000001807 -0.000000823 20 6 -0.000000229 -0.000000525 -0.000000311 21 6 -0.000000092 -0.000000711 -0.000000459 22 6 -0.000000246 -0.000001051 -0.000000520 23 6 -0.000000421 -0.000001254 -0.000000798 24 6 -0.000000440 -0.000001131 -0.000000889 25 6 -0.000000438 -0.000000734 -0.000000533 26 6 0.000000023 0.000000581 0.000000224 27 6 -0.000000138 0.000000431 0.000000048 28 6 -0.000000126 0.000000611 0.000000155 29 6 -0.000000030 0.000001000 0.000000359 30 6 0.000000131 0.000001130 0.000000521 31 6 0.000000163 0.000000903 0.000000473 32 1 0.000000874 -0.000001021 0.000000266 33 1 0.000000825 0.000000211 0.000000738 34 1 -0.000000140 -0.000000120 -0.000000152 35 1 -0.000000014 0.000000855 0.000000324 36 1 -0.000000005 0.000000118 0.000000023 37 1 0.000000066 -0.000000562 -0.000000192 38 1 -0.000000047 -0.000001249 -0.000000510 39 1 -0.000000563 -0.000001304 -0.000000903 40 1 -0.000000474 -0.000000607 -0.000000577 41 1 -0.000000248 0.000000156 -0.000000132 42 1 -0.000000036 0.000001143 0.000000402 43 1 0.000000248 0.000001395 0.000000720 44 1 0.000000559 0.000000424 0.000000567 45 1 0.000000453 0.000000024 0.000000379 46 1 -0.000000671 0.000000530 -0.000000294 47 1 -0.000000668 0.000000970 -0.000000120 48 1 -0.000000555 0.000000981 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000037 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= 3.64D-12 DEPred=-5.46D-12 R=-6.66D-01 Trust test=-6.66D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.98310525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.464235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976548 6.695302 2 9 0 -1.994932 10.815061 2.800229 3 9 0 2.386832 9.360417 -0.036202 4 8 0 1.081052 8.426427 4.479426 5 7 0 1.111854 11.203956 5.090590 6 7 0 2.122271 10.931485 5.941104 7 7 0 2.691547 12.622705 4.553006 8 7 0 -0.489684 7.380871 6.490436 9 7 0 3.765476 4.212463 11.970508 10 6 0 3.042657 11.807040 5.579354 11 6 0 1.468284 12.209237 4.271966 12 6 0 -0.110367 10.433905 5.116129 13 6 0 -0.055272 9.193676 4.184159 14 6 0 -1.352872 8.342774 4.378973 15 6 0 -1.366028 7.118855 3.456105 16 6 0 -1.475979 7.894146 5.808417 17 6 0 -2.183957 7.277345 8.050466 18 6 0 -0.864673 7.031820 7.769169 19 6 0 2.980412 4.692540 11.260195 20 6 0 0.122899 6.437260 8.679395 21 6 0 -0.115356 6.360424 10.059267 22 6 0 0.815485 5.786796 10.908723 23 6 0 2.015185 5.282242 10.387341 24 6 0 2.268697 5.360236 9.011653 25 6 0 1.328076 5.933227 8.170912 26 6 0 0.068883 9.646685 2.734786 27 6 0 1.185285 9.289563 1.978184 28 6 0 1.299777 9.720098 0.665691 29 6 0 0.335909 10.505883 0.054372 30 6 0 -0.782581 10.869140 0.796873 31 6 0 -0.895170 10.438613 2.108434 32 1 0 3.999939 11.861963 6.080450 33 1 0 0.813871 12.605668 3.508095 34 1 0 0.898241 7.980060 5.329390 35 1 0 -2.211522 8.977189 4.142398 36 1 0 -2.733954 7.069978 8.957254 37 1 0 -1.029234 6.767149 10.479605 38 1 0 0.623780 5.734320 11.974975 39 1 0 3.197088 4.969589 8.608936 40 1 0 1.518933 5.987323 7.104981 41 1 0 1.958265 8.675605 2.423280 42 1 0 0.459451 10.823642 -0.974773 43 1 0 -1.569417 11.481997 0.371149 44 1 0 -0.941498 11.084440 4.839077 45 1 0 -0.251446 10.109590 6.148628 46 1 0 -0.485078 6.498885 3.638098 47 1 0 -2.260434 6.516987 3.635703 48 1 0 -1.365574 7.427189 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441301 3.879319 5.595373 2.844140 0.000000 6 N 5.930894 5.179770 6.185987 3.081550 1.348539 7 N 7.626719 5.320047 5.638812 4.495314 2.190268 8 N 2.553706 5.260899 7.402024 2.757637 4.374983 9 N 9.342828 12.683478 13.136331 9.004439 10.161494 10 C 7.211359 5.838224 6.160401 4.060329 2.081009 11 C 6.590722 4.012930 5.245933 3.808233 1.344537 12 C 4.083913 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712557 3.806262 5.595067 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333731 9.519743 4.973228 5.919587 18 C 2.540648 6.346713 8.770318 4.068560 5.337430 19 C 8.183196 11.567642 12.237239 7.970465 9.162646 20 C 3.979691 7.629872 9.467412 4.744953 6.048053 21 C 4.695276 8.721825 10.824944 6.069133 7.046531 22 C 6.069271 9.946334 11.620296 6.955144 7.955132 23 C 6.759252 10.210651 11.199102 6.757363 7.996141 24 C 6.292591 9.301367 9.893386 5.599384 7.131765 25 C 4.977812 7.982413 8.956747 4.461405 6.108659 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835308 3.614989 2.350868 4.945754 5.143237 30 C 6.922372 2.342254 3.607692 4.795954 4.704996 31 C 5.602068 1.352690 4.066142 3.684555 3.675207 32 H 7.998601 6.913345 6.802447 4.783940 3.123112 33 H 6.772221 3.405396 5.056471 4.298945 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239778 35 H 2.843510 2.286067 6.225144 3.355290 4.111252 36 H 2.447741 7.244361 10.599567 6.036983 6.843326 37 H 4.419137 8.734472 11.356794 6.573329 7.301439 38 H 6.765954 10.809604 12.669858 7.977455 8.806241 39 H 7.118196 9.740005 9.730072 5.786207 7.456158 40 H 4.921976 7.361059 7.945282 3.610333 5.606848 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595522 5.990102 6.112193 43 H 7.364054 2.554662 4.507654 5.765366 5.435039 44 H 4.146929 2.310669 6.149665 3.359328 2.072148 45 H 3.494177 3.840471 6.765641 2.719342 2.043446 46 H 4.204452 4.648770 5.471446 2.622216 5.176641 47 H 3.462246 4.386565 6.570013 3.939970 5.954553 48 H 4.608828 3.468111 4.877590 3.358013 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430450 0.000000 9 N 9.176006 11.265204 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952231 0.000000 11 C 2.201448 1.321481 5.662895 11.335477 2.085588 12 C 2.431634 3.599816 3.369513 10.035488 3.470106 13 C 3.293710 4.409002 2.965450 10.001891 4.286420 14 C 4.606332 5.891131 2.475606 10.044319 5.723873 15 C 5.734073 6.925277 3.169194 10.357340 6.776707 16 C 4.710673 6.426788 1.304369 8.888138 5.981745 17 C 6.028744 8.035897 2.305422 7.756029 7.344524 18 C 5.241283 7.365351 1.377538 6.858447 6.547155 19 C 8.243396 10.390252 6.482229 1.162473 9.104501 20 C 5.629724 7.866687 2.461138 5.389760 6.853450 21 C 6.546819 8.798510 3.730682 4.829849 7.727114 22 C 7.269990 9.520735 4.875018 3.508328 8.343009 23 C 7.189884 9.401027 5.085713 2.591209 8.169787 24 C 6.363059 8.532396 4.248313 3.508925 7.344451 25 C 5.530404 7.726410 2.867738 4.831033 6.645121 26 C 4.018407 4.363598 4.421631 11.335525 4.647798 27 C 4.390739 4.473072 5.177745 11.501342 4.770319 28 C 5.474846 5.047115 6.527006 12.814546 5.615785 29 C 6.166509 5.501606 7.202099 13.905515 6.288474 30 C 5.908059 5.408612 6.683597 13.778472 6.195500 31 C 4.902778 4.859087 5.358745 12.559740 5.424606 32 H 2.100200 2.150279 6.356492 9.657257 1.081898 33 H 3.230222 2.148906 6.155658 12.278856 3.145697 34 H 3.253207 5.037149 1.906146 8.155996 4.393947 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898647 8.925595 3.349417 7.712826 8.198732 37 H 6.918936 9.124491 4.072007 5.633689 8.123624 38 H 8.103307 10.334946 5.833618 3.490891 9.145100 39 H 6.619423 8.676192 4.888212 3.492345 7.480170 40 H 5.115013 7.205268 2.520751 5.645391 6.206317 41 H 4.182222 4.544560 4.920422 10.692765 4.576307 42 H 7.113787 6.226976 8.275438 14.906971 7.113129 43 H 6.704926 6.078237 7.445182 14.691914 6.964358 44 H 3.259531 3.955643 4.080140 10.965262 4.116266 45 H 2.520538 4.186044 2.760344 9.209020 3.749203 46 H 5.634718 6.959107 2.985591 9.629329 6.662574 47 H 6.634062 7.914756 3.468624 10.539991 7.738554 48 H 6.076978 6.932221 4.175830 11.318492 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379725 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965558 2.519009 1.503240 2.479221 17 C 7.206906 4.782675 4.811648 3.912250 4.669291 18 C 6.669241 4.379701 4.263924 3.667474 4.342977 19 C 10.374133 8.959115 8.918850 8.913628 9.256477 20 C 7.385880 5.359520 5.276052 4.929758 5.473959 21 C 8.379104 6.405301 6.522869 6.142222 6.763219 22 C 9.258534 7.483780 7.588466 7.339783 7.878762 23 C 9.256359 7.670937 7.620077 7.537317 7.927659 24 C 8.367443 6.824747 6.587927 6.593406 6.867902 25 C 7.389841 5.626448 5.332764 5.231844 5.558175 26 C 3.299685 2.514486 1.523586 2.534744 2.994862 27 C 3.723711 3.582587 2.532686 3.619729 3.661341 28 C 4.385137 4.722756 3.806953 4.766763 4.653965 29 C 4.687407 5.081901 4.350867 5.121835 5.093166 30 C 4.351841 4.392866 3.848359 4.420317 4.634282 31 C 3.660860 3.108402 2.562017 3.123681 3.613685 32 H 3.130573 4.456892 5.211565 6.628144 7.627441 33 H 1.081163 2.855967 3.585270 4.860604 5.904217 34 H 4.396480 2.661602 1.921875 2.470296 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125437 5.740510 5.870935 4.948540 5.668884 37 H 8.624890 6.561730 6.816838 6.309124 7.040361 38 H 10.098222 8.346786 8.551320 8.271059 8.857054 39 H 8.614556 7.279953 6.928160 7.069165 7.210620 40 H 6.836721 5.136365 4.614111 4.607226 4.787239 41 H 4.017994 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172668 6.057269 43 H 4.997287 5.073673 4.697669 5.095515 5.347460 44 H 2.719160 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175700 46 H 6.068405 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719462 3.025745 2.501359 3.715892 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749266 10.281204 6.755865 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983913 8.545677 12.898016 9.538873 30 C 5.869154 8.214588 7.958937 12.719733 9.088213 31 C 4.527861 6.852907 6.606897 11.480079 7.760465 32 H 6.767810 7.946085 7.060205 8.903360 7.156351 33 H 5.721306 7.616505 7.214017 11.287452 8.078927 34 H 2.423586 4.171092 3.155875 7.093496 3.768809 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939242 37 H 4.825941 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881605 4.632052 2.674487 3.407296 40 H 3.779755 4.033547 2.685833 4.591099 2.151775 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638031 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776598 8.662069 13.615029 9.866117 44 H 3.376872 5.133293 5.001507 9.872615 6.121868 45 H 2.554098 3.920867 3.531978 8.118956 4.475592 46 H 2.763860 4.791783 4.182566 8.565563 5.078199 47 H 2.689354 4.480416 4.393034 9.430163 5.579020 48 H 3.434340 5.703710 5.399251 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030036 9.070248 9.022087 7.912767 6.702746 27 C 8.693412 9.600034 9.352073 8.129149 7.045229 28 C 10.076174 10.982946 10.710595 9.465848 8.406517 29 C 10.839114 11.845535 11.699429 10.509340 9.368660 30 C 10.323064 11.429503 11.446309 10.350890 9.121105 31 C 8.969697 10.100040 10.178341 9.135337 7.873688 32 H 7.939368 8.388124 8.110566 7.339046 6.830724 33 H 9.098593 10.063117 10.119276 9.214226 8.156454 34 H 5.101209 5.995516 5.840262 4.722360 3.528248 35 H 6.800787 8.069977 8.397440 7.540846 6.166310 36 H 2.928302 4.248918 5.272141 5.287031 4.290760 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036255 8.657045 7.382052 6.399457 42 H 11.916407 12.911780 12.736760 11.526095 10.407412 43 H 11.054611 12.213252 12.313019 11.263453 10.001031 44 H 7.088668 8.245764 8.555156 7.777033 6.541183 45 H 5.419212 6.517928 6.812311 6.091337 4.901686 46 H 6.433294 7.420277 7.299576 6.144500 4.914661 47 H 6.774072 7.930402 8.086417 7.124040 5.812599 48 H 7.826018 8.928284 8.927711 7.816111 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617306 5.600724 6.418573 7.181760 7.195441 33 H 3.147792 3.670849 4.079446 4.070104 3.593732 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294822 8.306287 9.593964 10.024510 9.210500 37 H 8.335456 9.140067 10.509858 11.159177 10.518673 38 H 10.049657 10.625011 12.010133 12.843342 12.381203 39 H 8.134281 8.165561 9.447871 10.583830 10.567440 40 H 5.881512 6.107385 7.446213 8.457423 8.301887 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321369 3.651480 4.732560 5.438120 5.221130 47 H 4.004046 4.723084 5.635246 5.956360 5.402244 48 H 2.662851 3.187453 3.923817 4.232239 3.844720 31 32 33 34 35 31 C 0.000000 32 H 6.462579 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025315 4.971970 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850806 8.751254 8.539571 5.213683 5.205116 37 H 9.141889 8.402517 9.278325 5.631255 6.814858 38 H 11.035679 9.148327 10.905944 7.020148 8.938926 39 H 9.429386 7.385298 9.487255 5.010295 8.078607 40 H 7.113884 6.458827 7.565527 2.740253 5.624277 41 H 3.368889 5.262718 4.234602 3.170632 4.520337 42 H 3.389604 7.961742 4.837080 6.929716 6.060440 43 H 2.135748 7.984875 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677120 3.641733 2.557114 45 H 4.104364 4.598884 3.786519 2.554961 3.024763 46 H 4.246117 7.405610 6.244756 2.639681 3.062176 47 H 4.424438 8.587074 6.822000 3.871226 2.512315 48 H 3.062605 7.870489 5.725152 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305500 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301605 4.959075 4.305455 0.000000 40 H 4.763414 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801803 10.083000 7.316528 5.416475 42 H 11.087515 12.242308 13.914890 11.559069 9.476017 43 H 9.723336 11.167027 13.133723 11.532223 9.223548 44 H 6.023968 7.103680 9.055104 8.290424 6.096609 45 H 4.826020 5.525779 7.338618 6.660714 4.587149 46 H 5.803190 6.868355 8.444977 6.372309 4.036958 47 H 5.371120 6.958264 8.858596 7.544007 5.157524 48 H 6.700441 8.105766 9.917404 8.081599 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490533 6.393296 6.056415 4.762141 4.403923 47 H 4.891526 6.870338 5.982152 4.904012 4.822616 48 H 3.550590 5.129147 4.542115 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613865389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000033 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000030 0.000000560 0.000000266 2 9 0.000000335 0.000001035 0.000000631 3 9 -0.000000290 0.000000487 -0.000000049 4 8 -0.000000086 -0.000000029 -0.000000083 5 7 0.000000664 -0.000000246 0.000000504 6 7 0.000000472 -0.000000393 0.000000210 7 7 0.000001131 -0.000000373 0.000000504 8 7 -0.000000129 0.000000023 -0.000000183 9 7 -0.000000462 -0.000002027 -0.000001124 10 6 0.000000809 -0.000000711 0.000000339 11 6 0.000000638 -0.000000167 0.000000633 12 6 0.000000518 0.000000238 0.000000366 13 6 0.000000016 0.000000370 0.000000181 14 6 -0.000000143 0.000000533 0.000000100 15 6 -0.000000560 0.000000819 -0.000000098 16 6 -0.000000167 0.000000387 0.000000159 17 6 -0.000000130 0.000000175 0.000000030 18 6 -0.000000149 -0.000000083 -0.000000281 19 6 -0.000000446 -0.000001650 -0.000000981 20 6 -0.000000181 -0.000000547 -0.000000434 21 6 -0.000000100 -0.000000743 -0.000000263 22 6 -0.000000144 -0.000001144 -0.000000541 23 6 -0.000000280 -0.000001347 -0.000000750 24 6 -0.000000433 -0.000001106 -0.000000676 25 6 -0.000000365 -0.000000717 -0.000000592 26 6 0.000000023 0.000000538 0.000000221 27 6 -0.000000142 0.000000415 0.000000082 28 6 -0.000000197 0.000000676 0.000000090 29 6 0.000000003 0.000000962 0.000000361 30 6 0.000000137 0.000001115 0.000000568 31 6 0.000000127 0.000000930 0.000000450 32 1 0.000000883 -0.000001005 0.000000267 33 1 0.000000812 0.000000277 0.000000656 34 1 -0.000000151 -0.000000114 -0.000000142 35 1 -0.000000005 0.000000881 0.000000318 36 1 -0.000000071 0.000000112 0.000000018 37 1 0.000000017 -0.000000609 -0.000000185 38 1 -0.000000093 -0.000001274 -0.000000549 39 1 -0.000000578 -0.000001253 -0.000000923 40 1 -0.000000447 -0.000000581 -0.000000559 41 1 -0.000000253 0.000000156 -0.000000112 42 1 -0.000000043 0.000001143 0.000000409 43 1 0.000000250 0.000001394 0.000000710 44 1 0.000000580 0.000000426 0.000000622 45 1 0.000000457 0.000000009 0.000000297 46 1 -0.000000655 0.000000535 -0.000000288 47 1 -0.000000651 0.000000967 -0.000000128 48 1 -0.000000553 0.000000960 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000041 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.27D-11 DEPred=-1.46D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.77033887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 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0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000033 0.000004 NO Predicted change in Energy=-1.875336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976551 6.695307 2 9 0 -1.994934 10.815065 2.800227 3 9 0 2.386821 9.360400 -0.036208 4 8 0 1.081048 8.426432 4.479428 5 7 0 1.111863 11.203954 5.090588 6 7 0 2.122267 10.931488 5.941120 7 7 0 2.691580 12.622674 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765484 4.212471 11.970505 10 6 0 3.042667 11.807025 5.579364 11 6 0 1.468315 12.209216 4.271949 12 6 0 -0.110365 10.433914 5.116124 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342784 4.378979 15 6 0 -1.366039 7.118864 3.456112 16 6 0 -1.475981 7.894156 5.808423 17 6 0 -2.183960 7.277345 8.050469 18 6 0 -0.864674 7.031824 7.769172 19 6 0 2.980418 4.692547 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115381 6.360370 10.059261 22 6 0 0.815461 5.786744 10.908716 23 6 0 2.015189 5.282247 10.387340 24 6 0 2.268725 5.360297 9.011660 25 6 0 1.328101 5.933286 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289557 1.978182 28 6 0 1.299768 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782587 10.869135 0.796868 31 6 0 -0.895174 10.438613 2.108431 32 1 0 3.999944 11.861946 6.080471 33 1 0 0.813916 12.605641 3.508063 34 1 0 0.898236 7.980068 5.329393 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733959 7.069976 8.957255 37 1 0 -1.029281 6.767047 10.479597 38 1 0 0.623737 5.734223 11.974962 39 1 0 3.197137 4.969694 8.608947 40 1 0 1.518979 5.987423 7.104995 41 1 0 1.958257 8.675599 2.423278 42 1 0 0.459442 10.823626 -0.974781 43 1 0 -1.569422 11.481992 0.371143 44 1 0 -0.941490 11.084455 4.839069 45 1 0 -0.251449 10.109603 6.148625 46 1 0 -0.485089 6.498893 3.638101 47 1 0 -2.260446 6.516997 3.635714 48 1 0 -1.365590 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441309 3.879327 5.595377 2.844134 0.000000 6 N 5.930891 5.179779 6.186013 3.081556 1.348539 7 N 7.626729 5.320063 5.638804 4.495295 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683480 13.136325 9.004438 10.161486 10 C 7.211359 5.838237 6.160419 4.060323 2.081009 11 C 6.590737 4.012944 5.245915 3.808212 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712551 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919595 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237234 7.970463 9.162639 20 C 3.979691 7.629876 9.467409 4.744954 6.048053 21 C 4.695275 8.721847 10.824957 6.069151 7.046570 22 C 6.069271 9.946353 11.620307 6.955159 7.955164 23 C 6.759254 10.210654 11.199098 6.757363 7.996136 24 C 6.292594 9.301354 9.893366 5.599365 7.131722 25 C 4.977815 7.982398 8.956727 4.461382 6.108613 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602072 1.352690 4.066142 3.684555 3.675215 32 H 7.998597 6.913358 6.802475 4.783937 3.123112 33 H 6.772244 3.405412 5.056429 4.298918 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843335 37 H 4.419135 8.734510 11.356821 6.573362 7.301511 38 H 6.765952 10.809633 12.669878 7.977478 8.806295 39 H 7.118199 9.739979 9.730037 5.786173 7.456086 40 H 4.921981 7.361029 7.945244 3.610284 5.606762 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364058 2.554662 4.507654 5.765366 5.435049 44 H 4.146949 2.310669 6.149662 3.359328 2.072149 45 H 3.494184 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471438 2.622217 5.176638 47 H 3.462236 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877590 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430438 0.000000 9 N 9.175992 11.265177 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952205 0.000000 11 C 2.201448 1.321481 5.662887 11.335461 2.085588 12 C 2.431634 3.599816 3.369516 10.035491 3.470106 13 C 3.293716 4.408995 2.965450 10.001892 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734078 6.925269 3.169196 10.357342 6.776706 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028740 8.035904 2.305422 7.756031 7.344521 18 C 5.241276 7.365347 1.377538 6.858448 6.547146 19 C 8.243382 10.390228 6.482230 1.162473 9.104476 20 C 5.629715 7.866678 2.461138 5.389761 6.853437 21 C 6.546852 8.798547 3.730687 4.829849 7.727147 22 C 7.270017 9.520763 4.875022 3.508328 8.343034 23 C 7.189872 9.401007 5.085714 2.591209 8.169765 24 C 6.363005 8.532327 4.248310 3.508925 7.344381 25 C 5.530347 7.726342 2.867733 4.831033 6.645052 26 C 4.018422 4.363596 4.421631 11.335524 4.647809 27 C 4.390760 4.473063 5.177744 11.501338 4.770331 28 C 5.474870 5.047112 6.527005 12.814543 5.615803 29 C 6.166532 5.501613 7.202098 13.905512 6.288496 30 C 5.908078 5.408626 6.683597 13.778471 6.195520 31 C 4.902793 4.859097 5.358745 12.559740 5.424621 32 H 2.100200 2.150279 6.356476 9.657222 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253204 5.037128 1.906144 8.155996 4.393935 35 H 5.082949 6.123602 3.320578 10.941044 6.138346 36 H 6.898643 8.925605 3.349417 7.712831 8.198731 37 H 6.919003 9.124570 4.072017 5.633688 8.123695 38 H 8.103357 10.335004 5.833623 3.490891 9.145152 39 H 6.619338 8.676084 4.888206 3.492345 7.480062 40 H 5.114914 7.205154 2.520741 5.645390 6.206202 41 H 4.182242 4.544542 4.920420 10.692760 4.576314 42 H 7.113811 6.226984 8.275438 14.906968 7.113152 43 H 6.704943 6.078256 7.445182 14.691914 6.964379 44 H 3.259527 3.955648 4.080148 10.965270 4.116267 45 H 2.520532 4.186045 2.760347 9.209028 3.749200 46 H 5.634723 6.959092 2.985594 9.629332 6.662569 47 H 6.634063 7.914749 3.468624 10.539991 7.738551 48 H 6.076988 6.932216 4.175832 11.318494 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811652 3.912250 4.669285 18 C 6.669243 4.379710 4.263927 3.667474 4.342975 19 C 10.374118 8.959120 8.918851 8.913629 9.256478 20 C 7.385877 5.359528 5.276055 4.929758 5.473958 21 C 8.379145 6.405341 6.522890 6.142228 6.763212 22 C 9.258566 7.483813 7.588483 7.339788 7.878756 23 C 9.256348 7.670943 7.620079 7.537317 7.927660 24 C 8.367389 6.824724 6.587911 6.593402 6.867909 25 C 7.389786 5.626422 5.332746 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904203 34 H 4.396461 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125453 5.740524 5.870939 4.948539 5.668877 37 H 8.624969 6.561796 6.816875 6.309137 7.040350 38 H 10.098279 8.346835 8.551346 8.271067 8.857045 39 H 8.614468 7.279909 6.928131 7.069157 7.210632 40 H 6.836624 5.136307 4.614071 4.607216 4.787257 41 H 4.017970 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095514 5.347455 44 H 2.719167 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281204 6.755866 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739651 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606900 11.480080 7.760468 32 H 6.767800 7.946076 7.060191 8.903328 7.156332 33 H 5.721309 7.616525 7.214024 11.287440 8.078928 34 H 2.423584 4.171092 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866120 44 H 3.376882 5.133313 5.001522 9.872623 6.121881 45 H 2.554099 3.920880 3.531989 8.118965 4.475604 46 H 2.763860 4.791778 4.182565 8.565565 5.078199 47 H 2.689352 4.480406 4.393029 9.430162 5.579016 48 H 3.434340 5.703705 5.399249 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912750 6.702727 27 C 8.693428 9.600047 9.352071 8.129130 7.045209 28 C 10.076189 10.982959 10.710593 9.465829 8.406497 29 C 10.839131 11.845549 11.699428 10.509322 9.368642 30 C 10.323083 11.429519 11.446310 10.350874 9.121088 31 C 8.969718 10.100058 10.178342 9.135322 7.873671 32 H 7.939396 8.388144 8.110537 7.338967 6.830647 33 H 9.098637 10.063152 10.119269 9.214177 8.156405 34 H 5.101225 5.995529 5.840262 4.722344 3.528226 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272146 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244301 9.036267 8.657041 7.382032 6.399435 42 H 11.916424 12.911794 12.736759 11.526077 10.407393 43 H 11.054631 12.213270 12.313020 11.263438 10.001015 44 H 7.088712 8.245801 8.555167 7.777016 6.541163 45 H 5.419256 6.517966 6.812321 6.091318 4.901662 46 H 6.433286 7.420271 7.299578 6.144511 4.914673 47 H 6.774053 7.930386 8.086415 7.124053 5.812614 48 H 7.826014 8.928280 8.927713 7.816118 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617320 5.600742 6.418599 7.181788 7.195466 33 H 3.147771 3.670812 4.079409 4.070079 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335491 9.140098 10.509889 11.159210 10.518708 38 H 10.049682 10.625033 12.010155 12.843367 12.381229 39 H 8.134251 8.165528 9.447837 10.583798 10.567411 40 H 5.881473 6.107344 7.446175 8.457388 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462597 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025304 4.971949 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751246 8.539596 5.213684 5.205115 37 H 9.141925 8.402584 9.278407 5.631283 6.814872 38 H 11.035705 9.148376 10.906004 7.020168 8.938935 39 H 9.429357 7.385177 9.487172 5.010267 8.078597 40 H 7.113850 6.458704 7.565437 2.740204 5.624266 41 H 3.368889 5.262733 4.234560 3.170632 4.520337 42 H 3.389604 7.961773 4.837056 6.929716 6.060441 43 H 2.135748 7.984900 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244733 2.639685 3.062175 47 H 4.424435 8.587071 6.821992 3.871227 2.512316 48 H 3.062600 7.870496 5.725135 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801831 10.083020 7.316492 5.416431 42 H 11.087517 12.242340 13.914914 11.559037 9.475983 43 H 9.723340 11.167063 13.133750 11.532195 9.223517 44 H 6.023989 7.103751 9.055158 8.290386 6.096561 45 H 4.826033 5.525851 7.338672 6.660675 4.587094 46 H 5.803184 6.868342 8.444966 6.372326 4.036984 47 H 5.371108 6.958234 8.858572 7.544031 5.157558 48 H 6.700435 8.105759 9.917398 8.081610 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393288 6.056407 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615377210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3118 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000102 0.000000623 0.000000135 2 9 0.000000292 0.000001077 0.000000637 3 9 -0.000000328 0.000000509 -0.000000031 4 8 -0.000000166 0.000000031 -0.000000080 5 7 0.000000673 0.000000040 0.000000351 6 7 0.000000738 -0.000000642 0.000000269 7 7 0.000000705 -0.000000377 0.000000473 8 7 -0.000000283 0.000000007 -0.000000034 9 7 -0.000000422 -0.000002034 -0.000001080 10 6 0.000000816 -0.000000750 0.000000446 11 6 0.000000863 -0.000000031 0.000000506 12 6 0.000000390 0.000000123 0.000000426 13 6 0.000000084 0.000000295 0.000000133 14 6 -0.000000154 0.000000690 0.000000143 15 6 -0.000000499 0.000000743 -0.000000100 16 6 -0.000000035 0.000000350 -0.000000024 17 6 0.000000032 0.000000108 0.000000002 18 6 -0.000000115 -0.000000161 -0.000000119 19 6 -0.000000389 -0.000001735 -0.000000949 20 6 -0.000000246 -0.000000517 -0.000000291 21 6 -0.000000078 -0.000000723 -0.000000430 22 6 -0.000000147 -0.000001091 -0.000000549 23 6 -0.000000395 -0.000001265 -0.000000759 24 6 -0.000000458 -0.000001139 -0.000000809 25 6 -0.000000384 -0.000000769 -0.000000519 26 6 0.000000024 0.000000579 0.000000241 27 6 -0.000000146 0.000000441 0.000000046 28 6 -0.000000107 0.000000592 0.000000167 29 6 -0.000000047 0.000001011 0.000000356 30 6 0.000000130 0.000001136 0.000000501 31 6 0.000000192 0.000000888 0.000000481 32 1 0.000000894 -0.000001004 0.000000269 33 1 0.000000844 0.000000201 0.000000747 34 1 -0.000000136 -0.000000112 -0.000000173 35 1 -0.000000021 0.000000844 0.000000324 36 1 0.000000002 0.000000116 0.000000037 37 1 0.000000048 -0.000000554 -0.000000199 38 1 -0.000000058 -0.000001250 -0.000000534 39 1 -0.000000581 -0.000001285 -0.000000902 40 1 -0.000000486 -0.000000590 -0.000000585 41 1 -0.000000241 0.000000156 -0.000000139 42 1 -0.000000035 0.000001141 0.000000403 43 1 0.000000248 0.000001393 0.000000723 44 1 0.000000555 0.000000422 0.000000551 45 1 0.000000446 0.000000032 0.000000377 46 1 -0.000000683 0.000000532 -0.000000298 47 1 -0.000000677 0.000000967 -0.000000117 48 1 -0.000000556 0.000000985 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000035 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= 5.91D-12 DEPred=-1.88D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.45045800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 -0.00000 -0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56102 0.00000 0.00000 0.00001 0.00001 -1.56101 D15 2.57658 0.00000 0.00000 0.00001 0.00001 2.57660 D16 0.53644 0.00000 0.00000 0.00001 0.00001 0.53645 D17 1.54051 0.00000 0.00000 0.00002 0.00002 1.54052 D18 -0.60507 0.00000 0.00000 0.00002 0.00002 -0.60505 D19 -2.64521 0.00000 0.00000 0.00002 0.00002 -2.64520 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00001 0.00001 0.92729 D31 3.04347 0.00000 0.00000 0.00001 0.00001 3.04347 D32 -1.12614 0.00000 0.00000 0.00001 0.00001 -1.12613 D33 3.05566 0.00000 0.00000 0.00001 0.00001 3.05567 D34 -1.11134 0.00000 0.00000 0.00001 0.00001 -1.11134 D35 1.00223 0.00000 0.00000 0.00001 0.00001 1.00224 D36 -1.13918 0.00000 0.00000 0.00001 0.00001 -1.13918 D37 0.97700 -0.00000 0.00000 0.00001 0.00001 0.97700 D38 3.09058 0.00000 0.00000 0.00001 0.00001 3.09058 D39 -1.05419 0.00000 0.00000 0.00000 0.00000 -1.05418 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02811 D45 1.01243 0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 D51 -1.05699 0.00000 0.00000 0.00000 0.00000 -1.05699 D52 -2.11154 -0.00000 0.00000 -0.00000 -0.00000 -2.11154 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 0.00000 0.00000 1.00726 D55 3.10225 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13042 -0.00000 0.00000 0.00000 0.00000 -1.13042 D58 0.96457 0.00000 0.00000 0.00000 0.00000 0.96457 D59 3.05524 -0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 0.00000 0.00000 0.00000 0.00000 3.08694 D61 -1.10126 0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36322 -0.00000 0.00000 -0.00001 -0.00001 2.36321 D64 -0.80572 -0.00000 0.00000 -0.00000 -0.00000 -0.80572 D65 -1.77099 -0.00000 0.00000 -0.00001 -0.00001 -1.77100 D66 1.34325 0.00000 0.00000 -0.00000 -0.00000 1.34325 D67 0.30249 -0.00000 0.00000 -0.00001 -0.00001 0.30248 D68 -2.86645 0.00000 0.00000 -0.00000 -0.00000 -2.86645 D69 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10468 0.00000 0.00000 -0.00000 -0.00000 3.10468 D72 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D73 2.87562 -0.00000 0.00000 -0.00003 -0.00003 2.87558 D74 -0.26706 -0.00000 0.00000 -0.00003 -0.00003 -0.26709 D75 -0.28159 -0.00000 0.00000 -0.00004 -0.00004 -0.28163 D76 2.85892 -0.00000 0.00000 -0.00004 -0.00004 2.85888 D77 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D78 -0.02909 -0.00000 0.00000 -0.00000 -0.00000 -0.02909 D79 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D80 3.11358 -0.00000 0.00000 -0.00000 -0.00000 3.11357 D81 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D82 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D83 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D84 3.13968 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0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.158247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976550 6.695304 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386829 9.360413 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203956 5.090589 6 7 0 2.122271 10.931487 5.941106 7 7 0 2.691553 12.622700 4.553003 8 7 0 -0.489684 7.380873 6.490438 9 7 0 3.765476 4.212462 11.970507 10 6 0 3.042659 11.807039 5.579354 11 6 0 1.468289 12.209234 4.271961 12 6 0 -0.110367 10.433907 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342776 4.378975 15 6 0 -1.366030 7.118857 3.456107 16 6 0 -1.475979 7.894148 5.808419 17 6 0 -2.183957 7.277346 8.050467 18 6 0 -0.864673 7.031821 7.769170 19 6 0 2.980412 4.692539 11.260195 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115362 6.360411 10.059266 22 6 0 0.815479 5.786783 10.908721 23 6 0 2.015185 5.282242 10.387341 24 6 0 2.268703 5.360249 9.011655 25 6 0 1.328081 5.933240 8.170914 26 6 0 0.068883 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299775 9.720095 0.665690 29 6 0 0.335907 10.505880 0.054371 30 6 0 -0.782582 10.869138 0.796872 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999940 11.861962 6.080452 33 1 0 0.813879 12.605664 3.508088 34 1 0 0.898240 7.980062 5.329390 35 1 0 -2.211522 8.977191 4.142399 36 1 0 -2.733955 7.069979 8.957255 37 1 0 -1.029245 6.767125 10.479604 38 1 0 0.623770 5.734296 11.974972 39 1 0 3.197099 4.969611 8.608939 40 1 0 1.518944 5.987345 7.104984 41 1 0 1.958264 8.675604 2.423279 42 1 0 0.459449 10.823637 -0.974775 43 1 0 -1.569419 11.481995 0.371147 44 1 0 -0.941496 11.084443 4.839075 45 1 0 -0.251446 10.109593 6.148627 46 1 0 -0.485079 6.498886 3.638100 47 1 0 -2.260436 6.516989 3.635706 48 1 0 -1.365577 7.427190 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441302 3.879320 5.595374 2.844139 0.000000 6 N 5.930893 5.179772 6.185992 3.081551 1.348539 7 N 7.626720 5.320049 5.638811 4.495311 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683480 13.136330 9.004440 10.161495 10 C 7.211359 5.838226 6.160405 4.060328 2.081009 11 C 6.590724 4.012932 5.245931 3.808229 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806262 5.595066 2.957217 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919589 18 C 2.540648 6.346714 8.770317 4.068560 5.337432 19 C 8.183196 11.567644 12.237239 7.970465 9.162647 20 C 3.979691 7.629873 9.467412 4.744954 6.048055 21 C 4.695276 8.721830 10.824947 6.069138 7.046541 22 C 6.069271 9.946339 11.620300 6.955148 7.955142 23 C 6.759252 10.210652 11.199102 6.757364 7.996143 24 C 6.292592 9.301365 9.893382 5.599381 7.131758 25 C 4.977813 7.982410 8.956743 4.461400 6.108651 26 C 5.260831 2.372493 3.623977 2.357390 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922372 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998600 6.913347 6.802452 4.783940 3.123112 33 H 6.772225 3.405399 5.056464 4.298940 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419137 8.734481 11.356800 6.573337 7.301457 38 H 6.765954 10.809611 12.669863 7.977461 8.806256 39 H 7.118197 9.740000 9.730065 5.786200 7.456144 40 H 4.921977 7.361053 7.945274 3.610322 5.606830 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146932 2.310669 6.149665 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648769 5.471444 2.622216 5.176641 47 H 3.462244 4.386564 6.570012 3.939970 5.954553 48 H 4.608827 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430449 0.000000 9 N 9.176007 11.265203 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952231 0.000000 11 C 2.201448 1.321481 5.662894 11.335477 2.085588 12 C 2.431634 3.599816 3.369514 10.035490 3.470106 13 C 3.293712 4.409001 2.965450 10.001892 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925276 3.169194 10.357340 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028744 8.035899 2.305422 7.756030 7.344524 18 C 5.241282 7.365351 1.377538 6.858447 6.547154 19 C 8.243397 10.390251 6.482229 1.162473 9.104501 20 C 5.629724 7.866687 2.461138 5.389760 6.853450 21 C 6.546829 8.798521 3.730683 4.829849 7.727124 22 C 7.269999 9.520744 4.875019 3.508328 8.343019 23 C 7.189885 9.401027 5.085713 2.591209 8.169787 24 C 6.363050 8.532384 4.248312 3.508925 7.344440 25 C 5.530394 7.726397 2.867737 4.831033 6.645109 26 C 4.018409 4.363597 4.421631 11.335526 4.647800 27 C 4.390743 4.473070 5.177745 11.501342 4.770321 28 C 5.474850 5.047115 6.527006 12.814547 5.615788 29 C 6.166514 5.501608 7.202099 13.905516 6.288479 30 C 5.908063 5.408615 6.683597 13.778473 6.195504 31 C 4.902781 4.859089 5.358745 12.559741 5.424609 32 H 2.100201 2.150279 6.356490 9.657255 1.081898 33 H 3.230222 2.148906 6.155658 12.278856 3.145697 34 H 3.253207 5.037145 1.906146 8.155997 4.393946 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898646 8.925597 3.349417 7.712827 8.198732 37 H 6.918954 9.124510 4.072009 5.633689 8.123642 38 H 8.103322 10.334963 5.833619 3.490891 9.145116 39 H 6.619407 8.676172 4.888210 3.492345 7.480150 40 H 5.114993 7.205245 2.520749 5.645391 6.206294 41 H 4.182226 4.544558 4.920422 10.692765 4.576309 42 H 7.113791 6.226978 8.275438 14.906971 7.113134 43 H 6.704929 6.078240 7.445182 14.691915 6.964362 44 H 3.259530 3.955644 4.080142 10.965265 4.116266 45 H 2.520537 4.186044 2.760345 9.209023 3.749202 46 H 5.634719 6.959104 2.985591 9.629329 6.662573 47 H 6.634062 7.914754 3.468624 10.539989 7.738554 48 H 6.076980 6.932220 4.175830 11.318492 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669242 4.379703 4.263925 3.667474 4.342976 19 C 10.374133 8.959118 8.918852 8.913629 9.256476 20 C 7.385881 5.359523 5.276053 4.929758 5.473959 21 C 8.379115 6.405311 6.522874 6.142223 6.763217 22 C 9.258543 7.483789 7.588470 7.339785 7.878760 23 C 9.256359 7.670940 7.620078 7.537317 7.927658 24 C 8.367434 6.824743 6.587925 6.593405 6.867903 25 C 7.389831 5.626443 5.332761 5.231843 5.558176 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723708 3.582587 2.532686 3.619729 3.661340 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848359 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627441 33 H 1.081163 2.855967 3.585267 4.860603 5.904215 34 H 4.396477 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125440 5.740513 5.870935 4.948540 5.668883 37 H 8.624909 6.561746 6.816847 6.309127 7.040358 38 H 10.098238 8.346799 8.551326 8.271061 8.857051 39 H 8.614540 7.279944 6.928155 7.069163 7.210622 40 H 6.836701 5.136353 4.614102 4.607223 4.787243 41 H 4.017990 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057268 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862933 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958937 12.719734 9.088213 31 C 4.527861 6.852907 6.606898 11.480080 7.760466 32 H 6.767809 7.946084 7.060204 8.903359 7.156350 33 H 5.721306 7.616508 7.214019 11.287452 8.078928 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515005 8.776599 8.662070 13.615030 9.866118 44 H 3.376874 5.133297 5.001510 9.872618 6.121871 45 H 2.554099 3.920870 3.531980 8.118960 4.475595 46 H 2.763860 4.791782 4.182565 8.565562 5.078199 47 H 2.689353 4.480414 4.393033 9.430161 5.579019 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070253 9.022088 7.912764 6.702742 27 C 8.693416 9.600037 9.352073 8.129146 7.045225 28 C 10.076178 10.982950 10.710596 9.465844 8.406513 29 C 10.839118 11.845539 11.699429 10.509336 9.368656 30 C 10.323069 11.429507 11.446310 10.350887 9.121102 31 C 8.969702 10.100045 10.178342 9.135335 7.873684 32 H 7.939378 8.388133 8.110565 7.339033 6.830711 33 H 9.098604 10.063127 10.119277 9.214217 8.156445 34 H 5.101213 5.995520 5.840262 4.722357 3.528243 35 H 6.800789 8.069979 8.397440 7.540845 6.166309 36 H 2.928300 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657045 7.382049 6.399453 42 H 11.916411 12.911784 12.736761 11.526092 10.407408 43 H 11.054616 12.213257 12.313020 11.263451 10.001028 44 H 7.088679 8.245773 8.555160 7.777030 6.541179 45 H 5.419223 6.517938 6.812315 6.091334 4.901681 46 H 6.433291 7.420275 7.299576 6.144502 4.914663 47 H 6.774067 7.930398 8.086415 7.124042 5.812601 48 H 7.826017 8.928282 8.927710 7.816112 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418578 7.181765 7.195446 33 H 3.147788 3.670842 4.079439 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210500 37 H 8.335464 9.140075 10.509865 11.159185 10.518681 38 H 10.049663 10.625017 12.010139 12.843349 12.381210 39 H 8.134275 8.165555 9.447864 10.583823 10.567434 40 H 5.881503 6.107376 7.446205 8.457416 8.301880 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221129 47 H 4.004046 4.723084 5.635245 5.956359 5.402244 48 H 2.662851 3.187452 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025314 4.971966 0.000000 35 H 2.829408 7.117599 4.766678 3.474743 0.000000 36 H 7.850807 8.751253 8.539575 5.213683 5.205115 37 H 9.141897 8.402535 9.278344 5.631262 6.814861 38 H 11.035685 9.148342 10.905960 7.020153 8.938928 39 H 9.429380 7.385276 9.487240 5.010290 8.078605 40 H 7.113877 6.458802 7.565508 2.740242 5.624275 41 H 3.368889 5.262721 4.234595 3.170632 4.520337 42 H 3.389604 7.961748 4.837076 6.929716 6.060440 43 H 2.135748 7.984879 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246115 7.405610 6.244752 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870490 5.725148 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305494 0.000000 38 H 4.707970 2.456689 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801810 10.083005 7.316521 5.416465 42 H 11.087516 12.242316 13.914896 11.559062 9.476010 43 H 9.723337 11.167035 13.133730 11.532217 9.223541 44 H 6.023972 7.103696 9.055117 8.290417 6.096599 45 H 4.826022 5.525796 7.338632 6.660706 4.587137 46 H 5.803189 6.868351 8.444974 6.372312 4.036963 47 H 5.371117 6.958257 8.858589 7.544011 5.157531 48 H 6.700440 8.105764 9.917402 8.081601 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393295 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613611329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3627 146. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000055 0.000000543 0.000000278 2 9 0.000000325 0.000001041 0.000000636 3 9 -0.000000296 0.000000491 -0.000000046 4 8 -0.000000069 -0.000000037 -0.000000100 5 7 0.000000533 -0.000000305 0.000000487 6 7 0.000000559 -0.000000409 0.000000262 7 7 0.000001136 -0.000000453 0.000000603 8 7 -0.000000110 0.000000030 -0.000000241 9 7 -0.000000476 -0.000002014 -0.000001137 10 6 0.000000818 -0.000000604 0.000000237 11 6 0.000000767 -0.000000081 0.000000627 12 6 0.000000469 0.000000208 0.000000363 13 6 0.000000010 0.000000354 0.000000180 14 6 -0.000000142 0.000000555 0.000000114 15 6 -0.000000556 0.000000812 -0.000000093 16 6 -0.000000164 0.000000402 0.000000111 17 6 -0.000000166 0.000000174 0.000000026 18 6 -0.000000192 -0.000000092 -0.000000186 19 6 -0.000000393 -0.000001689 -0.000000936 20 6 -0.000000175 -0.000000558 -0.000000399 21 6 -0.000000128 -0.000000731 -0.000000291 22 6 -0.000000174 -0.000001130 -0.000000539 23 6 -0.000000277 -0.000001350 -0.000000726 24 6 -0.000000423 -0.000001107 -0.000000718 25 6 -0.000000380 -0.000000706 -0.000000612 26 6 0.000000015 0.000000550 0.000000221 27 6 -0.000000131 0.000000414 0.000000068 28 6 -0.000000196 0.000000674 0.000000097 29 6 0.000000002 0.000000964 0.000000366 30 6 0.000000148 0.000001113 0.000000552 31 6 0.000000129 0.000000931 0.000000451 32 1 0.000000843 -0.000001018 0.000000250 33 1 0.000000782 0.000000273 0.000000643 34 1 -0.000000153 -0.000000118 -0.000000130 35 1 -0.000000005 0.000000880 0.000000319 36 1 -0.000000046 0.000000115 0.000000003 37 1 0.000000035 -0.000000604 -0.000000189 38 1 -0.000000088 -0.000001267 -0.000000534 39 1 -0.000000567 -0.000001265 -0.000000927 40 1 -0.000000453 -0.000000585 -0.000000566 41 1 -0.000000248 0.000000153 -0.000000112 42 1 -0.000000042 0.000001142 0.000000412 43 1 0.000000249 0.000001395 0.000000714 44 1 0.000000578 0.000000432 0.000000610 45 1 0.000000457 0.000000007 0.000000321 46 1 -0.000000654 0.000000533 -0.000000288 47 1 -0.000000651 0.000000970 -0.000000127 48 1 -0.000000553 0.000000964 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000592 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 0.000000035 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= -4.55D-12 DEPred=-1.16D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.37707297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-1.126836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695307 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111863 11.203954 5.090588 6 7 0 2.122267 10.931487 5.941120 7 7 0 2.691580 12.622674 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765484 4.212472 11.970505 10 6 0 3.042667 11.807024 5.579364 11 6 0 1.468315 12.209216 4.271950 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342783 4.378979 15 6 0 -1.366040 7.118864 3.456112 16 6 0 -1.475981 7.894156 5.808423 17 6 0 -2.183961 7.277344 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980419 4.692547 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115381 6.360371 10.059261 22 6 0 0.815462 5.786744 10.908716 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268725 5.360297 9.011660 25 6 0 1.328101 5.933285 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289556 1.978181 28 6 0 1.299768 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999944 11.861946 6.080470 33 1 0 0.813915 12.605641 3.508064 34 1 0 0.898236 7.980068 5.329392 35 1 0 -2.211526 8.977201 4.142405 36 1 0 -2.733959 7.069975 8.957255 37 1 0 -1.029281 6.767048 10.479597 38 1 0 0.623738 5.734224 11.974962 39 1 0 3.197136 4.969694 8.608947 40 1 0 1.518978 5.987422 7.104995 41 1 0 1.958257 8.675599 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941490 11.084454 4.839069 45 1 0 -0.251449 10.109603 6.148625 46 1 0 -0.485089 6.498893 3.638101 47 1 0 -2.260446 6.516997 3.635714 48 1 0 -1.365590 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879327 5.595377 2.844134 0.000000 6 N 5.930892 5.179779 6.186012 3.081556 1.348539 7 N 7.626729 5.320062 5.638804 4.495295 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683480 13.136325 9.004437 10.161485 10 C 7.211360 5.838237 6.160418 4.060323 2.081009 11 C 6.590737 4.012944 5.245916 3.808213 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712551 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919595 18 C 2.540648 6.346718 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237234 7.970463 9.162638 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721846 10.824957 6.069151 7.046569 22 C 6.069271 9.946353 11.620307 6.955159 7.955163 23 C 6.759254 10.210654 11.199098 6.757362 7.996136 24 C 6.292594 9.301354 9.893366 5.599365 7.131722 25 C 4.977815 7.982398 8.956727 4.461382 6.108613 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602072 1.352690 4.066142 3.684555 3.675215 32 H 7.998598 6.913358 6.802474 4.783937 3.123112 33 H 6.772244 3.405411 5.056430 4.298918 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843336 37 H 4.419135 8.734510 11.356821 6.573361 7.301510 38 H 6.765952 10.809632 12.669878 7.977478 8.806294 39 H 7.118199 9.739979 9.730037 5.786173 7.456085 40 H 4.921981 7.361029 7.945244 3.610284 5.606762 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435049 44 H 4.146949 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471438 2.622217 5.176638 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430438 0.000000 9 N 9.175991 11.265176 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952204 0.000000 11 C 2.201448 1.321481 5.662887 11.335460 2.085588 12 C 2.431634 3.599816 3.369516 10.035491 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925269 3.169196 10.357343 6.776706 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035904 2.305422 7.756031 7.344522 18 C 5.241276 7.365347 1.377538 6.858448 6.547146 19 C 8.243382 10.390227 6.482230 1.162473 9.104476 20 C 5.629715 7.866678 2.461138 5.389761 6.853437 21 C 6.546852 8.798546 3.730687 4.829849 7.727146 22 C 7.270016 9.520762 4.875022 3.508328 8.343034 23 C 7.189871 9.401007 5.085714 2.591209 8.169765 24 C 6.363005 8.532327 4.248310 3.508925 7.344381 25 C 5.530347 7.726342 2.867733 4.831033 6.645052 26 C 4.018421 4.363596 4.421631 11.335524 4.647808 27 C 4.390759 4.473063 5.177744 11.501338 4.770331 28 C 5.474869 5.047112 6.527005 12.814543 5.615802 29 C 6.166531 5.501613 7.202098 13.905512 6.288495 30 C 5.908077 5.408625 6.683597 13.778471 6.195519 31 C 4.902792 4.859097 5.358745 12.559739 5.424621 32 H 2.100200 2.150279 6.356476 9.657221 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253204 5.037129 1.906144 8.155995 4.393935 35 H 5.082949 6.123602 3.320578 10.941044 6.138346 36 H 6.898644 8.925605 3.349417 7.712831 8.198731 37 H 6.919002 9.124569 4.072017 5.633688 8.123695 38 H 8.103357 10.335003 5.833623 3.490891 9.145152 39 H 6.619337 8.676084 4.888206 3.492345 7.480062 40 H 5.114914 7.205155 2.520741 5.645390 6.206202 41 H 4.182241 4.544543 4.920420 10.692760 4.576314 42 H 7.113810 6.226984 8.275438 14.906968 7.113152 43 H 6.704943 6.078255 7.445182 14.691914 6.964379 44 H 3.259528 3.955648 4.080148 10.965269 4.116267 45 H 2.520532 4.186045 2.760347 9.209028 3.749200 46 H 5.634723 6.959092 2.985594 9.629333 6.662569 47 H 6.634063 7.914749 3.468625 10.539992 7.738551 48 H 6.076988 6.932216 4.175832 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669243 4.379710 4.263927 3.667474 4.342975 19 C 10.374118 8.959119 8.918851 8.913629 9.256479 20 C 7.385877 5.359528 5.276055 4.929758 5.473959 21 C 8.379144 6.405340 6.522890 6.142228 6.763212 22 C 9.258565 7.483813 7.588483 7.339788 7.878756 23 C 9.256347 7.670942 7.620078 7.537318 7.927660 24 C 8.367389 6.824723 6.587911 6.593402 6.867910 25 C 7.389786 5.626421 5.332746 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904204 34 H 4.396461 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125453 5.740524 5.870939 4.948540 5.668877 37 H 8.624968 6.561795 6.816875 6.309136 7.040350 38 H 10.098278 8.346834 8.551346 8.271067 8.857045 39 H 8.614468 7.279909 6.928131 7.069157 7.210633 40 H 6.836624 5.136307 4.614071 4.607216 4.787258 41 H 4.017970 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281204 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606900 11.480080 7.760468 32 H 6.767801 7.946077 7.060192 8.903327 7.156332 33 H 5.721309 7.616525 7.214024 11.287440 8.078928 34 H 2.423584 4.171092 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776603 8.662072 13.615029 9.866119 44 H 3.376882 5.133314 5.001522 9.872622 6.121881 45 H 2.554099 3.920880 3.531988 8.118965 4.475603 46 H 2.763860 4.791778 4.182565 8.565566 5.078199 47 H 2.689352 4.480406 4.393029 9.430163 5.579016 48 H 3.434340 5.703705 5.399250 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022087 7.912750 6.702727 27 C 8.693428 9.600047 9.352071 8.129130 7.045209 28 C 10.076189 10.982959 10.710593 9.465829 8.406498 29 C 10.839130 11.845549 11.699428 10.509322 9.368642 30 C 10.323083 11.429519 11.446310 10.350874 9.121088 31 C 8.969717 10.100057 10.178342 9.135322 7.873671 32 H 7.939396 8.388144 8.110537 7.338967 6.830647 33 H 9.098636 10.063151 10.119268 9.214177 8.156405 34 H 5.101225 5.995529 5.840261 4.722344 3.528226 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244301 9.036267 8.657041 7.382032 6.399435 42 H 11.916423 12.911794 12.736758 11.526077 10.407394 43 H 11.054631 12.213269 12.313020 11.263439 10.001015 44 H 7.088711 8.245800 8.555166 7.777015 6.541163 45 H 5.419256 6.517965 6.812321 6.091317 4.901661 46 H 6.433286 7.420271 7.299579 6.144512 4.914674 47 H 6.774053 7.930387 8.086416 7.124054 5.812614 48 H 7.826014 8.928281 8.927713 7.816119 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418598 7.181787 7.195465 33 H 3.147771 3.670812 4.079410 4.070080 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210504 37 H 8.335490 9.140098 10.509888 11.159210 10.518708 38 H 10.049682 10.625033 12.010155 12.843366 12.381229 39 H 8.134251 8.165528 9.447837 10.583798 10.567411 40 H 5.881474 6.107345 7.446175 8.457388 8.301854 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187453 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971949 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751247 8.539596 5.213684 5.205115 37 H 9.141925 8.402583 9.278406 5.631283 6.814872 38 H 11.035705 9.148375 10.906003 7.020168 8.938935 39 H 9.429358 7.385176 9.487172 5.010267 8.078597 40 H 7.113851 6.458705 7.565437 2.740204 5.624266 41 H 3.368889 5.262732 4.234561 3.170632 4.520337 42 H 3.389604 7.961773 4.837056 6.929716 6.060441 43 H 2.135748 7.984899 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598880 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244734 2.639685 3.062175 47 H 4.424435 8.587071 6.821992 3.871227 2.512316 48 H 3.062600 7.870496 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801831 10.083020 7.316492 5.416431 42 H 11.087517 12.242340 13.914914 11.559037 9.475983 43 H 9.723341 11.167063 13.133750 11.532195 9.223517 44 H 6.023989 7.103750 9.055157 8.290386 6.096561 45 H 4.826033 5.525850 7.338671 6.660675 4.587093 46 H 5.803184 6.868342 8.444967 6.372327 4.036984 47 H 5.371108 6.958235 8.858573 7.544031 5.157558 48 H 6.700435 8.105759 9.917398 8.081610 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393288 6.056408 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550593 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615353183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2599 479. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000105 0.000000625 0.000000144 2 9 0.000000296 0.000001071 0.000000639 3 9 -0.000000324 0.000000507 -0.000000032 4 8 -0.000000162 0.000000027 -0.000000081 5 7 0.000000709 0.000000060 0.000000335 6 7 0.000000724 -0.000000649 0.000000297 7 7 0.000000688 -0.000000388 0.000000456 8 7 -0.000000263 0.000000007 -0.000000034 9 7 -0.000000421 -0.000002038 -0.000001079 10 6 0.000000814 -0.000000759 0.000000445 11 6 0.000000828 -0.000000021 0.000000495 12 6 0.000000392 0.000000131 0.000000418 13 6 0.000000078 0.000000295 0.000000142 14 6 -0.000000146 0.000000674 0.000000137 15 6 -0.000000507 0.000000747 -0.000000102 16 6 -0.000000045 0.000000348 0.000000010 17 6 0.000000030 0.000000119 -0.000000011 18 6 -0.000000114 -0.000000159 -0.000000142 19 6 -0.000000406 -0.000001718 -0.000000962 20 6 -0.000000242 -0.000000514 -0.000000316 21 6 -0.000000074 -0.000000728 -0.000000402 22 6 -0.000000132 -0.000001101 -0.000000556 23 6 -0.000000393 -0.000001268 -0.000000768 24 6 -0.000000464 -0.000001134 -0.000000783 25 6 -0.000000367 -0.000000774 -0.000000522 26 6 0.000000019 0.000000577 0.000000244 27 6 -0.000000141 0.000000438 0.000000049 28 6 -0.000000115 0.000000602 0.000000158 29 6 -0.000000045 0.000001006 0.000000358 30 6 0.000000135 0.000001133 0.000000504 31 6 0.000000187 0.000000891 0.000000477 32 1 0.000000910 -0.000001006 0.000000283 33 1 0.000000850 0.000000200 0.000000754 34 1 -0.000000142 -0.000000108 -0.000000173 35 1 -0.000000022 0.000000849 0.000000322 36 1 -0.000000010 0.000000114 0.000000043 37 1 0.000000040 -0.000000556 -0.000000196 38 1 -0.000000061 -0.000001250 -0.000000539 39 1 -0.000000587 -0.000001283 -0.000000904 40 1 -0.000000484 -0.000000593 -0.000000581 41 1 -0.000000244 0.000000157 -0.000000137 42 1 -0.000000035 0.000001141 0.000000404 43 1 0.000000249 0.000001393 0.000000723 44 1 0.000000561 0.000000422 0.000000558 45 1 0.000000451 0.000000030 0.000000368 46 1 -0.000000680 0.000000533 -0.000000296 47 1 -0.000000675 0.000000967 -0.000000118 48 1 -0.000000556 0.000000983 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000034 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.91D-11 DEPred=-1.13D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.07137861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 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 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.520511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976551 6.695304 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386829 9.360412 -0.036204 4 8 0 1.081052 8.426429 4.479427 5 7 0 1.111856 11.203957 5.090588 6 7 0 2.122271 10.931488 5.941106 7 7 0 2.691554 12.622699 4.553002 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765476 4.212461 11.970507 10 6 0 3.042659 11.807038 5.579354 11 6 0 1.468291 12.209234 4.271960 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342777 4.378975 15 6 0 -1.366030 7.118857 3.456108 16 6 0 -1.475979 7.894149 5.808419 17 6 0 -2.183957 7.277346 8.050467 18 6 0 -0.864673 7.031822 7.769171 19 6 0 2.980412 4.692538 11.260194 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115364 6.360407 10.059265 22 6 0 0.815477 5.786779 10.908721 23 6 0 2.015185 5.282242 10.387341 24 6 0 2.268704 5.360252 9.011655 25 6 0 1.328083 5.933244 8.170915 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665690 29 6 0 0.335907 10.505879 0.054370 30 6 0 -0.782583 10.869138 0.796871 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999940 11.861962 6.080452 33 1 0 0.813880 12.605662 3.508085 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211523 8.977192 4.142400 36 1 0 -2.733955 7.069980 8.957255 37 1 0 -1.029248 6.767118 10.479603 38 1 0 0.623767 5.734289 11.974971 39 1 0 3.197102 4.969618 8.608940 40 1 0 1.518947 5.987352 7.104985 41 1 0 1.958263 8.675604 2.423279 42 1 0 0.459448 10.823636 -0.974776 43 1 0 -1.569419 11.481994 0.371147 44 1 0 -0.941496 11.084444 4.839074 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485080 6.498887 3.638100 47 1 0 -2.260437 6.516990 3.635707 48 1 0 -1.365578 7.427191 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879320 5.595374 2.844139 0.000000 6 N 5.930893 5.179772 6.185993 3.081552 1.348539 7 N 7.626721 5.320049 5.638811 4.495310 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374983 9 N 9.342828 12.683480 13.136330 9.004440 10.161496 10 C 7.211359 5.838227 6.160405 4.060328 2.081009 11 C 6.590725 4.012932 5.245930 3.808229 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770317 4.068560 5.337432 19 C 8.183196 11.567644 12.237239 7.970465 9.162648 20 C 3.979691 7.629874 9.467412 4.744954 6.048056 21 C 4.695276 8.721832 10.824948 6.069139 7.046545 22 C 6.069271 9.946341 11.620301 6.955149 7.955145 23 C 6.759253 10.210653 11.199102 6.757364 7.996143 24 C 6.292592 9.301364 9.893381 5.599380 7.131756 25 C 4.977813 7.982409 8.956742 4.461399 6.108648 26 C 5.260831 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602068 1.352690 4.066142 3.684555 3.675208 32 H 7.998600 6.913347 6.802453 4.783940 3.123112 33 H 6.772226 3.405399 5.056462 4.298939 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843329 37 H 4.419137 8.734483 11.356802 6.573340 7.301462 38 H 6.765954 10.809614 12.669865 7.977462 8.806261 39 H 7.118197 9.739998 9.730063 5.786198 7.456140 40 H 4.921977 7.361051 7.945271 3.610319 5.606825 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364054 2.554662 4.507654 5.765366 5.435041 44 H 4.146933 2.310669 6.149664 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719342 2.043445 46 H 4.204451 4.648769 5.471444 2.622216 5.176641 47 H 3.462244 4.386564 6.570012 3.939971 5.954553 48 H 4.608827 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430449 0.000000 9 N 9.176008 11.265203 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952231 0.000000 11 C 2.201448 1.321481 5.662894 11.335478 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293712 4.409000 2.965450 10.001893 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723873 15 C 5.734074 6.925275 3.169194 10.357340 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028744 8.035899 2.305422 7.756030 7.344524 18 C 5.241283 7.365351 1.377538 6.858447 6.547155 19 C 8.243397 10.390252 6.482229 1.162473 9.104501 20 C 5.629725 7.866688 2.461138 5.389760 6.853450 21 C 6.546833 8.798524 3.730683 4.829849 7.727128 22 C 7.270002 9.520748 4.875019 3.508328 8.343022 23 C 7.189886 9.401027 5.085713 2.591209 8.169787 24 C 6.363048 8.532381 4.248312 3.508925 7.344436 25 C 5.530391 7.726394 2.867737 4.831033 6.645105 26 C 4.018410 4.363597 4.421631 11.335526 4.647801 27 C 4.390743 4.473070 5.177745 11.501342 4.770322 28 C 5.474851 5.047114 6.527006 12.814547 5.615789 29 C 6.166515 5.501608 7.202099 13.905516 6.288479 30 C 5.908064 5.408615 6.683597 13.778473 6.195504 31 C 4.902781 4.859089 5.358745 12.559741 5.424609 32 H 2.100201 2.150279 6.356490 9.657255 1.081898 33 H 3.230222 2.148906 6.155658 12.278857 3.145697 34 H 3.253207 5.037145 1.906146 8.155997 4.393945 35 H 5.082950 6.123600 3.320578 10.941044 6.138346 36 H 6.898647 8.925598 3.349417 7.712827 8.198732 37 H 6.918959 9.124517 4.072010 5.633689 8.123649 38 H 8.103327 10.334968 5.833620 3.490891 9.145121 39 H 6.619402 8.676167 4.888210 3.492345 7.480144 40 H 5.114987 7.205238 2.520748 5.645391 6.206287 41 H 4.182226 4.544557 4.920422 10.692765 4.576309 42 H 7.113792 6.226978 8.275438 14.906972 7.113134 43 H 6.704930 6.078241 7.445182 14.691915 6.964362 44 H 3.259530 3.955644 4.080143 10.965266 4.116266 45 H 2.520537 4.186044 2.760345 9.209024 3.749202 46 H 5.634720 6.959104 2.985591 9.629329 6.662573 47 H 6.634062 7.914754 3.468624 10.539989 7.738553 48 H 6.076981 6.932220 4.175830 11.318491 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479220 17 C 7.206910 4.782679 4.811649 3.912250 4.669289 18 C 6.669242 4.379704 4.263925 3.667474 4.342976 19 C 10.374133 8.959119 8.918852 8.913629 9.256476 20 C 7.385882 5.359523 5.276053 4.929758 5.473958 21 C 8.379119 6.405314 6.522876 6.142224 6.763217 22 C 9.258547 7.483792 7.588472 7.339785 7.878759 23 C 9.256360 7.670941 7.620079 7.537317 7.927658 24 C 8.367432 6.824742 6.587924 6.593405 6.867903 25 C 7.389828 5.626442 5.332760 5.231843 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619729 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093164 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130574 4.456891 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396476 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624915 6.561750 6.816850 6.309128 7.040357 38 H 10.098243 8.346802 8.551328 8.271062 8.857051 39 H 8.614535 7.279942 6.928153 7.069163 7.210622 40 H 6.836696 5.136349 4.614100 4.607223 4.787244 41 H 4.017989 3.823911 2.724596 3.859940 3.813282 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997289 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868285 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739653 29 C 6.573670 8.983914 8.545678 12.898017 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527861 6.852908 6.606898 11.480081 7.760466 32 H 6.767808 7.946084 7.060204 8.903359 7.156350 33 H 5.721306 7.616509 7.214020 11.287453 8.078929 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261834 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746829 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515006 8.776599 8.662070 13.615030 9.866118 44 H 3.376875 5.133298 5.001511 9.872619 6.121872 45 H 2.554099 3.920871 3.531981 8.118961 4.475596 46 H 2.763860 4.791781 4.182565 8.565562 5.078198 47 H 2.689353 4.480413 4.393032 9.430161 5.579018 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070254 9.022088 7.912763 6.702741 27 C 8.693418 9.600038 9.352073 8.129145 7.045224 28 C 10.076179 10.982951 10.710596 9.465843 8.406512 29 C 10.839119 11.845540 11.699429 10.509335 9.368655 30 C 10.323070 11.429509 11.446310 10.350886 9.121101 31 C 8.969704 10.100046 10.178342 9.135334 7.873683 32 H 7.939382 8.388137 8.110565 7.339030 6.830707 33 H 9.098608 10.063130 10.119278 9.214215 8.156442 34 H 5.101215 5.995521 5.840263 4.722357 3.528242 35 H 6.800790 8.069979 8.397440 7.540844 6.166309 36 H 2.928299 4.248916 5.272142 5.287034 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657045 7.382047 6.399451 42 H 11.916413 12.911785 12.736761 11.526091 10.407407 43 H 11.054618 12.213258 12.313020 11.263450 10.001027 44 H 7.088682 8.245776 8.555161 7.777029 6.541178 45 H 5.419226 6.517941 6.812316 6.091333 4.901680 46 H 6.433291 7.420274 7.299575 6.144502 4.914664 47 H 6.774065 7.930396 8.086415 7.124042 5.812602 48 H 7.826016 8.928282 8.927710 7.816113 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600728 6.418579 7.181766 7.195447 33 H 3.147787 3.670840 4.079438 4.070098 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335467 9.140077 10.509868 11.159187 10.518684 38 H 10.049665 10.625019 12.010141 12.843351 12.381212 39 H 8.134273 8.165552 9.447862 10.583821 10.567433 40 H 5.881501 6.107373 7.446202 8.457413 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991177 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438118 5.221128 47 H 4.004045 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187452 3.923816 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094509 4.161867 0.000000 34 H 4.431180 5.025314 4.971965 0.000000 35 H 2.829408 7.117599 4.766678 3.474743 0.000000 36 H 7.850807 8.751253 8.539577 5.213683 5.205115 37 H 9.141900 8.402541 9.278350 5.631264 6.814862 38 H 11.035687 9.148348 10.905965 7.020155 8.938929 39 H 9.429379 7.385270 9.487235 5.010288 8.078604 40 H 7.113875 6.458795 7.565503 2.740239 5.624274 41 H 3.368889 5.262722 4.234593 3.170632 4.520337 42 H 3.389604 7.961749 4.837074 6.929716 6.060440 43 H 2.135748 7.984880 4.096722 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557114 45 H 4.104364 4.598883 3.786520 2.554962 3.024762 46 H 4.246115 7.405610 6.244750 2.639682 3.062176 47 H 4.424437 8.587074 6.821997 3.871226 2.512315 48 H 3.062604 7.870490 5.725148 3.737170 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801812 10.083007 7.316519 5.416462 42 H 11.087516 12.242318 13.914898 11.559060 9.476007 43 H 9.723337 11.167038 13.133732 11.532216 9.223539 44 H 6.023973 7.103701 9.055121 8.290414 6.096595 45 H 4.826023 5.525801 7.338636 6.660704 4.587133 46 H 5.803188 6.868350 8.444973 6.372313 4.036964 47 H 5.371117 6.958255 8.858588 7.544013 5.157533 48 H 6.700439 8.105763 9.917401 8.081601 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904012 4.822616 48 H 3.550591 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613469629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000022 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2650 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 0.000000545 0.000000268 2 9 0.000000327 0.000001042 0.000000632 3 9 -0.000000295 0.000000491 -0.000000047 4 8 -0.000000073 -0.000000034 -0.000000096 5 7 0.000000532 -0.000000305 0.000000492 6 7 0.000000552 -0.000000406 0.000000240 7 7 0.000001146 -0.000000434 0.000000598 8 7 -0.000000123 0.000000025 -0.000000227 9 7 -0.000000471 -0.000002016 -0.000001132 10 6 0.000000817 -0.000000610 0.000000246 11 6 0.000000765 -0.000000100 0.000000640 12 6 0.000000474 0.000000210 0.000000366 13 6 0.000000008 0.000000357 0.000000171 14 6 -0.000000143 0.000000562 0.000000115 15 6 -0.000000554 0.000000812 -0.000000091 16 6 -0.000000172 0.000000403 0.000000095 17 6 -0.000000148 0.000000165 0.000000026 18 6 -0.000000181 -0.000000096 -0.000000167 19 6 -0.000000385 -0.000001696 -0.000000929 20 6 -0.000000182 -0.000000555 -0.000000397 21 6 -0.000000126 -0.000000727 -0.000000312 22 6 -0.000000190 -0.000001119 -0.000000533 23 6 -0.000000278 -0.000001349 -0.000000726 24 6 -0.000000423 -0.000001108 -0.000000739 25 6 -0.000000397 -0.000000702 -0.000000605 26 6 0.000000018 0.000000551 0.000000216 27 6 -0.000000136 0.000000416 0.000000071 28 6 -0.000000191 0.000000667 0.000000104 29 6 0.000000002 0.000000967 0.000000362 30 6 0.000000142 0.000001115 0.000000556 31 6 0.000000130 0.000000928 0.000000456 32 1 0.000000843 -0.000001015 0.000000247 33 1 0.000000784 0.000000273 0.000000645 34 1 -0.000000147 -0.000000122 -0.000000129 35 1 -0.000000004 0.000000878 0.000000320 36 1 -0.000000044 0.000000116 0.000000004 37 1 0.000000039 -0.000000604 -0.000000189 38 1 -0.000000086 -0.000001267 -0.000000531 39 1 -0.000000564 -0.000001268 -0.000000926 40 1 -0.000000452 -0.000000586 -0.000000565 41 1 -0.000000249 0.000000154 -0.000000114 42 1 -0.000000041 0.000001143 0.000000410 43 1 0.000000248 0.000001396 0.000000713 44 1 0.000000577 0.000000431 0.000000608 45 1 0.000000455 0.000000007 0.000000322 46 1 -0.000000654 0.000000533 -0.000000288 47 1 -0.000000652 0.000000970 -0.000000126 48 1 -0.000000553 0.000000965 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000592 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 0.000000032 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= 7.28D-12 DEPred=-9.52D-12 R=-7.64D-01 Trust test=-7.64D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.89960009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-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 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-8.732800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695306 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386821 9.360401 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111863 11.203954 5.090588 6 7 0 2.122268 10.931487 5.941119 7 7 0 2.691579 12.622675 4.552997 8 7 0 -0.489686 7.380881 6.490441 9 7 0 3.765484 4.212473 11.970505 10 6 0 3.042667 11.807024 5.579363 11 6 0 1.468314 12.209217 4.271950 12 6 0 -0.110365 10.433913 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352877 8.342783 4.378978 15 6 0 -1.366040 7.118864 3.456111 16 6 0 -1.475981 7.894155 5.808423 17 6 0 -2.183961 7.277344 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980418 4.692548 11.260193 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115381 6.360372 10.059261 22 6 0 0.815462 5.786746 10.908716 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268724 5.360296 9.011660 25 6 0 1.328100 5.933284 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289557 1.978181 28 6 0 1.299768 9.720087 0.665686 29 6 0 0.335901 10.505873 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999944 11.861946 6.080469 33 1 0 0.813914 12.605642 3.508065 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733959 7.069975 8.957255 37 1 0 -1.029280 6.767051 10.479597 38 1 0 0.623739 5.734227 11.974962 39 1 0 3.197135 4.969691 8.608947 40 1 0 1.518977 5.987420 7.104994 41 1 0 1.958257 8.675599 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941490 11.084454 4.839069 45 1 0 -0.251449 10.109602 6.148625 46 1 0 -0.485089 6.498892 3.638101 47 1 0 -2.260446 6.516997 3.635713 48 1 0 -1.365590 7.427197 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879327 5.595377 2.844134 0.000000 6 N 5.930892 5.179778 6.186011 3.081556 1.348539 7 N 7.626729 5.320061 5.638805 4.495296 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374978 9 N 9.342829 12.683480 13.136325 9.004437 10.161485 10 C 7.211360 5.838237 6.160418 4.060323 2.081009 11 C 6.590737 4.012943 5.245916 3.808214 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712551 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519742 4.973230 5.919595 18 C 2.540648 6.346717 8.770316 4.068561 5.337432 19 C 8.183197 11.567644 12.237234 7.970463 9.162638 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721846 10.824956 6.069151 7.046568 22 C 6.069271 9.946352 11.620307 6.955158 7.955162 23 C 6.759254 10.210654 11.199098 6.757362 7.996135 24 C 6.292594 9.301354 9.893366 5.599365 7.131723 25 C 4.977815 7.982399 8.956727 4.461383 6.108614 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684555 3.675214 32 H 7.998598 6.913357 6.802473 4.783937 3.123112 33 H 6.772244 3.405411 5.056431 4.298919 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843336 37 H 4.419135 8.734508 11.356820 6.573360 7.301508 38 H 6.765952 10.809631 12.669878 7.977477 8.806292 39 H 7.118199 9.739980 9.730038 5.786174 7.456087 40 H 4.921981 7.361030 7.945245 3.610285 5.606764 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364058 2.554662 4.507654 5.765366 5.435048 44 H 4.146949 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471439 2.622217 5.176638 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877589 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430438 0.000000 9 N 9.175991 11.265177 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952205 0.000000 11 C 2.201448 1.321481 5.662887 11.335460 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357343 6.776706 16 C 4.710667 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035904 2.305422 7.756031 7.344522 18 C 5.241276 7.365347 1.377538 6.858448 6.547146 19 C 8.243382 10.390228 6.482230 1.162473 9.104476 20 C 5.629715 7.866678 2.461138 5.389761 6.853437 21 C 6.546851 8.798545 3.730687 4.829849 7.727145 22 C 7.270015 9.520762 4.875022 3.508328 8.343033 23 C 7.189872 9.401007 5.085714 2.591209 8.169765 24 C 6.363006 8.532329 4.248310 3.508925 7.344383 25 C 5.530348 7.726344 2.867733 4.831033 6.645054 26 C 4.018421 4.363596 4.421631 11.335524 4.647808 27 C 4.390758 4.473064 5.177744 11.501338 4.770330 28 C 5.474868 5.047112 6.527005 12.814543 5.615802 29 C 6.166531 5.501613 7.202098 13.905512 6.288494 30 C 5.908077 5.408625 6.683597 13.778471 6.195519 31 C 4.902792 4.859096 5.358745 12.559739 5.424620 32 H 2.100200 2.150279 6.356477 9.657222 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253204 5.037129 1.906144 8.155995 4.393936 35 H 5.082949 6.123602 3.320578 10.941044 6.138346 36 H 6.898644 8.925605 3.349417 7.712831 8.198732 37 H 6.919000 9.124566 4.072016 5.633688 8.123693 38 H 8.103355 10.335001 5.833623 3.490891 9.145150 39 H 6.619339 8.676086 4.888206 3.492345 7.480064 40 H 5.114916 7.205158 2.520742 5.645390 6.206205 41 H 4.182241 4.544544 4.920420 10.692760 4.576314 42 H 7.113809 6.226984 8.275438 14.906968 7.113151 43 H 6.704942 6.078254 7.445182 14.691914 6.964378 44 H 3.259528 3.955648 4.080147 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209027 3.749200 46 H 5.634722 6.959093 2.985594 9.629333 6.662570 47 H 6.634063 7.914750 3.468625 10.539992 7.738551 48 H 6.076987 6.932216 4.175832 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669243 4.379710 4.263927 3.667474 4.342975 19 C 10.374118 8.959118 8.918851 8.913629 9.256479 20 C 7.385877 5.359527 5.276054 4.929758 5.473959 21 C 8.379143 6.405338 6.522889 6.142228 6.763213 22 C 9.258564 7.483811 7.588482 7.339788 7.878757 23 C 9.256347 7.670942 7.620078 7.537318 7.927661 24 C 8.367391 6.824724 6.587912 6.593403 6.867910 25 C 7.389787 5.626422 5.332746 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396462 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125453 5.740523 5.870939 4.948540 5.668878 37 H 8.624965 6.561793 6.816874 6.309136 7.040350 38 H 10.098277 8.346832 8.551345 8.271067 8.857046 39 H 8.614470 7.279910 6.928132 7.069158 7.210633 40 H 6.836627 5.136308 4.614072 4.607216 4.787257 41 H 4.017971 3.823910 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606900 11.480080 7.760467 32 H 6.767801 7.946078 7.060192 8.903328 7.156333 33 H 5.721309 7.616524 7.214024 11.287440 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893309 42 H 7.638030 10.050811 9.622253 13.915460 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866119 44 H 3.376882 5.133313 5.001521 9.872622 6.121880 45 H 2.554099 3.920880 3.531988 8.118964 4.475602 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480406 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030054 9.070264 9.022087 7.912751 6.702728 27 C 8.693428 9.600047 9.352071 8.129131 7.045209 28 C 10.076189 10.982959 10.710593 9.465830 8.406498 29 C 10.839130 11.845549 11.699428 10.509323 9.368642 30 C 10.323082 11.429519 11.446310 10.350874 9.121089 31 C 8.969717 10.100057 10.178342 9.135322 7.873671 32 H 7.939395 8.388143 8.110537 7.338969 6.830649 33 H 9.098635 10.063150 10.119268 9.214178 8.156406 34 H 5.101225 5.995529 5.840261 4.722344 3.528227 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244300 9.036267 8.657042 7.382032 6.399436 42 H 11.916423 12.911793 12.736759 11.526078 10.407394 43 H 11.054630 12.213269 12.313020 11.263439 10.001016 44 H 7.088710 8.245799 8.555165 7.777015 6.541163 45 H 5.419254 6.517964 6.812320 6.091318 4.901662 46 H 6.433287 7.420272 7.299579 6.144512 4.914674 47 H 6.774054 7.930388 8.086417 7.124054 5.812614 48 H 7.826014 8.928281 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600741 6.418597 7.181786 7.195464 33 H 3.147772 3.670814 4.079411 4.070081 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210504 37 H 8.335489 9.140097 10.509887 11.159209 10.518706 38 H 10.049681 10.625033 12.010155 12.843366 12.381228 39 H 8.134252 8.165529 9.447838 10.583799 10.567412 40 H 5.881475 6.107346 7.446176 8.457389 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971950 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751248 8.539595 5.213684 5.205115 37 H 9.141924 8.402582 9.278404 5.631282 6.814871 38 H 11.035704 9.148374 10.906001 7.020167 8.938935 39 H 9.429358 7.385179 9.487175 5.010267 8.078598 40 H 7.113852 6.458708 7.565440 2.740205 5.624267 41 H 3.368889 5.262732 4.234563 3.170632 4.520337 42 H 3.389604 7.961771 4.837057 6.929716 6.060441 43 H 2.135748 7.984898 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677130 3.641734 2.557117 45 H 4.104362 4.598880 3.786525 2.554963 3.024756 46 H 4.246111 7.405608 6.244734 2.639685 3.062175 47 H 4.424435 8.587071 6.821992 3.871227 2.512316 48 H 3.062601 7.870495 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801830 10.083019 7.316493 5.416433 42 H 11.087517 12.242339 13.914913 11.559038 9.475984 43 H 9.723341 11.167061 13.133749 11.532196 9.223518 44 H 6.023989 7.103748 9.055155 8.290387 6.096562 45 H 4.826033 5.525848 7.338669 6.660676 4.587095 46 H 5.803184 6.868342 8.444967 6.372327 4.036984 47 H 5.371108 6.958236 8.858574 7.544031 5.157558 48 H 6.700435 8.105759 9.917399 8.081610 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056408 4.762143 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615303510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000021 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1099 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000613 0.000000162 2 9 0.000000294 0.000001069 0.000000642 3 9 -0.000000323 0.000000507 -0.000000031 4 8 -0.000000144 0.000000016 -0.000000082 5 7 0.000000651 0.000000022 0.000000335 6 7 0.000000755 -0.000000665 0.000000326 7 7 0.000000718 -0.000000442 0.000000536 8 7 -0.000000215 0.000000018 -0.000000106 9 7 -0.000000380 -0.000002065 -0.000001042 10 6 0.000000829 -0.000000680 0.000000367 11 6 0.000000856 0.000000023 0.000000480 12 6 0.000000377 0.000000130 0.000000406 13 6 0.000000070 0.000000288 0.000000146 14 6 -0.000000148 0.000000657 0.000000147 15 6 -0.000000513 0.000000754 -0.000000099 16 6 -0.000000091 0.000000367 -0.000000002 17 6 -0.000000034 0.000000142 -0.000000012 18 6 -0.000000157 -0.000000159 -0.000000107 19 6 -0.000000661 -0.000001560 -0.000001192 20 6 -0.000000221 -0.000000522 -0.000000324 21 6 -0.000000077 -0.000000732 -0.000000326 22 6 0.000000031 -0.000001169 -0.000000603 23 6 -0.000000289 -0.000001333 -0.000000677 24 6 -0.000000478 -0.000001159 -0.000000596 25 6 -0.000000312 -0.000000798 -0.000000539 26 6 0.000000019 0.000000578 0.000000243 27 6 -0.000000133 0.000000436 0.000000043 28 6 -0.000000129 0.000000615 0.000000149 29 6 -0.000000040 0.000001000 0.000000366 30 6 0.000000145 0.000001129 0.000000499 31 6 0.000000179 0.000000899 0.000000471 32 1 0.000000886 -0.000001018 0.000000277 33 1 0.000000832 0.000000208 0.000000747 34 1 -0.000000146 -0.000000105 -0.000000174 35 1 -0.000000018 0.000000850 0.000000323 36 1 -0.000000006 0.000000115 0.000000040 37 1 0.000000036 -0.000000537 -0.000000199 38 1 -0.000000072 -0.000001223 -0.000000565 39 1 -0.000000622 -0.000001283 -0.000000922 40 1 -0.000000496 -0.000000602 -0.000000599 41 1 -0.000000243 0.000000156 -0.000000132 42 1 -0.000000036 0.000001141 0.000000408 43 1 0.000000248 0.000001392 0.000000723 44 1 0.000000566 0.000000422 0.000000562 45 1 0.000000453 0.000000026 0.000000377 46 1 -0.000000677 0.000000532 -0.000000296 47 1 -0.000000669 0.000000969 -0.000000120 48 1 -0.000000555 0.000000981 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000050 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= 1.86D-11 DEPred=-8.73D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.28327932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00001 0.00001 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.510197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976551 6.695303 2 9 0 -1.994933 10.815058 2.800227 3 9 0 2.386836 9.360420 -0.036200 4 8 0 1.081053 8.426428 4.479427 5 7 0 1.111851 11.203958 5.090589 6 7 0 2.122271 10.931487 5.941101 7 7 0 2.691539 12.622713 4.553007 8 7 0 -0.489684 7.380869 6.490435 9 7 0 3.765473 4.212456 11.970506 10 6 0 3.042653 11.807046 5.579352 11 6 0 1.468277 12.209243 4.271968 12 6 0 -0.110369 10.433904 5.116129 13 6 0 -0.055271 9.193676 4.184159 14 6 0 -1.352870 8.342772 4.378973 15 6 0 -1.366025 7.118853 3.456105 16 6 0 -1.475978 7.894145 5.808417 17 6 0 -2.183956 7.277348 8.050467 18 6 0 -0.864672 7.031821 7.769169 19 6 0 2.980410 4.692534 11.260194 20 6 0 0.122899 6.437259 8.679395 21 6 0 -0.115351 6.360433 10.059268 22 6 0 0.815489 5.786804 10.908724 23 6 0 2.015183 5.282238 10.387341 24 6 0 2.268691 5.360223 9.011651 25 6 0 1.328071 5.933215 8.170910 26 6 0 0.068885 9.646685 2.734786 27 6 0 1.185287 9.289564 1.978185 28 6 0 1.299779 9.720100 0.665692 29 6 0 0.335911 10.505883 0.054373 30 6 0 -0.782580 10.869139 0.796873 31 6 0 -0.895169 10.438612 2.108434 32 1 0 3.999936 11.861970 6.080446 33 1 0 0.813861 12.605675 3.508100 34 1 0 0.898242 7.980060 5.329390 35 1 0 -2.211521 8.977186 4.142396 36 1 0 -2.733952 7.069983 8.957256 37 1 0 -1.029224 6.767168 10.479608 38 1 0 0.623789 5.734336 11.974977 39 1 0 3.197078 4.969566 8.608933 40 1 0 1.518925 5.987304 7.104978 41 1 0 1.958268 8.675608 2.423281 42 1 0 0.459454 10.823642 -0.974773 43 1 0 -1.569417 11.481995 0.371148 44 1 0 -0.941500 11.084438 4.839077 45 1 0 -0.251447 10.109589 6.148628 46 1 0 -0.485074 6.498883 3.638099 47 1 0 -2.260431 6.516984 3.635702 48 1 0 -1.365570 7.427186 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441297 3.879318 5.595372 2.844141 0.000000 6 N 5.930892 5.179769 6.185982 3.081549 1.348539 7 N 7.626714 5.320044 5.638814 4.495318 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374985 9 N 9.342827 12.683479 13.136331 9.004440 10.161499 10 C 7.211356 5.838222 6.160398 4.060331 2.081009 11 C 6.590716 4.012928 5.245937 3.808238 1.344537 12 C 4.083909 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712559 3.806263 5.595068 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333730 9.519743 4.973228 5.919584 18 C 2.540648 6.346712 8.770318 4.068560 5.337430 19 C 8.183195 11.567643 12.237239 7.970465 9.162651 20 C 3.979691 7.629872 9.467412 4.744954 6.048055 21 C 4.695277 8.721822 10.824941 6.069130 7.046526 22 C 6.069272 9.946332 11.620294 6.955142 7.955129 23 C 6.759252 10.210652 11.199103 6.757364 7.996146 24 C 6.292591 9.301371 9.893390 5.599389 7.131777 25 C 4.977812 7.982417 8.956751 4.461410 6.108671 26 C 5.260829 2.372493 3.623977 2.357389 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670853 29 C 7.835307 3.614989 2.350868 4.945754 5.143235 30 C 6.922371 2.342254 3.607692 4.795954 4.704995 31 C 5.602066 1.352690 4.066142 3.684555 3.675206 32 H 7.998599 6.913343 6.802442 4.783941 3.123112 33 H 6.772215 3.405395 5.056480 4.298950 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239780 35 H 2.843509 2.286067 6.225145 3.355290 4.111251 36 H 2.447742 7.244359 10.599567 6.036982 6.843322 37 H 4.419138 8.734466 11.356789 6.573324 7.301427 38 H 6.765955 10.809601 12.669854 7.977450 8.806234 39 H 7.118195 9.740011 9.730078 5.786214 7.456175 40 H 4.921975 7.361065 7.945289 3.610343 5.606867 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595522 5.990102 6.112191 43 H 7.364052 2.554662 4.507654 5.765365 5.435037 44 H 4.146923 2.310669 6.149665 3.359328 2.072148 45 H 3.494172 3.840471 6.765641 2.719342 2.043446 46 H 4.204454 4.648771 5.471448 2.622216 5.176642 47 H 3.462250 4.386564 6.570014 3.939970 5.954553 48 H 4.608830 3.468112 4.877591 3.358012 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430454 0.000000 9 N 9.176014 11.265214 7.627344 0.000000 10 C 1.320821 1.357194 5.735723 9.952242 0.000000 11 C 2.201448 1.321481 5.662897 11.335485 2.085588 12 C 2.431635 3.599816 3.369514 10.035490 3.470106 13 C 3.293709 4.409003 2.965450 10.001892 4.286420 14 C 4.606332 5.891132 2.475606 10.044318 5.723874 15 C 5.734072 6.925279 3.169193 10.357337 6.776708 16 C 4.710674 6.426788 1.304369 8.888137 5.981746 17 C 6.028743 8.035894 2.305422 7.756028 7.344522 18 C 5.241284 7.365352 1.377538 6.858447 6.547157 19 C 8.243403 10.390262 6.482229 1.162473 9.104511 20 C 5.629727 7.866691 2.461138 5.389759 6.853455 21 C 6.546815 8.798505 3.730681 4.829848 7.727110 22 C 7.269988 9.520733 4.875017 3.508327 8.343008 23 C 7.189891 9.401035 5.085713 2.591209 8.169796 24 C 6.363074 8.532413 4.248314 3.508924 7.344469 25 C 5.530418 7.726425 2.867739 4.831032 6.645138 26 C 4.018404 4.363598 4.421631 11.335526 4.647797 27 C 4.390735 4.473074 5.177745 11.501342 4.770317 28 C 5.474841 5.047116 6.527006 12.814547 5.615782 29 C 6.166505 5.501606 7.202099 13.905516 6.288471 30 C 5.908056 5.408611 6.683597 13.778473 6.195497 31 C 4.902776 4.859086 5.358745 12.559740 5.424604 32 H 2.100200 2.150279 6.356496 9.657269 1.081898 33 H 3.230222 2.148906 6.155660 12.278863 3.145697 34 H 3.253208 5.037153 1.906146 8.155997 4.393950 35 H 5.082951 6.123600 3.320578 10.941043 6.138346 36 H 6.898645 8.925590 3.349417 7.712825 8.198729 37 H 6.918925 9.124477 4.072006 5.633689 8.123612 38 H 8.103301 10.334939 5.833617 3.490891 9.145093 39 H 6.619444 8.676218 4.888213 3.492344 7.480196 40 H 5.115035 7.205292 2.520753 5.645390 6.206342 41 H 4.182217 4.544564 4.920423 10.692765 4.576306 42 H 7.113783 6.226975 8.275439 14.906972 7.113125 43 H 6.704923 6.078235 7.445182 14.691915 6.964355 44 H 3.259531 3.955642 4.080140 10.965264 4.116266 45 H 2.520539 4.186044 2.760345 9.209022 3.749204 46 H 5.634717 6.959110 2.985589 9.629325 6.662575 47 H 6.634062 7.914757 3.468623 10.539987 7.738554 48 H 6.076977 6.932223 4.175829 11.318489 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379727 1.552343 0.000000 14 C 4.787476 2.541662 1.563891 0.000000 15 C 5.883109 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206902 4.782672 4.811647 3.912250 4.669292 18 C 6.669241 4.379700 4.263924 3.667474 4.342977 19 C 10.374139 8.959117 8.918851 8.913628 9.256474 20 C 7.385882 5.359520 5.276052 4.929757 5.473958 21 C 8.379099 6.405296 6.522866 6.142221 6.763220 22 C 9.258531 7.483777 7.588463 7.339783 7.878761 23 C 9.256365 7.670939 7.620078 7.537316 7.927657 24 C 8.367458 6.824754 6.587932 6.593407 6.867898 25 C 7.389854 5.626456 5.332769 5.231845 5.558172 26 C 3.299687 2.514486 1.523586 2.534744 2.994862 27 C 3.723714 3.582587 2.532686 3.619729 3.661342 28 C 4.385140 4.722755 3.806953 4.766763 4.653966 29 C 4.687408 5.081901 4.350867 5.121836 5.093167 30 C 4.351841 4.392866 3.848359 4.420317 4.634282 31 C 3.660860 3.108402 2.562017 3.123681 3.613685 32 H 3.130573 4.456892 5.211564 6.628145 7.627441 33 H 1.081163 2.855966 3.585273 4.860606 5.904221 34 H 4.396484 2.661602 1.921875 2.470295 3.062315 35 H 4.899377 2.735878 2.167494 1.093495 2.153894 36 H 8.125432 5.740506 5.870933 4.948541 5.668886 37 H 8.624876 6.561720 6.816832 6.309122 7.040363 38 H 10.098214 8.346780 8.551316 8.271058 8.857055 39 H 8.614578 7.279964 6.928167 7.069166 7.210615 40 H 6.836742 5.136378 4.614119 4.607227 4.787234 41 H 4.017999 3.823910 2.724596 3.859941 3.813284 42 H 5.519593 6.129900 5.434732 6.172668 6.057270 43 H 4.997286 5.073673 4.697669 5.095515 5.347461 44 H 2.719159 1.091206 2.188447 2.810276 4.221219 45 H 3.299674 1.091393 2.176355 2.732482 4.175700 46 H 6.068408 4.220114 2.782951 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862936 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735087 6.607139 5.695978 0.000000 20 C 3.594640 2.534340 1.468779 4.227287 0.000000 21 C 4.719461 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403184 3.772242 2.451089 2.423361 23 C 6.322721 5.203288 4.267250 1.428736 2.798551 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983913 8.545677 12.898016 9.538873 30 C 5.869154 8.214587 7.958936 12.719734 9.088213 31 C 4.527861 6.852905 6.606896 11.480080 7.760465 32 H 6.767811 7.946084 7.060208 8.903372 7.156357 33 H 5.721305 7.616500 7.214017 11.287458 8.078928 34 H 2.423585 4.171091 3.155875 7.093496 3.768810 35 H 2.118874 4.261833 4.330350 9.796807 5.699571 36 H 3.489546 1.080631 2.215224 6.603765 2.939242 37 H 4.825940 2.737593 2.728296 4.581548 2.162636 38 H 6.862963 5.066172 4.646267 2.673935 3.406736 39 H 6.183324 5.881604 4.632052 2.674486 3.407295 40 H 3.779756 4.033545 2.685833 4.591099 2.151775 41 H 4.885066 7.125894 6.264945 9.746829 6.893312 42 H 7.638030 10.050809 9.622252 13.915463 10.609269 43 H 6.515005 8.776597 8.662069 13.615029 9.866117 44 H 3.376871 5.133288 5.001505 9.872616 6.121867 45 H 2.554098 3.920863 3.531976 8.118958 4.475592 46 H 2.763860 4.791784 4.182566 8.565559 5.078198 47 H 2.689354 4.480419 4.393034 9.430159 5.579020 48 H 3.434340 5.703712 5.399250 10.233837 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030033 9.070246 9.022088 7.912771 6.702750 27 C 8.693409 9.600031 9.352074 8.129153 7.045233 28 C 10.076171 10.982944 10.710596 9.465852 8.406521 29 C 10.839111 11.845533 11.699429 10.509343 9.368664 30 C 10.323061 11.429501 11.446310 10.350894 9.121108 31 C 8.969695 10.100038 10.178341 9.135341 7.873691 32 H 7.939365 8.388123 8.110577 7.339066 6.830742 33 H 9.098587 10.063113 10.119281 9.214238 8.156466 34 H 5.101207 5.995514 5.840262 4.722364 3.528252 35 H 6.800786 8.069977 8.397440 7.540847 6.166311 36 H 2.928304 4.248919 5.272140 5.287029 4.290759 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244284 9.036253 8.657045 7.382056 6.399461 42 H 11.916404 12.911777 12.736761 11.526099 10.407415 43 H 11.054609 12.213250 12.313020 11.263457 10.001034 44 H 7.088663 8.245760 8.555158 7.777039 6.541189 45 H 5.419206 6.517924 6.812313 6.091344 4.901693 46 H 6.433294 7.420277 7.299573 6.144496 4.914656 47 H 6.774074 7.930403 8.086414 7.124034 5.812593 48 H 7.826018 8.928283 8.927708 7.816108 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617303 5.600720 6.418568 7.181755 7.195438 33 H 3.147797 3.670856 4.079454 4.070110 3.593735 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294821 8.306287 9.593963 10.024510 9.210499 37 H 8.335450 9.140062 10.509853 11.159172 10.518667 38 H 10.049653 10.625007 12.010129 12.843338 12.381199 39 H 8.134288 8.165568 9.447877 10.583836 10.567446 40 H 5.881519 6.107392 7.446220 8.457430 8.301893 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321370 3.651482 4.732562 5.438121 5.221131 47 H 4.004046 4.723085 5.635247 5.956360 5.402245 48 H 2.662851 3.187453 3.923818 4.232240 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462576 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025318 4.971975 0.000000 35 H 2.829408 7.117599 4.766676 3.474743 0.000000 36 H 7.850805 8.751252 8.539564 5.213682 5.205116 37 H 9.141883 8.402505 9.278311 5.631250 6.814856 38 H 11.035675 9.148320 10.905936 7.020144 8.938925 39 H 9.429392 7.385328 9.487275 5.010302 8.078608 40 H 7.113891 6.458854 7.565546 2.740262 5.624279 41 H 3.368889 5.262715 4.234610 3.170632 4.520337 42 H 3.389604 7.961737 4.837085 6.929716 6.060440 43 H 2.135748 7.984871 4.096723 6.552637 4.572601 44 H 2.806359 5.153964 2.677117 3.641733 2.557113 45 H 4.104364 4.598885 3.786518 2.554962 3.024764 46 H 4.246117 7.405611 6.244761 2.639680 3.062176 47 H 4.424438 8.587074 6.822002 3.871225 2.512314 48 H 3.062606 7.870488 5.725156 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305504 0.000000 38 H 4.707974 2.456689 0.000000 39 H 6.301603 4.959075 4.305455 0.000000 40 H 4.763411 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801798 10.082996 7.316535 5.416483 42 H 11.087515 12.242303 13.914886 11.559075 9.476023 43 H 9.723335 11.167021 13.133719 11.532229 9.223554 44 H 6.023963 7.103669 9.055097 8.290434 6.096620 45 H 4.826015 5.525767 7.338611 6.660725 4.587162 46 H 5.803192 6.868356 8.444977 6.372302 4.036951 47 H 5.371123 6.958269 8.858598 7.543999 5.157515 48 H 6.700443 8.105767 9.917404 8.081595 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490535 6.393298 6.056416 4.762140 4.403923 47 H 4.891527 6.870339 5.982152 4.904011 4.822616 48 H 3.550591 5.129148 4.542116 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613292107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000037 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000077 0.000000543 0.000000276 2 9 0.000000355 0.000001027 0.000000619 3 9 -0.000000283 0.000000483 -0.000000055 4 8 -0.000000069 -0.000000030 -0.000000087 5 7 0.000000646 -0.000000292 0.000000528 6 7 0.000000441 -0.000000358 0.000000220 7 7 0.000001183 -0.000000379 0.000000505 8 7 -0.000000080 -0.000000010 -0.000000155 9 7 -0.000000475 -0.000002020 -0.000001137 10 6 0.000000799 -0.000000694 0.000000304 11 6 0.000000638 -0.000000175 0.000000656 12 6 0.000000537 0.000000249 0.000000349 13 6 0.000000006 0.000000386 0.000000173 14 6 -0.000000139 0.000000507 0.000000094 15 6 -0.000000572 0.000000838 -0.000000091 16 6 -0.000000281 0.000000433 0.000000135 17 6 -0.000000100 0.000000167 0.000000009 18 6 -0.000000143 -0.000000095 -0.000000202 19 6 -0.000000260 -0.000001756 -0.000000812 20 6 -0.000000195 -0.000000541 -0.000000454 21 6 -0.000000128 -0.000000722 -0.000000319 22 6 -0.000000324 -0.000001068 -0.000000502 23 6 -0.000000280 -0.000001349 -0.000000765 24 6 -0.000000417 -0.000001082 -0.000000846 25 6 -0.000000435 -0.000000676 -0.000000614 26 6 0.000000033 0.000000535 0.000000197 27 6 -0.000000144 0.000000408 0.000000091 28 6 -0.000000202 0.000000677 0.000000093 29 6 0.000000017 0.000000958 0.000000353 30 6 0.000000120 0.000001114 0.000000601 31 6 0.000000099 0.000000945 0.000000447 32 1 0.000000880 -0.000001008 0.000000263 33 1 0.000000813 0.000000284 0.000000649 34 1 -0.000000147 -0.000000131 -0.000000119 35 1 0.000000003 0.000000887 0.000000318 36 1 -0.000000072 0.000000113 0.000000003 37 1 0.000000037 -0.000000630 -0.000000188 38 1 -0.000000094 -0.000001283 -0.000000517 39 1 -0.000000546 -0.000001260 -0.000000929 40 1 -0.000000435 -0.000000582 -0.000000545 41 1 -0.000000261 0.000000158 -0.000000110 42 1 -0.000000043 0.000001146 0.000000403 43 1 0.000000250 0.000001397 0.000000705 44 1 0.000000578 0.000000423 0.000000636 45 1 0.000000458 0.000000005 0.000000296 46 1 -0.000000646 0.000000534 -0.000000285 47 1 -0.000000646 0.000000966 -0.000000130 48 1 -0.000000552 0.000000957 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000054 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= -1.59D-11 DEPred=-2.51D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.51653717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Quartic linear search produced a step of -0.30293. Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 -0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 -0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 -0.00000 0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 -0.00000 -0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 -0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 -0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 -0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 -0.00000 -0.00000 -0.00000 1.89536 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.377751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976541 6.695301 2 9 0 -1.994932 10.815063 2.800229 3 9 0 2.386830 9.360413 -0.036203 4 8 0 1.081051 8.426428 4.479428 5 7 0 1.111857 11.203956 5.090589 6 7 0 2.122273 10.931485 5.941104 7 7 0 2.691554 12.622700 4.553003 8 7 0 -0.489685 7.380875 6.490438 9 7 0 3.765479 4.212468 11.970508 10 6 0 3.042661 11.807036 5.579353 11 6 0 1.468289 12.209235 4.271963 12 6 0 -0.110366 10.433907 5.116129 13 6 0 -0.055272 9.193678 4.184160 14 6 0 -1.352873 8.342777 4.378975 15 6 0 -1.366031 7.118859 3.456107 16 6 0 -1.475980 7.894148 5.808418 17 6 0 -2.183961 7.277336 8.050464 18 6 0 -0.864674 7.031819 7.769169 19 6 0 2.980414 4.692544 11.260195 20 6 0 0.122898 6.437260 8.679395 21 6 0 -0.115360 6.360416 10.059266 22 6 0 0.815481 5.786790 10.908722 23 6 0 2.015186 5.282245 10.387341 24 6 0 2.268701 5.360247 9.011654 25 6 0 1.328079 5.933235 8.170913 26 6 0 0.068883 9.646685 2.734786 27 6 0 1.185283 9.289561 1.978185 28 6 0 1.299775 9.720095 0.665691 29 6 0 0.335908 10.505880 0.054372 30 6 0 -0.782581 10.869140 0.796873 31 6 0 -0.895170 10.438614 2.108435 32 1 0 3.999943 11.861958 6.080449 33 1 0 0.813878 12.605667 3.508091 34 1 0 0.898239 7.980062 5.329392 35 1 0 -2.211523 8.977193 4.142400 36 1 0 -2.733959 7.069964 8.957250 37 1 0 -1.029241 6.767134 10.479604 38 1 0 0.623774 5.734307 11.974973 39 1 0 3.197096 4.969606 8.608938 40 1 0 1.518940 5.987337 7.104982 41 1 0 1.958263 8.675604 2.423280 42 1 0 0.459450 10.823638 -0.974774 43 1 0 -1.569418 11.481997 0.371148 44 1 0 -0.941495 11.084443 4.839077 45 1 0 -0.251445 10.109593 6.148629 46 1 0 -0.485081 6.498887 3.638099 47 1 0 -2.260438 6.516991 3.635704 48 1 0 -1.365577 7.427193 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879320 5.595373 2.844139 0.000000 6 N 5.930901 5.179771 6.185989 3.081550 1.348539 7 N 7.626728 5.320048 5.638811 4.495312 2.190268 8 N 2.553706 5.260899 7.402023 2.757635 4.374981 9 N 9.342828 12.683477 13.136328 9.004437 10.161490 10 C 7.211367 5.838226 6.160401 4.060327 2.081009 11 C 6.590731 4.012932 5.245932 3.808231 1.344537 12 C 4.083922 3.010026 5.825367 2.419677 1.444803 13 C 4.031223 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712553 3.806261 5.595065 2.957217 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262278 17 C 1.713058 6.333735 9.519743 4.973229 5.919595 18 C 2.540647 6.346714 8.770317 4.068560 5.337433 19 C 8.183196 11.567641 12.237236 7.970463 9.162643 20 C 3.979691 7.629873 9.467410 4.744953 6.048054 21 C 4.695276 8.721828 10.824944 6.069135 7.046537 22 C 6.069271 9.946336 11.620297 6.955145 7.955136 23 C 6.759252 10.210651 11.199100 6.757362 7.996140 24 C 6.292591 9.301365 9.893382 5.599380 7.131759 25 C 4.977812 7.982411 8.956743 4.461401 6.108653 26 C 5.260833 2.372493 3.623977 2.357390 3.010431 27 C 6.418393 3.621696 2.346591 2.648033 3.654772 28 C 7.588153 4.075574 1.343024 4.033113 4.670854 29 C 7.835310 3.614989 2.350868 4.945754 5.143237 30 C 6.922375 2.342254 3.607692 4.795954 4.704997 31 C 5.602071 1.352690 4.066142 3.684555 3.675208 32 H 7.998608 6.913346 6.802448 4.783938 3.123112 33 H 6.772231 3.405399 5.056468 4.298943 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239776 35 H 2.843511 2.286067 6.225144 3.355290 4.111252 36 H 2.447741 7.244365 10.599567 6.036985 6.843336 37 H 4.419137 8.734476 11.356796 6.573333 7.301450 38 H 6.765954 10.809608 12.669860 7.977457 8.806249 39 H 7.118196 9.740001 9.730065 5.786201 7.456146 40 H 4.921976 7.361055 7.945275 3.610326 5.606836 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112194 43 H 7.364057 2.554662 4.507654 5.765366 5.435040 44 H 4.146939 2.310669 6.149665 3.359328 2.072148 45 H 3.494186 3.840470 6.765642 2.719342 2.043445 46 H 4.204447 4.648769 5.471443 2.622216 5.176640 47 H 3.462239 4.386563 6.570011 3.939970 5.954553 48 H 4.608824 3.468110 4.877588 3.358013 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430447 0.000000 9 N 9.176002 11.265198 7.627344 0.000000 10 C 1.320821 1.357194 5.735716 9.952225 0.000000 11 C 2.201448 1.321481 5.662893 11.335473 2.085588 12 C 2.431634 3.599816 3.369512 10.035487 3.470106 13 C 3.293710 4.409001 2.965449 10.001890 4.286419 14 C 4.606332 5.891130 2.475606 10.044319 5.723873 15 C 5.734073 6.925276 3.169196 10.357341 6.776706 16 C 4.710674 6.426789 1.304369 8.888138 5.981746 17 C 6.028751 8.035906 2.305422 7.756029 7.344531 18 C 5.241285 7.365353 1.377538 6.858447 6.547157 19 C 8.243392 10.390247 6.482229 1.162473 9.104496 20 C 5.629724 7.866687 2.461138 5.389760 6.853450 21 C 6.546825 8.798516 3.730682 4.829849 7.727120 22 C 7.269994 9.520739 4.875018 3.508327 8.343013 23 C 7.189882 9.401024 5.085713 2.591209 8.169783 24 C 6.363050 8.532385 4.248313 3.508925 7.344440 25 C 5.530396 7.726401 2.867738 4.831033 6.645112 26 C 4.018407 4.363597 4.421630 11.335523 4.647798 27 C 4.390740 4.473070 5.177744 11.501339 4.770319 28 C 5.474848 5.047114 6.527005 12.814544 5.615785 29 C 6.166511 5.501607 7.202097 13.905513 6.288476 30 C 5.908061 5.408614 6.683596 13.778470 6.195502 31 C 4.902779 4.859088 5.358744 12.559738 5.424607 32 H 2.100200 2.150279 6.356489 9.657249 1.081898 33 H 3.230222 2.148906 6.155657 12.278852 3.145697 34 H 3.253205 5.037146 1.906144 8.155995 4.393945 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898656 8.925606 3.349417 7.712826 8.198742 37 H 6.918947 9.124503 4.072007 5.633689 8.123636 38 H 8.103315 10.334955 5.833618 3.490891 9.145108 39 H 6.619409 8.676175 4.888211 3.492344 7.480153 40 H 5.114999 7.205252 2.520751 5.645390 6.206301 41 H 4.182222 4.544557 4.920421 10.692762 4.576306 42 H 7.113789 6.226977 8.275437 14.906969 7.113131 43 H 6.704928 6.078239 7.445181 14.691913 6.964360 44 H 3.259530 3.955644 4.080140 10.965261 4.116266 45 H 2.520537 4.186044 2.760343 9.209019 3.749203 46 H 5.634718 6.959104 2.985592 9.629330 6.662572 47 H 6.634062 7.914754 3.468626 10.539993 7.738553 48 H 6.076978 6.932219 4.175831 11.318492 6.976716 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965560 2.519009 1.503241 2.479220 17 C 7.206915 4.782683 4.811651 3.912250 4.669287 18 C 6.669243 4.379705 4.263925 3.667474 4.342976 19 C 10.374129 8.959114 8.918849 8.913628 9.256478 20 C 7.385881 5.359522 5.276052 4.929758 5.473959 21 C 8.379111 6.405307 6.522871 6.142222 6.763218 22 C 9.258538 7.483785 7.588467 7.339784 7.878761 23 C 9.256357 7.670937 7.620076 7.537317 7.927660 24 C 8.367435 6.824743 6.587925 6.593406 6.867904 25 C 7.389834 5.626445 5.332762 5.231844 5.558177 26 C 3.299684 2.514486 1.523586 2.534743 2.994860 27 C 3.723709 3.582587 2.532686 3.619728 3.661340 28 C 4.385136 4.722756 3.806953 4.766763 4.653963 29 C 4.687407 5.081902 4.350867 5.121835 5.093163 30 C 4.351842 4.392866 3.848359 4.420316 4.634279 31 C 3.660860 3.108402 2.562017 3.123680 3.613683 32 H 3.130573 4.456891 5.211564 6.628144 7.627440 33 H 1.081163 2.855967 3.585269 4.860604 5.904216 34 H 4.396478 2.661601 1.921875 2.470296 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125448 5.740520 5.870938 4.948540 5.668879 37 H 8.624901 6.561739 6.816843 6.309125 7.040359 38 H 10.098230 8.346792 8.551322 8.271060 8.857053 39 H 8.614543 7.279946 6.928156 7.069164 7.210623 40 H 6.836708 5.136357 4.614106 4.607225 4.787243 41 H 4.017991 3.823910 2.724596 3.859940 3.813281 42 H 5.519592 6.129900 5.434732 6.172667 6.057266 43 H 4.997289 5.073673 4.697669 5.095514 5.347458 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175700 46 H 6.068403 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240637 5.749267 10.281203 6.755865 27 C 4.868284 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522814 7.897536 11.846702 8.739651 29 C 6.573670 8.983915 8.545677 12.898014 9.538872 30 C 5.869154 8.214590 7.958937 12.719732 9.088213 31 C 4.527861 6.852909 6.606898 11.480078 7.760465 32 H 6.767810 7.946092 7.060207 8.903354 7.156350 33 H 5.721308 7.616514 7.214021 11.287449 8.078928 34 H 2.423585 4.171093 3.155874 7.093494 3.768808 35 H 2.118874 4.261835 4.330351 9.796807 5.699571 36 H 3.489546 1.080631 2.215224 6.603767 2.939243 37 H 4.825941 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881605 4.632052 2.674487 3.407296 40 H 3.779755 4.033548 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264944 9.746826 6.893310 42 H 7.638030 10.050811 9.622252 13.915461 10.609268 43 H 6.515005 8.776600 8.662070 13.615027 9.866117 44 H 3.376875 5.133302 5.001511 9.872614 6.121870 45 H 2.554100 3.920876 3.531982 8.118956 4.475595 46 H 2.763859 4.791778 4.182564 8.565563 5.078199 47 H 2.689354 4.480410 4.393033 9.430164 5.579020 48 H 3.434340 5.703707 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030038 9.070250 9.022086 7.912764 6.702743 27 C 8.693413 9.600034 9.352071 8.129145 7.045225 28 C 10.076175 10.982947 10.710594 9.465844 8.406513 29 C 10.839115 11.845536 11.699427 10.509336 9.368657 30 C 10.323066 11.429505 11.446308 10.350887 9.121102 31 C 8.969700 10.100042 10.178340 9.135335 7.873685 32 H 7.939374 8.388128 8.110561 7.339034 6.830713 33 H 9.098600 10.063121 10.119275 9.214219 8.156448 34 H 5.101210 5.995517 5.840261 4.722357 3.528244 35 H 6.800788 8.069978 8.397440 7.540845 6.166310 36 H 2.928303 4.248918 5.272141 5.287031 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036255 8.657043 7.382048 6.399453 42 H 11.916408 12.911781 12.736759 11.526092 10.407408 43 H 11.054614 12.213254 12.313018 11.263451 10.001028 44 H 7.088674 8.245768 8.555157 7.777030 6.541181 45 H 5.419219 6.517933 6.812312 6.091334 4.901683 46 H 6.433292 7.420276 7.299577 6.144503 4.914663 47 H 6.774070 7.930401 8.086418 7.124044 5.812602 48 H 7.826017 8.928283 8.927711 7.816113 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617306 5.600724 6.418574 7.181762 7.195443 33 H 3.147791 3.670846 4.079443 4.070103 3.593732 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335460 9.140070 10.509861 11.159181 10.518677 38 H 10.049659 10.625013 12.010135 12.843345 12.381206 39 H 8.134276 8.165555 9.447865 10.583824 10.567435 40 H 5.881506 6.107378 7.446207 8.457418 8.301882 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741542 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438117 5.221128 47 H 4.004045 4.723083 5.635243 5.956357 5.402242 48 H 2.662850 3.187451 3.923814 4.232236 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462580 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025312 4.971968 0.000000 35 H 2.829408 7.117599 4.766678 3.474743 0.000000 36 H 7.850810 8.751264 8.539583 5.213684 5.205117 37 H 9.141893 8.402529 9.278337 5.631258 6.814859 38 H 11.035681 9.148335 10.905952 7.020149 8.938927 39 H 9.429381 7.385278 9.487243 5.010291 8.078606 40 H 7.113880 6.458809 7.565515 2.740246 5.624277 41 H 3.368889 5.262717 4.234599 3.170632 4.520337 42 H 3.389604 7.961744 4.837079 6.929716 6.060439 43 H 2.135748 7.984877 4.096723 6.552637 4.572601 44 H 2.806358 5.153964 2.677121 3.641732 2.557114 45 H 4.104364 4.598884 3.786520 2.554961 3.024763 46 H 4.246115 7.405608 6.244753 2.639683 3.062175 47 H 4.424436 8.587073 6.821999 3.871227 2.512315 48 H 3.062603 7.870487 5.725150 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305500 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763415 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801806 10.083001 7.316521 5.416467 42 H 11.087517 12.242312 13.914893 11.559063 9.476012 43 H 9.723339 11.167031 13.133726 11.532218 9.223544 44 H 6.023979 7.103690 9.055111 8.290418 6.096603 45 H 4.826031 5.525789 7.338625 6.660708 4.587142 46 H 5.803184 6.868352 8.444975 6.372312 4.036962 47 H 5.371113 6.958260 8.858593 7.544013 5.157531 48 H 6.700437 8.105764 9.917403 8.081602 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490531 6.393294 6.056412 4.762141 4.403923 47 H 4.891525 6.870335 5.982150 4.904012 4.822617 48 H 3.550589 5.129144 4.542112 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613626291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000005 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2360 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3142 761. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000003 0.000000570 0.000000196 2 9 0.000000308 0.000001054 0.000000636 3 9 -0.000000316 0.000000504 -0.000000033 4 8 -0.000000087 -0.000000004 -0.000000093 5 7 0.000000566 -0.000000037 0.000000373 6 7 0.000000714 -0.000000561 0.000000380 7 7 0.000000827 -0.000000479 0.000000558 8 7 -0.000000193 -0.000000039 -0.000000139 9 7 -0.000000485 -0.000002006 -0.000001139 10 6 0.000000824 -0.000000639 0.000000309 11 6 0.000000893 -0.000000017 0.000000493 12 6 0.000000406 0.000000104 0.000000362 13 6 0.000000020 0.000000326 0.000000137 14 6 -0.000000129 0.000000614 0.000000137 15 6 -0.000000540 0.000000770 -0.000000094 16 6 -0.000000169 0.000000385 0.000000017 17 6 -0.000000020 0.000000193 0.000000020 18 6 -0.000000157 -0.000000163 -0.000000100 19 6 -0.000000225 -0.000001807 -0.000000790 20 6 -0.000000207 -0.000000516 -0.000000360 21 6 -0.000000115 -0.000000771 -0.000000407 22 6 -0.000000262 -0.000001042 -0.000000522 23 6 -0.000000389 -0.000001278 -0.000000810 24 6 -0.000000444 -0.000001125 -0.000000862 25 6 -0.000000400 -0.000000666 -0.000000540 26 6 0.000000020 0.000000560 0.000000236 27 6 -0.000000126 0.000000422 0.000000049 28 6 -0.000000155 0.000000635 0.000000126 29 6 -0.000000018 0.000000984 0.000000366 30 6 0.000000145 0.000001120 0.000000521 31 6 0.000000140 0.000000927 0.000000466 32 1 0.000000862 -0.000001018 0.000000267 33 1 0.000000818 0.000000231 0.000000720 34 1 -0.000000147 -0.000000107 -0.000000152 35 1 -0.000000004 0.000000878 0.000000332 36 1 -0.000000024 0.000000136 0.000000024 37 1 0.000000047 -0.000000581 -0.000000186 38 1 -0.000000059 -0.000001258 -0.000000513 39 1 -0.000000561 -0.000001295 -0.000000912 40 1 -0.000000465 -0.000000610 -0.000000573 41 1 -0.000000244 0.000000157 -0.000000122 42 1 -0.000000040 0.000001142 0.000000411 43 1 0.000000249 0.000001392 0.000000717 44 1 0.000000575 0.000000453 0.000000592 45 1 0.000000451 -0.000000019 0.000000359 46 1 -0.000000669 0.000000536 -0.000000299 47 1 -0.000000661 0.000000968 -0.000000118 48 1 -0.000000559 0.000000975 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000592 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 0.000000027 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= 3.46D-11 DEPred=-1.38D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-8.98856251D-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= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 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2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A64 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 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D84 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 -0.00000 -0.00000 -3.11739 D88 0.01498 0.00000 0.00000 -0.00000 -0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 -0.00000 -0.00000 0.00634 D92 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.837774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976557 6.695306 2 9 0 -1.994934 10.815058 2.800226 3 9 0 2.386833 9.360415 -0.036202 4 8 0 1.081052 8.426430 4.479428 5 7 0 1.111853 11.203958 5.090589 6 7 0 2.122267 10.931490 5.941108 7 7 0 2.691550 12.622703 4.553005 8 7 0 -0.489684 7.380872 6.490437 9 7 0 3.765476 4.212455 11.970504 10 6 0 3.042655 11.807043 5.579357 11 6 0 1.468287 12.209236 4.271962 12 6 0 -0.110369 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352872 8.342775 4.378975 15 6 0 -1.366028 7.118855 3.456108 16 6 0 -1.475978 7.894149 5.808419 17 6 0 -2.183955 7.277353 8.050469 18 6 0 -0.864672 7.031823 7.769171 19 6 0 2.980412 4.692533 11.260192 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115359 6.360415 10.059266 22 6 0 0.815481 5.786785 10.908721 23 6 0 2.015185 5.282238 10.387339 24 6 0 2.268700 5.360242 9.011652 25 6 0 1.328079 5.933235 8.170912 26 6 0 0.068883 9.646684 2.734785 27 6 0 1.185285 9.289562 1.978185 28 6 0 1.299777 9.720095 0.665691 29 6 0 0.335909 10.505878 0.054370 30 6 0 -0.782582 10.869136 0.796870 31 6 0 -0.895171 10.438610 2.108432 32 1 0 3.999935 11.861968 6.080456 33 1 0 0.813877 12.605665 3.508087 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211522 8.977190 4.142398 36 1 0 -2.733952 7.069989 8.957259 37 1 0 -1.029240 6.767133 10.479605 38 1 0 0.623774 5.734301 11.974972 39 1 0 3.197094 4.969600 8.608935 40 1 0 1.518940 5.987338 7.104982 41 1 0 1.958266 8.675606 2.423281 42 1 0 0.459451 10.823635 -0.974776 43 1 0 -1.569419 11.481991 0.371144 44 1 0 -0.941498 11.084443 4.839073 45 1 0 -0.251449 10.109594 6.148627 46 1 0 -0.485077 6.498886 3.638102 47 1 0 -2.260434 6.516987 3.635707 48 1 0 -1.365574 7.427188 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916173 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441297 3.879321 5.595374 2.844139 0.000000 6 N 5.930887 5.179773 6.185993 3.081552 1.348539 7 N 7.626714 5.320051 5.638811 4.495311 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374984 9 N 9.342828 12.683481 13.136328 9.004440 10.161499 10 C 7.211352 5.838228 6.160405 4.060329 2.081009 11 C 6.590719 4.012934 5.245930 3.808230 1.344537 12 C 4.083910 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882088 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712559 3.806261 5.595068 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262275 17 C 1.713058 6.333731 9.519743 4.973227 5.919584 18 C 2.540648 6.346714 8.770317 4.068560 5.337430 19 C 8.183196 11.567645 12.237237 7.970465 9.162651 20 C 3.979691 7.629874 9.467411 4.744953 6.048055 21 C 4.695276 8.721830 10.824945 6.069136 7.046540 22 C 6.069271 9.946340 11.620297 6.955147 7.955141 23 C 6.759253 10.210653 11.199101 6.757364 7.996145 24 C 6.292591 9.301366 9.893381 5.599382 7.131764 25 C 4.977813 7.982411 8.956743 4.461401 6.108655 26 C 5.260830 2.372493 3.623977 2.357390 3.010432 27 C 6.418391 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945754 5.143238 30 C 6.922371 2.342254 3.607692 4.795954 4.704998 31 C 5.602067 1.352690 4.066142 3.684555 3.675209 32 H 7.998593 6.913349 6.802453 4.783940 3.123112 33 H 6.772220 3.405401 5.056463 4.298940 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239777 35 H 2.843509 2.286066 6.225145 3.355290 4.111252 36 H 2.447741 7.244360 10.599567 6.036982 6.843322 37 H 4.419137 8.734480 11.356798 6.573335 7.301452 38 H 6.765954 10.809612 12.669861 7.977458 8.806254 39 H 7.118196 9.740002 9.730065 5.786202 7.456152 40 H 4.921977 7.361054 7.945275 3.610325 5.606837 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112194 43 H 7.364053 2.554662 4.507654 5.765366 5.435041 44 H 4.146927 2.310669 6.149664 3.359328 2.072148 45 H 3.494171 3.840470 6.765641 2.719343 2.043445 46 H 4.204454 4.648769 5.471446 2.622216 5.176641 47 H 3.462249 4.386563 6.570014 3.939971 5.954553 48 H 4.608830 3.468110 4.877591 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441953 6.430450 0.000000 9 N 9.176012 11.265207 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952236 0.000000 11 C 2.201448 1.321481 5.662895 11.335481 2.085588 12 C 2.431634 3.599816 3.369516 10.035494 3.470106 13 C 3.293712 4.409001 2.965451 10.001893 4.286421 14 C 4.606332 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925277 3.169193 10.357337 6.776708 16 C 4.710671 6.426786 1.304369 8.888138 5.981743 17 C 6.028738 8.035893 2.305422 7.756030 7.344518 18 C 5.241280 7.365350 1.377538 6.858447 6.547152 19 C 8.243401 10.390255 6.482229 1.162473 9.104505 20 C 5.629724 7.866687 2.461138 5.389760 6.853450 21 C 6.546826 8.798518 3.730683 4.829849 7.727121 22 C 7.269998 9.520743 4.875019 3.508328 8.343017 23 C 7.189888 9.401030 5.085713 2.591209 8.169790 24 C 6.363057 8.532390 4.248312 3.508925 7.344447 25 C 5.530400 7.726403 2.867737 4.831033 6.645114 26 C 4.018410 4.363599 4.421632 11.335526 4.647801 27 C 4.390743 4.473071 5.177745 11.501341 4.770322 28 C 5.474851 5.047115 6.527006 12.814545 5.615789 29 C 6.166515 5.501609 7.202099 13.905515 6.288480 30 C 5.908064 5.408617 6.683597 13.778473 6.195505 31 C 4.902782 4.859091 5.358745 12.559741 5.424610 32 H 2.100200 2.150279 6.356491 9.657260 1.081898 33 H 3.230222 2.148906 6.155659 12.278860 3.145697 34 H 3.253208 5.037146 1.906146 8.155997 4.393947 35 H 5.082950 6.123600 3.320579 10.941044 6.138346 36 H 6.898639 8.925590 3.349417 7.712828 8.198724 37 H 6.918947 9.124504 4.072009 5.633689 8.123635 38 H 8.103319 10.334959 5.833619 3.490891 9.145112 39 H 6.619417 8.676182 4.888210 3.492345 7.480161 40 H 5.115002 7.205253 2.520749 5.645391 6.206303 41 H 4.182226 4.544557 4.920422 10.692763 4.576309 42 H 7.113792 6.226979 8.275438 14.906970 7.113135 43 H 6.704930 6.078243 7.445182 14.691916 6.964364 44 H 3.259530 3.955644 4.080144 10.965269 4.116266 45 H 2.520537 4.186044 2.760347 9.209028 3.749202 46 H 5.634720 6.959106 2.985588 9.629324 6.662574 47 H 6.634063 7.914755 3.468622 10.539986 7.738554 48 H 6.076981 6.932221 4.175829 11.318488 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965558 2.519008 1.503240 2.479221 17 C 7.206904 4.782674 4.811648 3.912250 4.669291 18 C 6.669241 4.379703 4.263925 3.667474 4.342976 19 C 10.374136 8.959121 8.918852 8.913628 9.256473 20 C 7.385882 5.359523 5.276053 4.929757 5.473957 21 C 8.379113 6.405311 6.522873 6.142223 6.763217 22 C 9.258543 7.483790 7.588470 7.339784 7.878758 23 C 9.256362 7.670943 7.620079 7.537316 7.927656 24 C 8.367440 6.824747 6.587926 6.593405 6.867899 25 C 7.389835 5.626447 5.332762 5.231842 5.558173 26 C 3.299684 2.514486 1.523586 2.534744 2.994862 27 C 3.723708 3.582586 2.532686 3.619729 3.661342 28 C 4.385135 4.722755 3.806953 4.766764 4.653966 29 C 4.687407 5.081901 4.350867 5.121835 5.093165 30 C 4.351844 4.392866 3.848358 4.420317 4.634281 31 C 3.660862 3.108402 2.562017 3.123680 3.613684 32 H 3.130573 4.456891 5.211566 6.628144 7.627442 33 H 1.081163 2.855967 3.585268 4.860604 5.904215 34 H 4.396478 2.661603 1.921875 2.470295 3.062316 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125434 5.740508 5.870934 4.948540 5.668885 37 H 8.624904 6.561743 6.816846 6.309127 7.040359 38 H 10.098236 8.346798 8.551325 8.271061 8.857050 39 H 8.614548 7.279950 6.928157 7.069163 7.210617 40 H 6.836709 5.136358 4.614105 4.607223 4.787238 41 H 4.017989 3.823910 2.724596 3.859941 3.813284 42 H 5.519592 6.129900 5.434732 6.172668 6.057268 43 H 4.997291 5.073673 4.697669 5.095515 5.347459 44 H 2.719161 1.091206 2.188447 2.810278 4.221220 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068403 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025745 2.501359 3.715891 1.402396 22 C 5.975354 4.403183 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983913 8.545677 12.898016 9.538872 30 C 5.869154 8.214588 7.958937 12.719734 9.088213 31 C 4.527861 6.852906 6.606897 11.480081 7.760466 32 H 6.767807 7.946077 7.060202 8.903363 7.156350 33 H 5.721306 7.616505 7.214019 11.287456 8.078929 34 H 2.423585 4.171091 3.155874 7.093496 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737589 2.728296 4.581548 2.162636 38 H 6.862965 5.066170 4.646267 2.673935 3.406736 39 H 6.183322 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885066 7.125893 6.264945 9.746827 6.893310 42 H 7.638030 10.050809 9.622252 13.915462 10.609269 43 H 6.515005 8.776598 8.662070 13.615030 9.866118 44 H 3.376874 5.133294 5.001510 9.872622 6.121873 45 H 2.554097 3.920865 3.531980 8.118964 4.475597 46 H 2.763860 4.791783 4.182565 8.565558 5.078196 47 H 2.689354 4.480417 4.393033 9.430158 5.579017 48 H 3.434340 5.703711 5.399250 10.233836 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030040 9.070252 9.022088 7.912765 6.702743 27 C 8.693415 9.600036 9.352073 8.129146 7.045225 28 C 10.076176 10.982948 10.710595 9.465844 8.406513 29 C 10.839117 11.845538 11.699429 10.509336 9.368656 30 C 10.323068 11.429507 11.446310 10.350888 9.121102 31 C 8.969702 10.100045 10.178342 9.135335 7.873685 32 H 7.939374 8.388130 8.110568 7.339041 6.830717 33 H 9.098603 10.063126 10.119280 9.214222 8.156449 34 H 5.101212 5.995518 5.840262 4.722358 3.528245 35 H 6.800789 8.069979 8.397441 7.540845 6.166309 36 H 2.928301 4.248917 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244289 9.036257 8.657044 7.382048 6.399453 42 H 11.916410 12.911782 12.736760 11.526092 10.407408 43 H 11.054616 12.213257 12.313020 11.263451 10.001028 44 H 7.088679 8.245774 8.555163 7.777035 6.541183 45 H 5.419222 6.517939 6.812318 6.091339 4.901686 46 H 6.433290 7.420273 7.299572 6.144497 4.914658 47 H 6.774067 7.930397 8.086412 7.124037 5.812597 48 H 7.826016 8.928281 8.927707 7.816108 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600728 6.418579 7.181767 7.195448 33 H 3.147789 3.670842 4.079439 4.070100 3.593732 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294821 8.306287 9.593963 10.024510 9.210499 37 H 8.335463 9.140073 10.509863 11.159184 10.518680 38 H 10.049662 10.625015 12.010137 12.843347 12.381209 39 H 8.134276 8.165555 9.447864 10.583824 10.567435 40 H 5.881505 6.107378 7.446206 8.457416 8.301881 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321369 3.651481 4.732560 5.438119 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187454 3.923817 4.232239 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025315 4.971967 0.000000 35 H 2.829408 7.117599 4.766678 3.474743 0.000000 36 H 7.850806 8.751245 8.539571 5.213682 5.205115 37 H 9.141896 8.402527 9.278341 5.631260 6.814862 38 H 11.035685 9.148337 10.905958 7.020151 8.938929 39 H 9.429382 7.385288 9.487247 5.010291 8.078604 40 H 7.113878 6.458813 7.565515 2.740245 5.624274 41 H 3.368889 5.262722 4.234594 3.170632 4.520337 42 H 3.389604 7.961750 4.837076 6.929716 6.060440 43 H 2.135748 7.984881 4.096724 6.552637 4.572601 44 H 2.806358 5.153963 2.677122 3.641734 2.557114 45 H 4.104364 4.598883 3.786520 2.554963 3.024761 46 H 4.246116 7.405611 6.244753 2.639681 3.062176 47 H 4.424437 8.587074 6.821999 3.871225 2.512315 48 H 3.062604 7.870491 5.725150 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305495 0.000000 38 H 4.707970 2.456688 0.000000 39 H 6.301608 4.959075 4.305455 0.000000 40 H 4.763418 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801808 10.083002 7.316521 5.416467 42 H 11.087515 12.242315 13.914895 11.559062 9.476010 43 H 9.723335 11.167035 13.133729 11.532218 9.223542 44 H 6.023968 7.103695 9.055118 8.290422 6.096604 45 H 4.826016 5.525793 7.338632 6.660713 4.587144 46 H 5.803191 6.868351 8.444972 6.372305 4.036957 47 H 5.371122 6.958259 8.858589 7.544005 5.157525 48 H 6.700442 8.105764 9.917401 8.081596 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490534 6.393296 6.056413 4.762141 4.403923 47 H 4.891528 6.870338 5.982151 4.904012 4.822615 48 H 3.550592 5.129147 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613667831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000010 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3103 757. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000006 0.000000558 0.000000208 2 9 0.000000329 0.000001052 0.000000629 3 9 -0.000000304 0.000000488 -0.000000045 4 8 -0.000000126 0.000000002 -0.000000083 5 7 0.000000621 -0.000000123 0.000000438 6 7 0.000000615 -0.000000515 0.000000282 7 7 0.000000930 -0.000000383 0.000000478 8 7 -0.000000102 0.000000006 -0.000000094 9 7 -0.000000410 -0.000002049 -0.000001074 10 6 0.000000802 -0.000000719 0.000000351 11 6 0.000000779 -0.000000094 0.000000571 12 6 0.000000439 0.000000194 0.000000369 13 6 0.000000081 0.000000344 0.000000179 14 6 -0.000000151 0.000000545 0.000000121 15 6 -0.000000541 0.000000809 -0.000000102 16 6 -0.000000240 0.000000467 0.000000066 17 6 -0.000000060 0.000000151 -0.000000014 18 6 -0.000000154 -0.000000129 -0.000000160 19 6 -0.000000522 -0.000001624 -0.000001060 20 6 -0.000000208 -0.000000535 -0.000000388 21 6 -0.000000089 -0.000000737 -0.000000332 22 6 -0.000000106 -0.000001146 -0.000000543 23 6 -0.000000304 -0.000001325 -0.000000723 24 6 -0.000000434 -0.000001119 -0.000000691 25 6 -0.000000374 -0.000000744 -0.000000558 26 6 0.000000027 0.000000552 0.000000213 27 6 -0.000000144 0.000000421 0.000000065 28 6 -0.000000166 0.000000651 0.000000113 29 6 -0.000000009 0.000000974 0.000000361 30 6 0.000000130 0.000001129 0.000000556 31 6 0.000000140 0.000000919 0.000000452 32 1 0.000000890 -0.000001015 0.000000267 33 1 0.000000831 0.000000238 0.000000710 34 1 -0.000000146 -0.000000119 -0.000000150 35 1 -0.000000002 0.000000869 0.000000321 36 1 -0.000000045 0.000000099 0.000000016 37 1 0.000000032 -0.000000594 -0.000000194 38 1 -0.000000079 -0.000001262 -0.000000554 39 1 -0.000000586 -0.000001258 -0.000000912 40 1 -0.000000461 -0.000000585 -0.000000571 41 1 -0.000000258 0.000000153 -0.000000121 42 1 -0.000000039 0.000001143 0.000000403 43 1 0.000000251 0.000001397 0.000000715 44 1 0.000000568 0.000000415 0.000000619 45 1 0.000000464 0.000000034 0.000000325 46 1 -0.000000657 0.000000533 -0.000000290 47 1 -0.000000658 0.000000964 -0.000000125 48 1 -0.000000555 0.000000967 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000028 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 1.23D-11 DEPred=-1.84D-12 R=-6.68D+00 Trust test=-6.68D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.49520743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 0.00000 0.00000 -0.00001 -0.00001 2.57659 D16 0.53645 -0.00000 0.00000 -0.00001 -0.00001 0.53645 D17 1.54052 -0.00000 0.00000 -0.00001 -0.00001 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00001 -0.00001 -0.60506 D19 -2.64520 -0.00000 0.00000 -0.00001 -0.00001 -2.64521 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 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-0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-4.881283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976541 6.695301 2 9 0 -1.994932 10.815067 2.800231 3 9 0 2.386822 9.360407 -0.036207 4 8 0 1.081049 8.426427 4.479426 5 7 0 1.111862 11.203952 5.090590 6 7 0 2.122272 10.931481 5.941114 7 7 0 2.691570 12.622681 4.553001 8 7 0 -0.489686 7.380878 6.490439 9 7 0 3.765484 4.212480 11.970509 10 6 0 3.042667 11.807024 5.579359 11 6 0 1.468305 12.209222 4.271958 12 6 0 -0.110364 10.433908 5.116128 13 6 0 -0.055274 9.193679 4.184159 14 6 0 -1.352876 8.342779 4.378976 15 6 0 -1.366037 7.118862 3.456107 16 6 0 -1.475982 7.894150 5.808419 17 6 0 -2.183962 7.277336 8.050464 18 6 0 -0.864675 7.031819 7.769169 19 6 0 2.980418 4.692553 11.260196 20 6 0 0.122898 6.437261 8.679395 21 6 0 -0.115372 6.360394 10.059263 22 6 0 0.815471 5.786770 10.908719 23 6 0 2.015188 5.282251 10.387342 24 6 0 2.268714 5.360276 9.011658 25 6 0 1.328091 5.933263 8.170917 26 6 0 0.068880 9.646685 2.734785 27 6 0 1.185279 9.289559 1.978182 28 6 0 1.299770 9.720092 0.665688 29 6 0 0.335904 10.505880 0.054370 30 6 0 -0.782584 10.869141 0.796873 31 6 0 -0.895172 10.438616 2.108435 32 1 0 3.999946 11.861945 6.080461 33 1 0 0.813900 12.605651 3.508079 34 1 0 0.898238 7.980063 5.329390 35 1 0 -2.211524 8.977197 4.142402 36 1 0 -2.733961 7.069964 8.957249 37 1 0 -1.029263 6.767090 10.479599 38 1 0 0.623755 5.734269 11.974967 39 1 0 3.197119 4.969656 8.608945 40 1 0 1.518961 5.987382 7.104989 41 1 0 1.958258 8.675599 2.423277 42 1 0 0.459445 10.823637 -0.974776 43 1 0 -1.569419 11.482000 0.371149 44 1 0 -0.941491 11.084447 4.839076 45 1 0 -0.251445 10.109594 6.148627 46 1 0 -0.485087 6.498890 3.638096 47 1 0 -2.260444 6.516994 3.635707 48 1 0 -1.365586 7.427196 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441312 3.879323 5.595376 2.844136 0.000000 6 N 5.930899 5.179774 6.186002 3.081553 1.348539 7 N 7.626731 5.320054 5.638807 4.495302 2.190268 8 N 2.553705 5.260899 7.402023 2.757636 4.374977 9 N 9.342829 12.683476 13.136328 9.004436 10.161480 10 C 7.211366 5.838231 6.160411 4.060324 2.081009 11 C 6.590736 4.012937 5.245923 3.808221 1.344537 12 C 4.083925 3.010026 5.825367 2.419677 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874925 2.437432 3.842868 15 C 3.712550 3.806260 5.595063 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519743 4.973230 5.919596 18 C 2.540648 6.346715 8.770317 4.068561 5.337431 19 C 8.183196 11.567640 12.237236 7.970462 9.162633 20 C 3.979691 7.629873 9.467411 4.744953 6.048050 21 C 4.695275 8.721835 10.824951 6.069143 7.046550 22 C 6.069271 9.946342 11.620303 6.955152 7.955145 23 C 6.759253 10.210650 11.199100 6.757362 7.996131 24 C 6.292592 9.301358 9.893375 5.599372 7.131734 25 C 4.977814 7.982404 8.956736 4.461391 6.108627 26 C 5.260834 2.372492 3.623977 2.357390 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670857 29 C 7.835310 3.614989 2.350868 4.945754 5.143241 30 C 6.922376 2.342254 3.607692 4.795954 4.705001 31 C 5.602072 1.352690 4.066142 3.684556 3.675211 32 H 7.998605 6.913351 6.802462 4.783937 3.123112 33 H 6.772240 3.405404 5.056447 4.298929 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239771 35 H 2.843511 2.286067 6.225144 3.355290 4.111252 36 H 2.447740 7.244366 10.599567 6.036986 6.843337 37 H 4.419136 8.734491 11.356809 6.573348 7.301478 38 H 6.765953 10.809617 12.669870 7.977467 8.806266 39 H 7.118198 9.739989 9.730053 5.786186 7.456108 40 H 4.921979 7.361042 7.945261 3.610304 5.606794 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112197 43 H 7.364058 2.554662 4.507654 5.765366 5.435044 44 H 4.146946 2.310669 6.149664 3.359328 2.072148 45 H 3.494188 3.840469 6.765643 2.719343 2.043445 46 H 4.204446 4.648767 5.471439 2.622216 5.176639 47 H 3.462234 4.386564 6.570010 3.939970 5.954553 48 H 4.608822 3.468109 4.877588 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430440 0.000000 9 N 9.175987 11.265177 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952204 0.000000 11 C 2.201448 1.321481 5.662887 11.335458 2.085588 12 C 2.431634 3.599816 3.369512 10.035483 3.470106 13 C 3.293714 4.408997 2.965449 10.001889 4.286420 14 C 4.606332 5.891128 2.475606 10.044320 5.723872 15 C 5.734076 6.925271 3.169197 10.357346 6.776705 16 C 4.710671 6.426786 1.304369 8.888139 5.981742 17 C 6.028746 8.035905 2.305422 7.756030 7.344527 18 C 5.241279 7.365348 1.377538 6.858448 6.547150 19 C 8.243378 10.390228 6.482229 1.162473 9.104476 20 C 5.629715 7.866678 2.461138 5.389760 6.853439 21 C 6.546834 8.798527 3.730684 4.829849 7.727129 22 C 7.269999 9.520745 4.875020 3.508328 8.343017 23 C 7.189869 9.401007 5.085714 2.591209 8.169766 24 C 6.363019 8.532348 4.248312 3.508925 7.344402 25 C 5.530365 7.726365 2.867736 4.831033 6.645074 26 C 4.018415 4.363596 4.421630 11.335522 4.647803 27 C 4.390751 4.473066 5.177744 11.501339 4.770325 28 C 5.474860 5.047112 6.527005 12.814543 5.615794 29 C 6.166522 5.501608 7.202098 13.905512 6.288485 30 C 5.908069 5.408618 6.683596 13.778469 6.195510 31 C 4.902786 4.859091 5.358744 12.559737 5.424614 32 H 2.100200 2.150279 6.356480 9.657223 1.081898 33 H 3.230222 2.148906 6.155652 12.278839 3.145697 34 H 3.253204 5.037135 1.906145 8.155994 4.393938 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898651 8.925607 3.349417 7.712829 8.198738 37 H 6.918972 9.124534 4.072012 5.633688 8.123663 38 H 8.103330 10.334973 5.833620 3.490891 9.145124 39 H 6.619364 8.676120 4.888209 3.492345 7.480097 40 H 5.114950 7.205197 2.520747 5.645390 6.206244 41 H 4.182234 4.544550 4.920420 10.692761 4.576311 42 H 7.113800 6.226979 8.275438 14.906968 7.113141 43 H 6.704935 6.078246 7.445182 14.691912 6.964369 44 H 3.259529 3.955646 4.080142 10.965258 4.116267 45 H 2.520534 4.186045 2.760342 9.209016 3.749201 46 H 5.634720 6.959096 2.985595 9.629336 6.662570 47 H 6.634063 7.914751 3.468627 10.539996 7.738552 48 H 6.076983 6.932217 4.175833 11.318498 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669241 4.379706 4.263926 3.667474 4.342977 19 C 10.374115 8.959111 8.918848 8.913629 9.256482 20 C 7.385875 5.359522 5.276052 4.929758 5.473961 21 C 8.379124 6.405320 6.522880 6.142225 6.763217 22 C 9.258546 7.483794 7.588474 7.339786 7.878761 23 C 9.256345 7.670935 7.620076 7.537317 7.927663 24 C 8.367405 6.824728 6.587916 6.593405 6.867910 25 C 7.389804 5.626429 5.332752 5.231842 5.558183 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723701 3.582587 2.532686 3.619728 3.661338 28 C 4.385129 4.722756 3.806953 4.766762 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093163 30 C 4.351843 4.392866 3.848359 4.420316 4.634279 31 C 3.660861 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211565 6.628143 7.627440 33 H 1.081163 2.855967 3.585261 4.860602 5.904209 34 H 4.396467 2.661600 1.921875 2.470296 3.062319 35 H 4.899379 2.735877 2.167493 1.093495 2.153895 36 H 8.125452 5.740522 5.870939 4.948540 5.668878 37 H 8.624932 6.561765 6.816858 6.309130 7.040355 38 H 10.098249 8.346809 8.551333 8.271063 8.857051 39 H 8.614497 7.279922 6.928142 7.069161 7.210632 40 H 6.836661 5.136328 4.614087 4.607222 4.787254 41 H 4.017980 3.823911 2.724595 3.859939 3.813280 42 H 5.519589 6.129901 5.434732 6.172667 6.057265 43 H 4.997292 5.073673 4.697669 5.095515 5.347458 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732481 4.175699 46 H 6.068394 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862929 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719464 3.025743 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749267 10.281202 6.755865 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538872 30 C 5.869154 8.214591 7.958938 12.719731 9.088213 31 C 4.527862 6.852910 6.606899 11.480077 7.760466 32 H 6.767805 7.946085 7.060197 8.903329 7.156337 33 H 5.721308 7.616520 7.214021 11.287437 8.078925 34 H 2.423586 4.171093 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825945 2.737586 2.728296 4.581547 2.162636 38 H 6.862966 5.066168 4.646267 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779754 4.033552 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746826 6.893310 42 H 7.638030 10.050811 9.622253 13.915460 10.609268 43 H 6.515006 8.776601 8.662071 13.615027 9.866118 44 H 3.376878 5.133307 5.001514 9.872612 6.121872 45 H 2.554100 3.920879 3.531983 8.118954 4.475595 46 H 2.763860 4.791778 4.182567 8.565569 5.078202 47 H 2.689353 4.480407 4.393032 9.430167 5.579020 48 H 3.434340 5.703706 5.399251 10.233845 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030046 9.070256 9.022086 7.912756 6.702734 27 C 8.693421 9.600041 9.352071 8.129138 7.045217 28 C 10.076182 10.982953 10.710594 9.465837 8.406506 29 C 10.839122 11.845542 11.699427 10.509329 9.368649 30 C 10.323073 11.429511 11.446308 10.350880 9.121095 31 C 8.969707 10.100048 10.178340 9.135327 7.873677 32 H 7.939381 8.388129 8.110540 7.338990 6.830673 33 H 9.098614 10.063131 10.119265 9.214191 8.156421 34 H 5.101218 5.995523 5.840260 4.722349 3.528234 35 H 6.800791 8.069980 8.397440 7.540843 6.166307 36 H 2.928298 4.248916 5.272143 5.287036 4.290766 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244295 9.036262 8.657043 7.382040 6.399444 42 H 11.916416 12.911787 12.736759 11.526085 10.407401 43 H 11.054621 12.213260 12.313018 11.263444 10.001021 44 H 7.088689 8.245779 8.555156 7.777017 6.541167 45 H 5.419233 6.517944 6.812310 6.091319 4.901666 46 H 6.433292 7.420277 7.299582 6.144512 4.914673 47 H 6.774063 7.930397 8.086421 7.124053 5.812612 48 H 7.826017 8.928284 8.927715 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617313 5.600733 6.418586 7.181775 7.195454 33 H 3.147779 3.670827 4.079424 4.070089 3.593726 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335474 9.140084 10.509875 11.159195 10.518691 38 H 10.049670 10.625023 12.010145 12.843355 12.381216 39 H 8.134263 8.165542 9.447852 10.583811 10.567423 40 H 5.881490 6.107362 7.446192 8.457403 8.301868 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321365 3.651475 4.732554 5.438114 5.221126 47 H 4.004045 4.723082 5.635243 5.956357 5.402243 48 H 2.662850 3.187451 3.923814 4.232236 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462588 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025307 4.971956 0.000000 35 H 2.829408 7.117598 4.766679 3.474743 0.000000 36 H 7.850810 8.751257 8.539590 5.213685 5.205116 37 H 9.141908 8.402554 9.278369 5.631271 6.814864 38 H 11.035691 9.148349 10.905973 7.020158 8.938930 39 H 9.429369 7.385215 9.487200 5.010277 8.078602 40 H 7.113865 6.458749 7.565471 2.740224 5.624272 41 H 3.368889 5.262726 4.234578 3.170632 4.520336 42 H 3.389604 7.961759 4.837065 6.929716 6.060440 43 H 2.135748 7.984887 4.096722 6.552637 4.572602 44 H 2.806358 5.153964 2.677127 3.641732 2.557116 45 H 4.104363 4.598881 3.786523 2.554960 3.024760 46 H 4.246113 7.405607 6.244741 2.639685 3.062175 47 H 4.424437 8.587071 6.821995 3.871227 2.512316 48 H 3.062603 7.870492 5.725141 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305488 0.000000 38 H 4.707967 2.456688 0.000000 39 H 6.301612 4.959074 4.305455 0.000000 40 H 4.763423 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801819 10.083011 7.316507 5.416450 42 H 11.087517 12.242325 13.914903 11.559050 9.475998 43 H 9.723340 11.167045 13.133736 11.532206 9.223531 44 H 6.023984 7.103716 9.055129 8.290397 6.096578 45 H 4.826033 5.525817 7.338643 6.660684 4.587112 46 H 5.803184 6.868349 8.444974 6.372325 4.036978 47 H 5.371109 6.958248 8.858585 7.544027 5.157548 48 H 6.700435 8.105762 9.917402 8.081610 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772407 0.000000 46 H 3.490528 6.393291 6.056410 4.762142 4.403923 47 H 4.891523 6.870335 5.982151 4.904015 4.822615 48 H 3.550590 5.129144 4.542112 4.412100 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615853553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000003 -0.000007 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2790 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000631 0.000000181 2 9 0.000000285 0.000001068 0.000000646 3 9 -0.000000321 0.000000512 -0.000000031 4 8 -0.000000141 0.000000003 -0.000000079 5 7 0.000000642 -0.000000059 0.000000379 6 7 0.000000661 -0.000000559 0.000000236 7 7 0.000000849 -0.000000383 0.000000507 8 7 -0.000000294 0.000000019 -0.000000113 9 7 -0.000000491 -0.000002001 -0.000001144 10 6 0.000000829 -0.000000713 0.000000406 11 6 0.000000827 -0.000000070 0.000000565 12 6 0.000000416 0.000000139 0.000000424 13 6 0.000000046 0.000000322 0.000000140 14 6 -0.000000153 0.000000674 0.000000128 15 6 -0.000000513 0.000000747 -0.000000107 16 6 0.000000048 0.000000289 0.000000049 17 6 -0.000000026 0.000000133 0.000000055 18 6 -0.000000123 -0.000000127 -0.000000218 19 6 -0.000000197 -0.000001836 -0.000000769 20 6 -0.000000227 -0.000000531 -0.000000314 21 6 -0.000000100 -0.000000711 -0.000000403 22 6 -0.000000244 -0.000001067 -0.000000521 23 6 -0.000000428 -0.000001255 -0.000000811 24 6 -0.000000441 -0.000001117 -0.000000882 25 6 -0.000000400 -0.000000738 -0.000000561 26 6 0.000000013 0.000000564 0.000000253 27 6 -0.000000150 0.000000442 0.000000057 28 6 -0.000000126 0.000000607 0.000000149 29 6 -0.000000047 0.000001001 0.000000361 30 6 0.000000143 0.000001123 0.000000493 31 6 0.000000204 0.000000886 0.000000485 32 1 0.000000880 -0.000000997 0.000000269 33 1 0.000000816 0.000000227 0.000000703 34 1 -0.000000142 -0.000000104 -0.000000178 35 1 -0.000000027 0.000000853 0.000000318 36 1 -0.000000012 0.000000125 0.000000036 37 1 0.000000047 -0.000000565 -0.000000193 38 1 -0.000000056 -0.000001259 -0.000000513 39 1 -0.000000561 -0.000001298 -0.000000906 40 1 -0.000000479 -0.000000592 -0.000000568 41 1 -0.000000232 0.000000160 -0.000000132 42 1 -0.000000037 0.000001141 0.000000409 43 1 0.000000246 0.000001391 0.000000721 44 1 0.000000576 0.000000435 0.000000553 45 1 0.000000442 0.000000009 0.000000358 46 1 -0.000000681 0.000000532 -0.000000295 47 1 -0.000000671 0.000000970 -0.000000117 48 1 -0.000000557 0.000000980 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000033 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= -7.96D-11 DEPred=-4.88D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.87966475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.122510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964476 7.976559 6.695307 2 9 0 -1.994934 10.815057 2.800225 3 9 0 2.386834 9.360415 -0.036201 4 8 0 1.081053 8.426431 4.479429 5 7 0 1.111852 11.203960 5.090588 6 7 0 2.122267 10.931493 5.941106 7 7 0 2.691546 12.622708 4.553003 8 7 0 -0.489684 7.380872 6.490438 9 7 0 3.765473 4.212449 11.970503 10 6 0 3.042653 11.807047 5.579355 11 6 0 1.468284 12.209239 4.271961 12 6 0 -0.110369 10.433909 5.116126 13 6 0 -0.055271 9.193679 4.184159 14 6 0 -1.352871 8.342775 4.378975 15 6 0 -1.366026 7.118855 3.456109 16 6 0 -1.475977 7.894150 5.808420 17 6 0 -2.183954 7.277355 8.050470 18 6 0 -0.864671 7.031824 7.769171 19 6 0 2.980410 4.692528 11.260192 20 6 0 0.122899 6.437260 8.679396 21 6 0 -0.115358 6.360416 10.059267 22 6 0 0.815482 5.786785 10.908722 23 6 0 2.015184 5.282235 10.387339 24 6 0 2.268698 5.360237 9.011652 25 6 0 1.328078 5.933231 8.170912 26 6 0 0.068884 9.646684 2.734785 27 6 0 1.185286 9.289563 1.978185 28 6 0 1.299778 9.720095 0.665691 29 6 0 0.335909 10.505877 0.054370 30 6 0 -0.782582 10.869134 0.796870 31 6 0 -0.895171 10.438610 2.108432 32 1 0 3.999934 11.861973 6.080454 33 1 0 0.813873 12.605667 3.508086 34 1 0 0.898241 7.980064 5.329392 35 1 0 -2.211522 8.977189 4.142398 36 1 0 -2.733951 7.069992 8.957260 37 1 0 -1.029237 6.767137 10.479606 38 1 0 0.623776 5.734303 11.974973 39 1 0 3.197090 4.969593 8.608934 40 1 0 1.518937 5.987333 7.104982 41 1 0 1.958267 8.675608 2.423282 42 1 0 0.459451 10.823634 -0.974776 43 1 0 -1.569419 11.481989 0.371144 44 1 0 -0.941499 11.084443 4.839073 45 1 0 -0.251449 10.109596 6.148626 46 1 0 -0.485075 6.498886 3.638103 47 1 0 -2.260432 6.516986 3.635708 48 1 0 -1.365572 7.427187 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441295 3.879321 5.595373 2.844140 0.000000 6 N 5.930886 5.179772 6.185991 3.081552 1.348539 7 N 7.626713 5.320050 5.638812 4.495313 2.190268 8 N 2.553706 5.260901 7.402024 2.757637 4.374986 9 N 9.342828 12.683483 13.136330 9.004441 10.161505 10 C 7.211352 5.838227 6.160404 4.060329 2.081009 11 C 6.590717 4.012933 5.245931 3.808231 1.344537 12 C 4.083908 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882088 4.878844 1.402528 2.495000 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712560 3.806261 5.595068 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930519 4.262275 17 C 1.713058 6.333731 9.519743 4.973227 5.919584 18 C 2.540648 6.346714 8.770317 4.068560 5.337432 19 C 8.183196 11.567646 12.237238 7.970467 9.162656 20 C 3.979691 7.629874 9.467411 4.744954 6.048058 21 C 4.695276 8.721830 10.824945 6.069136 7.046541 22 C 6.069271 9.946340 11.620298 6.955147 7.955143 23 C 6.759252 10.210655 11.199101 6.757365 7.996150 24 C 6.292591 9.301368 9.893383 5.599384 7.131770 25 C 4.977812 7.982413 8.956744 4.461403 6.108661 26 C 5.260829 2.372493 3.623977 2.357390 3.010431 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835307 3.614989 2.350868 4.945754 5.143238 30 C 6.922371 2.342254 3.607692 4.795954 4.704998 31 C 5.602066 1.352690 4.066142 3.684555 3.675209 32 H 7.998593 6.913348 6.802452 4.783941 3.123112 33 H 6.772218 3.405400 5.056465 4.298942 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239778 35 H 2.843509 2.286066 6.225145 3.355290 4.111252 36 H 2.447741 7.244359 10.599567 6.036982 6.843322 37 H 4.419137 8.734479 11.356797 6.573334 7.301451 38 H 6.765954 10.809612 12.669861 7.977458 8.806255 39 H 7.118196 9.740004 9.730067 5.786205 7.456160 40 H 4.921976 7.361056 7.945277 3.610329 5.606844 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595523 5.990102 6.112194 43 H 7.364052 2.554662 4.507654 5.765365 5.435041 44 H 4.146925 2.310669 6.149664 3.359328 2.072148 45 H 3.494170 3.840470 6.765641 2.719342 2.043446 46 H 4.204455 4.648769 5.471446 2.622216 5.176641 47 H 3.462251 4.386563 6.570014 3.939971 5.954553 48 H 4.608830 3.468110 4.877591 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430452 0.000000 9 N 9.176019 11.265216 7.627345 0.000000 10 C 1.320821 1.357194 5.735721 9.952245 0.000000 11 C 2.201448 1.321481 5.662897 11.335488 2.085588 12 C 2.431634 3.599816 3.369517 10.035497 3.470106 13 C 3.293712 4.409002 2.965451 10.001895 4.286421 14 C 4.606333 5.891131 2.475606 10.044319 5.723873 15 C 5.734074 6.925277 3.169192 10.357335 6.776708 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028739 8.035893 2.305422 7.756030 7.344519 18 C 5.241283 7.365351 1.377538 6.858448 6.547155 19 C 8.243407 10.390263 6.482229 1.162473 9.104513 20 C 5.629728 7.866691 2.461138 5.389760 6.853454 21 C 6.546828 8.798520 3.730683 4.829849 7.727123 22 C 7.270001 9.520747 4.875018 3.508328 8.343021 23 C 7.189894 9.401036 5.085713 2.591209 8.169797 24 C 6.363065 8.532399 4.248312 3.508925 7.344456 25 C 5.530407 7.726410 2.867737 4.831033 6.645122 26 C 4.018409 4.363598 4.421632 11.335528 4.647801 27 C 4.390742 4.473071 5.177745 11.501342 4.770321 28 C 5.474850 5.047115 6.527006 12.814547 5.615788 29 C 6.166513 5.501609 7.202099 13.905516 6.288479 30 C 5.908063 5.408616 6.683598 13.778474 6.195504 31 C 4.902781 4.859090 5.358746 12.559743 5.424609 32 H 2.100201 2.150279 6.356494 9.657271 1.081898 33 H 3.230222 2.148906 6.155660 12.278866 3.145697 34 H 3.253209 5.037148 1.906146 8.155998 4.393949 35 H 5.082950 6.123600 3.320579 10.941044 6.138347 36 H 6.898640 8.925590 3.349417 7.712827 8.198725 37 H 6.918947 9.124503 4.072009 5.633689 8.123635 38 H 8.103321 10.334962 5.833619 3.490891 9.145115 39 H 6.619427 8.676193 4.888210 3.492345 7.480173 40 H 5.115011 7.205263 2.520749 5.645391 6.206313 41 H 4.182224 4.544558 4.920422 10.692765 4.576309 42 H 7.113791 6.226979 8.275439 14.906972 7.113134 43 H 6.704929 6.078241 7.445183 14.691917 6.964362 44 H 3.259530 3.955643 4.080145 10.965272 4.116266 45 H 2.520537 4.186044 2.760348 9.209031 3.749202 46 H 5.634720 6.959106 2.985587 9.629322 6.662575 47 H 6.634063 7.914756 3.468621 10.539983 7.738554 48 H 6.076980 6.932222 4.175828 11.318486 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379724 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965558 2.519008 1.503240 2.479221 17 C 7.206904 4.782673 4.811647 3.912250 4.669291 18 C 6.669242 4.379703 4.263925 3.667474 4.342976 19 C 10.374143 8.959124 8.918854 8.913628 9.256472 20 C 7.385884 5.359525 5.276054 4.929757 5.473956 21 C 8.379115 6.405311 6.522873 6.142223 6.763216 22 C 9.258545 7.483791 7.588470 7.339784 7.878757 23 C 9.256367 7.670945 7.620080 7.537316 7.927654 24 C 8.367447 6.824751 6.587928 6.593405 6.867897 25 C 7.389841 5.626451 5.332764 5.231842 5.558171 26 C 3.299684 2.514486 1.523586 2.534744 2.994862 27 C 3.723709 3.582586 2.532686 3.619729 3.661342 28 C 4.385135 4.722755 3.806953 4.766763 4.653966 29 C 4.687407 5.081901 4.350867 5.121835 5.093165 30 C 4.351843 4.392866 3.848358 4.420317 4.634281 31 C 3.660861 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211566 6.628145 7.627442 33 H 1.081163 2.855967 3.585268 4.860604 5.904216 34 H 4.396479 2.661603 1.921875 2.470295 3.062315 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125433 5.740508 5.870933 4.948540 5.668885 37 H 8.624903 6.561742 6.816845 6.309127 7.040358 38 H 10.098237 8.346798 8.551325 8.271061 8.857050 39 H 8.614557 7.279955 6.928160 7.069163 7.210615 40 H 6.836716 5.136363 4.614108 4.607223 4.787236 41 H 4.017990 3.823910 2.724596 3.859941 3.813284 42 H 5.519592 6.129900 5.434732 6.172667 6.057268 43 H 4.997290 5.073673 4.697669 5.095514 5.347459 44 H 2.719161 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068404 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594640 2.534340 1.468779 4.227288 0.000000 21 C 4.719462 3.025745 2.501359 3.715892 1.402396 22 C 5.975354 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541119 4.942198 3.762441 2.451183 2.423804 25 C 4.158040 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281206 6.755866 27 C 4.868285 7.230035 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846704 8.739652 29 C 6.573670 8.983913 8.545677 12.898017 9.538873 30 C 5.869154 8.214587 7.958937 12.719736 9.088214 31 C 4.527861 6.852906 6.606897 11.480082 7.760466 32 H 6.767808 7.946079 7.060204 8.903373 7.156354 33 H 5.721306 7.616504 7.214019 11.287461 8.078931 34 H 2.423585 4.171091 3.155874 7.093498 3.768810 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737590 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881606 4.632052 2.674487 3.407296 40 H 3.779754 4.033548 2.685833 4.591099 2.151776 41 H 4.885066 7.125893 6.264945 9.746829 6.893311 42 H 7.638030 10.050809 9.622252 13.915464 10.609269 43 H 6.515005 8.776597 8.662070 13.615032 9.866118 44 H 3.376873 5.133293 5.001510 9.872625 6.121874 45 H 2.554097 3.920864 3.531980 8.118967 4.475598 46 H 2.763860 4.791783 4.182564 8.565556 5.078195 47 H 2.689354 4.480417 4.393032 9.430155 5.579016 48 H 3.434340 5.703711 5.399249 10.233835 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030040 9.070252 9.022089 7.912766 6.702745 27 C 8.693415 9.600036 9.352074 8.129147 7.045227 28 C 10.076176 10.982948 10.710596 9.465846 8.406515 29 C 10.839117 11.845538 11.699430 10.509338 9.368658 30 C 10.323068 11.429507 11.446311 10.350889 9.121103 31 C 8.969702 10.100045 10.178343 9.135337 7.873687 32 H 7.939377 8.388135 8.110576 7.339051 6.830726 33 H 9.098604 10.063128 10.119284 9.214228 8.156454 34 H 5.101212 5.995519 5.840263 4.722360 3.528247 35 H 6.800789 8.069979 8.397441 7.540845 6.166309 36 H 2.928301 4.248917 5.272142 5.287033 4.290762 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244289 9.036257 8.657045 7.382050 6.399455 42 H 11.916410 12.911783 12.736761 11.526093 10.407409 43 H 11.054616 12.213257 12.313021 11.263453 10.001029 44 H 7.088679 8.245775 8.555165 7.777038 6.541186 45 H 5.419223 6.517940 6.812321 6.091343 4.901690 46 H 6.433289 7.420271 7.299570 6.144494 4.914656 47 H 6.774066 7.930395 8.086410 7.124034 5.812594 48 H 7.826015 8.928280 8.927706 7.816107 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600727 6.418578 7.181766 7.195446 33 H 3.147790 3.670844 4.079441 4.070101 3.593732 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294821 8.306286 9.593963 10.024510 9.210499 37 H 8.335462 9.140072 10.509863 11.159183 10.518679 38 H 10.049662 10.625014 12.010136 12.843347 12.381209 39 H 8.134279 8.165558 9.447867 10.583826 10.567438 40 H 5.881507 6.107380 7.446208 8.457418 8.301883 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321369 3.651481 4.732560 5.438119 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402243 48 H 2.662851 3.187454 3.923817 4.232239 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025317 4.971968 0.000000 35 H 2.829408 7.117599 4.766678 3.474743 0.000000 36 H 7.850805 8.751246 8.539569 5.213682 5.205115 37 H 9.141895 8.402527 9.278339 5.631259 6.814861 38 H 11.035685 9.148341 10.905959 7.020151 8.938929 39 H 9.429384 7.385302 9.487255 5.010294 8.078605 40 H 7.113880 6.458823 7.565521 2.740249 5.624275 41 H 3.368889 5.262721 4.234596 3.170632 4.520337 42 H 3.389604 7.961748 4.837077 6.929716 6.060440 43 H 2.135748 7.984880 4.096724 6.552637 4.572601 44 H 2.806358 5.153963 2.677121 3.641734 2.557114 45 H 4.104364 4.598883 3.786520 2.554963 3.024762 46 H 4.246116 7.405612 6.244754 2.639680 3.062176 47 H 4.424437 8.587074 6.821999 3.871224 2.512315 48 H 3.062604 7.870491 5.725150 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305496 0.000000 38 H 4.707970 2.456689 0.000000 39 H 6.301607 4.959075 4.305455 0.000000 40 H 4.763417 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801807 10.083002 7.316524 5.416470 42 H 11.087515 12.242314 13.914895 11.559065 9.476012 43 H 9.723335 11.167034 13.133730 11.532221 9.223544 44 H 6.023966 7.103693 9.055118 8.290427 6.096608 45 H 4.826016 5.525791 7.338632 6.660718 4.587148 46 H 5.803191 6.868350 8.444971 6.372303 4.036954 47 H 5.371122 6.958259 8.858588 7.544001 5.157521 48 H 6.700442 8.105764 9.917400 8.081594 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490534 6.393296 6.056413 4.762141 4.403923 47 H 4.891528 6.870338 5.982151 4.904012 4.822615 48 H 3.550592 5.129147 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612653702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000002 0.000008 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1279 221. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000045 0.000000545 0.000000253 2 9 0.000000343 0.000001040 0.000000620 3 9 -0.000000299 0.000000486 -0.000000048 4 8 -0.000000087 0.000000002 -0.000000099 5 7 0.000000626 -0.000000253 0.000000519 6 7 0.000000543 -0.000000432 0.000000235 7 7 0.000001072 -0.000000408 0.000000543 8 7 -0.000000089 -0.000000006 -0.000000143 9 7 -0.000000420 -0.000002042 -0.000001085 10 6 0.000000798 -0.000000684 0.000000311 11 6 0.000000711 -0.000000112 0.000000590 12 6 0.000000510 0.000000245 0.000000356 13 6 0.000000045 0.000000334 0.000000177 14 6 -0.000000152 0.000000544 0.000000111 15 6 -0.000000557 0.000000823 -0.000000087 16 6 -0.000000265 0.000000448 0.000000076 17 6 -0.000000107 0.000000155 -0.000000023 18 6 -0.000000165 -0.000000102 -0.000000154 19 6 -0.000000543 -0.000001606 -0.000001075 20 6 -0.000000194 -0.000000542 -0.000000394 21 6 -0.000000107 -0.000000743 -0.000000318 22 6 -0.000000095 -0.000001154 -0.000000555 23 6 -0.000000260 -0.000001352 -0.000000712 24 6 -0.000000437 -0.000001122 -0.000000652 25 6 -0.000000371 -0.000000725 -0.000000570 26 6 0.000000019 0.000000560 0.000000201 27 6 -0.000000124 0.000000407 0.000000061 28 6 -0.000000177 0.000000665 0.000000103 29 6 0.000000001 0.000000972 0.000000363 30 6 0.000000129 0.000001120 0.000000580 31 6 0.000000099 0.000000947 0.000000435 32 1 0.000000872 -0.000001018 0.000000255 33 1 0.000000805 0.000000266 0.000000664 34 1 -0.000000149 -0.000000140 -0.000000114 35 1 0.000000003 0.000000877 0.000000323 36 1 -0.000000044 0.000000111 0.000000007 37 1 0.000000032 -0.000000601 -0.000000191 38 1 -0.000000090 -0.000001265 -0.000000549 39 1 -0.000000584 -0.000001251 -0.000000919 40 1 -0.000000453 -0.000000581 -0.000000573 41 1 -0.000000260 0.000000150 -0.000000115 42 1 -0.000000039 0.000001142 0.000000404 43 1 0.000000253 0.000001394 0.000000713 44 1 0.000000554 0.000000415 0.000000619 45 1 0.000000459 0.000000024 0.000000322 46 1 -0.000000647 0.000000531 -0.000000287 47 1 -0.000000652 0.000000968 -0.000000127 48 1 -0.000000553 0.000000967 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000592 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 0.000000037 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= 5.59D-11 DEPred=-6.12D-12 R=-9.14D+00 Trust test=-9.14D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.71178046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 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0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 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0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000026 0.000004 NO Predicted change in Energy=-1.113054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976547 6.695305 2 9 0 -1.994934 10.815066 2.800228 3 9 0 2.386821 9.360403 -0.036208 4 8 0 1.081048 8.426430 4.479427 5 7 0 1.111863 11.203952 5.090589 6 7 0 2.122268 10.931484 5.941119 7 7 0 2.691577 12.622675 4.552999 8 7 0 -0.489686 7.380880 6.490440 9 7 0 3.765485 4.212477 11.970506 10 6 0 3.042667 11.807023 5.579364 11 6 0 1.468312 12.209217 4.271953 12 6 0 -0.110365 10.433912 5.116126 13 6 0 -0.055275 9.193681 4.184159 14 6 0 -1.352877 8.342782 4.378977 15 6 0 -1.366039 7.118863 3.456110 16 6 0 -1.475982 7.894153 5.808421 17 6 0 -2.183961 7.277342 8.050466 18 6 0 -0.864675 7.031822 7.769171 19 6 0 2.980419 4.692551 11.260194 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115378 6.360380 10.059261 22 6 0 0.815466 5.786755 10.908717 23 6 0 2.015189 5.282250 10.387341 24 6 0 2.268721 5.360290 9.011659 25 6 0 1.328097 5.933277 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289557 1.978182 28 6 0 1.299768 9.720089 0.665687 29 6 0 0.335902 10.505875 0.054368 30 6 0 -0.782586 10.869138 0.796870 31 6 0 -0.895174 10.438614 2.108433 32 1 0 3.999944 11.861944 6.080469 33 1 0 0.813911 12.605643 3.508069 34 1 0 0.898236 7.980066 5.329392 35 1 0 -2.211525 8.977200 4.142404 36 1 0 -2.733960 7.069972 8.957253 37 1 0 -1.029274 6.767064 10.479598 38 1 0 0.623745 5.734242 11.974964 39 1 0 3.197130 4.969681 8.608946 40 1 0 1.518972 5.987407 7.104992 41 1 0 1.958257 8.675599 2.423277 42 1 0 0.459443 10.823631 -0.974779 43 1 0 -1.569421 11.481996 0.371146 44 1 0 -0.941490 11.084452 4.839071 45 1 0 -0.251448 10.109599 6.148626 46 1 0 -0.485088 6.498892 3.638099 47 1 0 -2.260445 6.516996 3.635711 48 1 0 -1.365589 7.427197 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879326 5.595377 2.844134 0.000000 6 N 5.930893 5.179778 6.186010 3.081555 1.348539 7 N 7.626729 5.320060 5.638805 4.495297 2.190268 8 N 2.553705 5.260900 7.402022 2.757636 4.374977 9 N 9.342829 12.683478 13.136325 9.004436 10.161481 10 C 7.211361 5.838236 6.160416 4.060323 2.081009 11 C 6.590736 4.012942 5.245917 3.808215 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712551 3.806259 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333737 9.519742 4.973230 5.919595 18 C 2.540648 6.346717 8.770316 4.068560 5.337431 19 C 8.183197 11.567642 12.237234 7.970462 9.162635 20 C 3.979691 7.629875 9.467410 4.744953 6.048051 21 C 4.695275 8.721842 10.824954 6.069148 7.046561 22 C 6.069271 9.946349 11.620305 6.955156 7.955155 23 C 6.759253 10.210652 11.199099 6.757362 7.996132 24 C 6.292593 9.301355 9.893369 5.599367 7.131725 25 C 4.977815 7.982400 8.956730 4.461385 6.108617 26 C 5.260834 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684556 3.675214 32 H 7.998599 6.913356 6.802471 4.783937 3.123112 33 H 6.772243 3.405410 5.056434 4.298921 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599566 6.036985 6.843335 37 H 4.419135 8.734503 11.356817 6.573356 7.301497 38 H 6.765953 10.809627 12.669875 7.977473 8.806282 39 H 7.118199 9.739983 9.730042 5.786177 7.456093 40 H 4.921980 7.361033 7.945250 3.610291 5.606772 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364058 2.554662 4.507654 5.765366 5.435047 44 H 4.146948 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471439 2.622216 5.176638 47 H 3.462236 4.386563 6.570010 3.939971 5.954552 48 H 4.608822 3.468106 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430438 0.000000 9 N 9.175987 11.265173 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952201 0.000000 11 C 2.201448 1.321481 5.662886 11.335457 2.085588 12 C 2.431634 3.599816 3.369514 10.035487 3.470106 13 C 3.293715 4.408995 2.965450 10.001890 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169197 10.357344 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028741 8.035903 2.305422 7.756031 7.344522 18 C 5.241275 7.365346 1.377538 6.858448 6.547146 19 C 8.243378 10.390224 6.482229 1.162473 9.104472 20 C 5.629713 7.866676 2.461138 5.389761 6.853435 21 C 6.546843 8.798537 3.730686 4.829849 7.727137 22 C 7.270007 9.520753 4.875021 3.508328 8.343025 23 C 7.189868 9.401004 5.085714 2.591209 8.169762 24 C 6.363008 8.532332 4.248310 3.508925 7.344386 25 C 5.530352 7.726348 2.867734 4.831033 6.645058 26 C 4.018420 4.363596 4.421631 11.335523 4.647807 27 C 4.390757 4.473064 5.177744 11.501338 4.770329 28 C 5.474867 5.047112 6.527005 12.814542 5.615800 29 C 6.166529 5.501612 7.202098 13.905512 6.288493 30 C 5.908075 5.408623 6.683597 13.778470 6.195517 31 C 4.902791 4.859096 5.358745 12.559738 5.424619 32 H 2.100200 2.150279 6.356476 9.657218 1.081898 33 H 3.230222 2.148906 6.155652 12.278838 3.145697 34 H 3.253204 5.037130 1.906144 8.155994 4.393936 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898644 8.925604 3.349417 7.712830 8.198732 37 H 6.918989 9.124554 4.072015 5.633688 8.123681 38 H 8.103344 10.334989 5.833622 3.490891 9.145138 39 H 6.619345 8.676094 4.888207 3.492345 7.480072 40 H 5.114926 7.205168 2.520743 5.645390 6.206216 41 H 4.182239 4.544544 4.920420 10.692760 4.576313 42 H 7.113807 6.226983 8.275438 14.906967 7.113149 43 H 6.704941 6.078253 7.445182 14.691913 6.964376 44 H 3.259528 3.955647 4.080146 10.965264 4.116267 45 H 2.520532 4.186045 2.760345 9.209023 3.749200 46 H 5.634721 6.959093 2.985594 9.629334 6.662569 47 H 6.634063 7.914750 3.468625 10.539993 7.738551 48 H 6.076986 6.932216 4.175833 11.318496 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206918 4.782687 4.811652 3.912250 4.669286 18 C 6.669241 4.379708 4.263927 3.667474 4.342976 19 C 10.374114 8.959115 8.918849 8.913629 9.256480 20 C 7.385875 5.359525 5.276054 4.929758 5.473959 21 C 8.379135 6.405332 6.522886 6.142227 6.763214 22 C 9.258556 7.483805 7.588479 7.339787 7.878758 23 C 9.256345 7.670939 7.620077 7.537317 7.927661 24 C 8.367393 6.824725 6.587913 6.593403 6.867910 25 C 7.389791 5.626424 5.332748 5.231840 5.558184 26 C 3.299678 2.514486 1.523586 2.534743 2.994859 27 C 3.723696 3.582587 2.532686 3.619728 3.661339 28 C 4.385125 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860601 5.904205 34 H 4.396463 2.661601 1.921875 2.470296 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125452 5.740522 5.870939 4.948540 5.668878 37 H 8.624954 6.561783 6.816868 6.309134 7.040352 38 H 10.098266 8.346824 8.551340 8.271065 8.857047 39 H 8.614476 7.279913 6.928135 7.069159 7.210632 40 H 6.836636 5.136315 4.614077 4.607218 4.787256 41 H 4.017973 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997297 5.073673 4.697669 5.095515 5.347457 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175698 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541119 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281202 6.755866 27 C 4.868284 7.230036 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573671 8.983915 8.545678 12.898013 9.538872 30 C 5.869154 8.214591 7.958939 12.719732 9.088214 31 C 4.527862 6.852911 6.606899 11.480078 7.760467 32 H 6.767802 7.946078 7.060192 8.903324 7.156331 33 H 5.721308 7.616522 7.214023 11.287437 8.078926 34 H 2.423585 4.171092 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825947 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779752 4.033555 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893309 42 H 7.638031 10.050811 9.622253 13.915460 10.609268 43 H 6.515006 8.776602 8.662072 13.615028 9.866119 44 H 3.376881 5.133311 5.001519 9.872618 6.121877 45 H 2.554099 3.920879 3.531986 8.118960 4.475599 46 H 2.763860 4.791778 4.182566 8.565567 5.078200 47 H 2.689352 4.480407 4.393030 9.430164 5.579018 48 H 3.434340 5.703706 5.399250 10.233844 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030051 9.070261 9.022086 7.912752 6.702730 27 C 8.693425 9.600044 9.352071 8.129133 7.045212 28 C 10.076186 10.982956 10.710593 9.465832 8.406500 29 C 10.839127 11.845546 11.699427 10.509324 9.368644 30 C 10.323079 11.429516 11.446309 10.350876 9.121090 31 C 8.969713 10.100054 10.178341 9.135324 7.873673 32 H 7.939387 8.388135 8.110534 7.338972 6.830654 33 H 9.098627 10.063142 10.119266 9.214180 8.156410 34 H 5.101222 5.995526 5.840261 4.722345 3.528229 35 H 6.800793 8.069982 8.397440 7.540841 6.166305 36 H 2.928296 4.248915 5.272145 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036264 8.657041 7.382034 6.399438 42 H 11.916420 12.911791 12.736758 11.526080 10.407396 43 H 11.054627 12.213266 12.313019 11.263440 10.001017 44 H 7.088703 8.245792 8.555162 7.777016 6.541165 45 H 5.419247 6.517957 6.812316 6.091318 4.901663 46 H 6.433288 7.420274 7.299580 6.144512 4.914673 47 H 6.774057 7.930391 8.086418 7.124053 5.812613 48 H 7.826015 8.928282 8.927714 7.816119 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617317 5.600740 6.418595 7.181784 7.195462 33 H 3.147773 3.670816 4.079413 4.070082 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335484 9.140092 10.509883 11.159204 10.518701 38 H 10.049677 10.625029 12.010151 12.843362 12.381224 39 H 8.134255 8.165532 9.447842 10.583803 10.567415 40 H 5.881479 6.107351 7.446181 8.457394 8.301859 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438113 5.221124 47 H 4.004045 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971951 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751248 8.539593 5.213684 5.205116 37 H 9.141918 8.402570 9.278392 5.631278 6.814869 38 H 11.035700 9.148362 10.905991 7.020164 8.938933 39 H 9.429361 7.385188 9.487181 5.010270 8.078599 40 H 7.113856 6.458719 7.565448 2.740211 5.624268 41 H 3.368889 5.262730 4.234565 3.170632 4.520337 42 H 3.389604 7.961769 4.837059 6.929716 6.060440 43 H 2.135748 7.984896 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677130 3.641733 2.557117 45 H 4.104363 4.598880 3.786524 2.554962 3.024757 46 H 4.246111 7.405607 6.244735 2.639685 3.062175 47 H 4.424436 8.587071 6.821993 3.871227 2.512316 48 H 3.062601 7.870494 5.725137 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801826 10.083016 7.316497 5.416438 42 H 11.087517 12.242334 13.914909 11.559041 9.475988 43 H 9.723340 11.167056 13.133744 11.532199 9.223522 44 H 6.023987 7.103737 9.055146 8.290390 6.096567 45 H 4.826032 5.525837 7.338660 6.660678 4.587100 46 H 5.803185 6.868345 8.444970 6.372326 4.036982 47 H 5.371109 6.958240 8.858577 7.544029 5.157555 48 H 6.700435 8.105760 9.917400 8.081610 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056409 4.762142 4.403923 47 H 4.891524 6.870335 5.982150 4.904016 4.822614 48 H 3.550592 5.129144 4.542110 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616208829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000014 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3130 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000037 0.000000616 0.000000145 2 9 0.000000270 0.000001077 0.000000655 3 9 -0.000000328 0.000000513 -0.000000028 4 8 -0.000000155 0.000000006 -0.000000084 5 7 0.000000510 0.000000089 0.000000206 6 7 0.000000884 -0.000000724 0.000000463 7 7 0.000000597 -0.000000522 0.000000548 8 7 -0.000000255 0.000000050 -0.000000161 9 7 -0.000000419 -0.000002044 -0.000001076 10 6 0.000000852 -0.000000598 0.000000300 11 6 0.000001049 0.000000131 0.000000473 12 6 0.000000288 0.000000032 0.000000416 13 6 0.000000071 0.000000275 0.000000134 14 6 -0.000000147 0.000000678 0.000000175 15 6 -0.000000503 0.000000741 -0.000000106 16 6 -0.000000048 0.000000361 -0.000000031 17 6 -0.000000046 0.000000149 0.000000015 18 6 -0.000000159 -0.000000185 -0.000000067 19 6 -0.000000473 -0.000001674 -0.000001026 20 6 -0.000000220 -0.000000527 -0.000000303 21 6 -0.000000077 -0.000000727 -0.000000349 22 6 -0.000000086 -0.000001120 -0.000000574 23 6 -0.000000362 -0.000001295 -0.000000709 24 6 -0.000000459 -0.000001143 -0.000000733 25 6 -0.000000334 -0.000000783 -0.000000550 26 6 0.000000026 0.000000574 0.000000258 27 6 -0.000000151 0.000000450 0.000000049 28 6 -0.000000129 0.000000606 0.000000157 29 6 -0.000000042 0.000000997 0.000000361 30 6 0.000000152 0.000001133 0.000000469 31 6 0.000000224 0.000000873 0.000000495 32 1 0.000000856 -0.000001022 0.000000276 33 1 0.000000839 0.000000176 0.000000777 34 1 -0.000000141 -0.000000090 -0.000000192 35 1 -0.000000018 0.000000842 0.000000325 36 1 -0.000000002 0.000000114 0.000000049 37 1 0.000000040 -0.000000542 -0.000000200 38 1 -0.000000063 -0.000001235 -0.000000553 39 1 -0.000000598 -0.000001293 -0.000000917 40 1 -0.000000495 -0.000000599 -0.000000595 41 1 -0.000000236 0.000000159 -0.000000134 42 1 -0.000000038 0.000001140 0.000000412 43 1 0.000000242 0.000001394 0.000000723 44 1 0.000000584 0.000000441 0.000000553 45 1 0.000000451 0.000000024 0.000000398 46 1 -0.000000688 0.000000534 -0.000000300 47 1 -0.000000670 0.000000969 -0.000000120 48 1 -0.000000556 0.000000979 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000052 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= -3.77D-11 DEPred=-1.11D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.18585206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00001 0.00001 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00001 -0.00001 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04392 D14 -1.56102 0.00000 0.00000 0.00002 0.00002 -1.56101 D15 2.57659 0.00000 0.00000 0.00002 0.00002 2.57660 D16 0.53644 0.00000 0.00000 0.00002 0.00002 0.53646 D17 1.54051 0.00000 0.00000 0.00002 0.00002 1.54053 D18 -0.60507 0.00000 0.00000 0.00002 0.00002 -0.60504 D19 -2.64521 0.00000 0.00000 0.00002 0.00002 -2.64519 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01364 -0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00001 0.00001 0.92730 D31 3.04347 0.00000 0.00000 0.00001 0.00001 3.04348 D32 -1.12614 0.00000 0.00000 0.00001 0.00001 -1.12613 D33 3.05566 0.00000 0.00000 0.00001 0.00001 3.05567 D34 -1.11134 0.00000 0.00000 0.00001 0.00001 -1.11134 D35 1.00224 0.00000 0.00000 0.00001 0.00001 1.00224 D36 -1.13918 -0.00000 0.00000 0.00001 0.00001 -1.13917 D37 0.97700 0.00000 0.00000 0.00001 0.00001 0.97700 D38 3.09058 0.00000 0.00000 0.00001 0.00001 3.09058 D39 -1.05419 -0.00000 0.00000 0.00000 0.00000 -1.05418 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13850 D42 3.11861 -0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02811 D45 1.01244 0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 0.00000 0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 -0.00000 0.00000 -0.00000 -0.00000 -2.11155 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 -0.00000 0.00000 0.00000 0.00000 1.00726 D55 3.10225 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13042 0.00000 0.00000 0.00000 0.00000 -1.13041 D58 0.96457 0.00000 0.00000 0.00000 0.00000 0.96458 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 -0.00000 0.00000 0.00000 0.00000 3.08694 D61 -1.10126 0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36322 -0.00000 0.00000 -0.00002 -0.00002 2.36320 D64 -0.80572 -0.00000 0.00000 -0.00001 -0.00001 -0.80573 D65 -1.77099 -0.00000 0.00000 -0.00002 -0.00002 -1.77101 D66 1.34326 -0.00000 0.00000 -0.00001 -0.00001 1.34324 D67 0.30249 -0.00000 0.00000 -0.00002 -0.00002 0.30247 D68 -2.86645 -0.00000 0.00000 -0.00001 -0.00001 -2.86646 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10468 0.00000 0.00000 -0.00000 -0.00000 3.10467 D72 -0.02206 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D73 2.87561 -0.00000 0.00000 -0.00004 -0.00004 2.87557 D74 -0.26707 -0.00000 0.00000 -0.00004 -0.00004 -0.26711 D75 -0.28160 -0.00000 0.00000 -0.00004 -0.00004 -0.28164 D76 2.85891 -0.00000 0.00000 -0.00004 -0.00004 2.85887 D77 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D78 -0.02909 -0.00000 0.00000 -0.00000 -0.00000 -0.02909 D79 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D80 3.11357 -0.00000 0.00000 -0.00000 -0.00000 3.11357 D81 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D82 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D83 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D84 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 -0.00000 0.00000 0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 0.00000 -0.00000 -0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.240681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964474 7.976559 6.695306 2 9 0 -1.994933 10.815055 2.800226 3 9 0 2.386838 9.360420 -0.036199 4 8 0 1.081055 8.426430 4.479429 5 7 0 1.111849 11.203962 5.090587 6 7 0 2.122270 10.931495 5.941099 7 7 0 2.691533 12.622720 4.553003 8 7 0 -0.489683 7.380869 6.490436 9 7 0 3.765469 4.212443 11.970504 10 6 0 3.042650 11.807055 5.579348 11 6 0 1.468272 12.209248 4.271964 12 6 0 -0.110369 10.433906 5.116128 13 6 0 -0.055270 9.193677 4.184159 14 6 0 -1.352869 8.342772 4.378974 15 6 0 -1.366021 7.118852 3.456108 16 6 0 -1.475976 7.894147 5.808418 17 6 0 -2.183953 7.277356 8.050470 18 6 0 -0.864670 7.031823 7.769171 19 6 0 2.980407 4.692524 11.260192 20 6 0 0.122899 6.437259 8.679396 21 6 0 -0.115350 6.360433 10.059269 22 6 0 0.815489 5.786800 10.908724 23 6 0 2.015181 5.282232 10.387340 24 6 0 2.268688 5.360216 9.011650 25 6 0 1.328069 5.933212 8.170910 26 6 0 0.068886 9.646684 2.734786 27 6 0 1.185289 9.289564 1.978186 28 6 0 1.299781 9.720099 0.665693 29 6 0 0.335912 10.505880 0.054372 30 6 0 -0.782580 10.869136 0.796871 31 6 0 -0.895169 10.438609 2.108433 32 1 0 3.999933 11.861983 6.080442 33 1 0 0.813855 12.605677 3.508096 34 1 0 0.898243 7.980062 5.329391 35 1 0 -2.211520 8.977185 4.142396 36 1 0 -2.733949 7.069993 8.957260 37 1 0 -1.029222 6.767169 10.479610 38 1 0 0.623789 5.734332 11.974977 39 1 0 3.197074 4.969557 8.608931 40 1 0 1.518923 5.987300 7.104978 41 1 0 1.958270 8.675610 2.423283 42 1 0 0.459455 10.823638 -0.974774 43 1 0 -1.569417 11.481990 0.371145 44 1 0 -0.941502 11.084438 4.839076 45 1 0 -0.251446 10.109592 6.148628 46 1 0 -0.485070 6.498883 3.638103 47 1 0 -2.260427 6.516982 3.635705 48 1 0 -1.365566 7.427184 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916169 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441293 3.879317 5.595371 2.844142 0.000000 6 N 5.930889 5.179768 6.185981 3.081551 1.348539 7 N 7.626710 5.320042 5.638813 4.495320 2.190268 8 N 2.553706 5.260900 7.402025 2.757638 4.374989 9 N 9.342827 12.683482 13.136332 9.004442 10.161511 10 C 7.211352 5.838221 6.160396 4.060333 2.081009 11 C 6.590711 4.012926 5.245937 3.808239 1.344537 12 C 4.083904 3.010026 5.825366 2.419677 1.444803 13 C 4.031216 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712562 3.806262 5.595069 2.957216 5.049702 16 C 1.734644 4.224955 7.157572 2.930520 4.262276 17 C 1.713058 6.333728 9.519743 4.973227 5.919583 18 C 2.540648 6.346712 8.770318 4.068560 5.337433 19 C 8.183195 11.567646 12.237240 7.970467 9.162662 20 C 3.979691 7.629873 9.467412 4.744954 6.048060 21 C 4.695277 8.721824 10.824941 6.069131 7.046531 22 C 6.069272 9.946334 11.620294 6.955143 7.955136 23 C 6.759252 10.210654 11.199103 6.757365 7.996155 24 C 6.292590 9.301373 9.893390 5.599390 7.131787 25 C 4.977812 7.982418 8.956751 4.461411 6.108679 26 C 5.260828 2.372493 3.623977 2.357390 3.010429 27 C 6.418390 3.621696 2.346591 2.648033 3.654771 28 C 7.588151 4.075574 1.343024 4.033113 4.670852 29 C 7.835306 3.614989 2.350868 4.945754 5.143234 30 C 6.922369 2.342254 3.607692 4.795954 4.704994 31 C 5.602064 1.352690 4.066142 3.684555 3.675205 32 H 7.998596 6.913341 6.802440 4.783943 3.123112 33 H 6.772209 3.405392 5.056480 4.298952 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239782 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447742 7.244357 10.599567 6.036982 6.843320 37 H 4.419138 8.734467 11.356789 6.573324 7.301430 38 H 6.765955 10.809603 12.669854 7.977451 8.806241 39 H 7.118195 9.740013 9.730079 5.786216 7.456186 40 H 4.921974 7.361066 7.945289 3.610345 5.606875 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869006 4.502745 2.595522 5.990102 6.112190 43 H 7.364050 2.554662 4.507654 5.765365 5.435036 44 H 4.146916 2.310670 6.149666 3.359328 2.072147 45 H 3.494168 3.840472 6.765640 2.719341 2.043446 46 H 4.204457 4.648771 5.471449 2.622216 5.176643 47 H 3.462254 4.386564 6.570015 3.939970 5.954554 48 H 4.608833 3.468112 4.877591 3.358012 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441961 6.430458 0.000000 9 N 9.176028 11.265231 7.627344 0.000000 10 C 1.320821 1.357194 5.735729 9.952260 0.000000 11 C 2.201448 1.321481 5.662901 11.335498 2.085588 12 C 2.431635 3.599816 3.369516 10.035497 3.470107 13 C 3.293710 4.409004 2.965451 10.001895 4.286421 14 C 4.606333 5.891132 2.475606 10.044318 5.723875 15 C 5.734074 6.925280 3.169191 10.357333 6.776709 16 C 4.710675 6.426789 1.304369 8.888138 5.981748 17 C 6.028743 8.035893 2.305422 7.756029 7.344522 18 C 5.241288 7.365355 1.377538 6.858447 6.547161 19 C 8.243417 10.390277 6.482229 1.162473 9.104528 20 C 5.629735 7.866698 2.461138 5.389760 6.853463 21 C 6.546822 8.798512 3.730681 4.829849 7.727118 22 C 7.269997 9.520743 4.875017 3.508327 8.343019 23 C 7.189903 9.401049 5.085713 2.591209 8.169810 24 C 6.363087 8.532427 4.248313 3.508925 7.344484 25 C 5.530429 7.726436 2.867739 4.831033 6.645150 26 C 4.018403 4.363598 4.421632 11.335528 4.647796 27 C 4.390734 4.473073 5.177746 11.501344 4.770316 28 C 5.474840 5.047115 6.527007 12.814548 5.615780 29 C 6.166504 5.501604 7.202099 13.905517 6.288469 30 C 5.908055 5.408609 6.683598 13.778475 6.195495 31 C 4.902775 4.859084 5.358745 12.559743 5.424603 32 H 2.100200 2.150279 6.356502 9.657291 1.081898 33 H 3.230222 2.148906 6.155663 12.278874 3.145697 34 H 3.253211 5.037157 1.906147 8.155999 4.393955 35 H 5.082951 6.123599 3.320579 10.941044 6.138347 36 H 6.898644 8.925588 3.349417 7.712825 8.198728 37 H 6.918930 9.124482 4.072006 5.633689 8.123617 38 H 8.103310 10.334949 5.833617 3.490891 9.145104 39 H 6.619459 8.676234 4.888212 3.492344 7.480214 40 H 5.115047 7.205303 2.520752 5.645391 6.206355 41 H 4.182217 4.544564 4.920423 10.692766 4.576306 42 H 7.113781 6.226973 8.275439 14.906973 7.113123 43 H 6.704922 6.078232 7.445182 14.691918 6.964352 44 H 3.259531 3.955641 4.080141 10.965270 4.116266 45 H 2.520539 4.186044 2.760347 9.209028 3.749204 46 H 5.634719 6.959112 2.985586 9.629319 6.662577 47 H 6.634063 7.914758 3.468620 10.539981 7.738556 48 H 6.076977 6.932223 4.175827 11.318484 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379727 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883109 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206900 4.782669 4.811646 3.912250 4.669293 18 C 6.669243 4.379701 4.263924 3.667474 4.342976 19 C 10.374151 8.959123 8.918854 8.913628 9.256470 20 C 7.385888 5.359523 5.276053 4.929757 5.473956 21 C 8.379104 6.405299 6.522867 6.142221 6.763218 22 C 9.258539 7.483781 7.588465 7.339783 7.878759 23 C 9.256375 7.670944 7.620080 7.537316 7.927653 24 C 8.367468 6.824759 6.587934 6.593406 6.867893 25 C 7.389862 5.626460 5.332770 5.231844 5.558167 26 C 3.299686 2.514486 1.523586 2.534744 2.994862 27 C 3.723714 3.582586 2.532686 3.619729 3.661343 28 C 4.385139 4.722755 3.806953 4.766764 4.653967 29 C 4.687407 5.081901 4.350867 5.121836 5.093167 30 C 4.351839 4.392866 3.848359 4.420317 4.634282 31 C 3.660858 3.108402 2.562017 3.123680 3.613685 32 H 3.130573 4.456892 5.211565 6.628146 7.627443 33 H 1.081163 2.855967 3.585273 4.860605 5.904220 34 H 4.396487 2.661603 1.921875 2.470295 3.062314 35 H 4.899376 2.735878 2.167494 1.093495 2.153894 36 H 8.125429 5.740503 5.870932 4.948541 5.668888 37 H 8.624880 6.561721 6.816833 6.309123 7.040362 38 H 10.098222 8.346784 8.551317 8.271058 8.857052 39 H 8.614590 7.279970 6.928169 7.069165 7.210610 40 H 6.836751 5.136382 4.614121 4.607226 4.787229 41 H 4.017999 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172668 6.057270 43 H 4.997284 5.073673 4.697669 5.095515 5.347461 44 H 2.719159 1.091206 2.188447 2.810275 4.221219 45 H 3.299675 1.091393 2.176355 2.732483 4.175700 46 H 6.068409 4.220114 2.782952 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862936 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735087 6.607139 5.695978 0.000000 20 C 3.594640 2.534340 1.468779 4.227287 0.000000 21 C 4.719461 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203288 4.267250 1.428736 2.798551 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860725 6.240633 5.749266 10.281207 6.755866 27 C 4.868285 7.230035 6.544863 10.512415 7.360063 28 C 6.122626 8.522813 7.897536 11.846705 8.739653 29 C 6.573670 8.983912 8.545677 12.898018 9.538873 30 C 5.869153 8.214586 7.958937 12.719736 9.088213 31 C 4.527860 6.852904 6.606896 11.480082 7.760466 32 H 6.767813 7.946084 7.060213 8.903392 7.156366 33 H 5.721304 7.616497 7.214018 11.287468 8.078932 34 H 2.423585 4.171091 3.155875 7.093498 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825940 2.737593 2.728296 4.581548 2.162636 38 H 6.862963 5.066172 4.646267 2.673935 3.406736 39 H 6.183324 5.881604 4.632052 2.674487 3.407296 40 H 3.779755 4.033545 2.685832 4.591099 2.151775 41 H 4.885066 7.125894 6.264946 9.746830 6.893312 42 H 7.638030 10.050809 9.622252 13.915465 10.609269 43 H 6.515004 8.776596 8.662069 13.615032 9.866118 44 H 3.376869 5.133284 5.001504 9.872622 6.121869 45 H 2.554097 3.920861 3.531977 8.118964 4.475595 46 H 2.763860 4.791785 4.182564 8.565553 5.078194 47 H 2.689355 4.480420 4.393033 9.430153 5.579016 48 H 3.434340 5.703713 5.399249 10.233833 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030034 9.070247 9.022089 7.912772 6.702751 27 C 8.693410 9.600032 9.352075 8.129154 7.045234 28 C 10.076171 10.982944 10.710597 9.465852 8.406521 29 C 10.839112 11.845534 11.699430 10.509344 9.368664 30 C 10.323062 11.429502 11.446312 10.350895 9.121109 31 C 8.969696 10.100040 10.178343 9.135342 7.873692 32 H 7.939374 8.388136 8.110594 7.339084 6.830757 33 H 9.098591 10.063120 10.119290 9.214247 8.156473 34 H 5.101207 5.995515 5.840264 4.722366 3.528254 35 H 6.800787 8.069977 8.397441 7.540846 6.166311 36 H 2.928304 4.248919 5.272140 5.287029 4.290759 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244284 9.036253 8.657046 7.382057 6.399462 42 H 11.916405 12.911778 12.736762 11.526100 10.407416 43 H 11.054610 12.213252 12.313021 11.263458 10.001035 44 H 7.088665 8.245763 8.555162 7.777044 6.541193 45 H 5.419209 6.517928 6.812318 6.091350 4.901698 46 H 6.433291 7.420273 7.299568 6.144490 4.914651 47 H 6.774071 7.930400 8.086409 7.124028 5.812588 48 H 7.826016 8.928280 8.927704 7.816104 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617303 5.600719 6.418566 7.181753 7.195435 33 H 3.147797 3.670856 4.079453 4.070108 3.593733 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294820 8.306286 9.593963 10.024509 9.210498 37 H 8.335451 9.140062 10.509853 11.159173 10.518668 38 H 10.049654 10.625008 12.010130 12.843340 12.381201 39 H 8.134289 8.165569 9.447878 10.583837 10.567448 40 H 5.881520 6.107393 7.446220 8.457430 8.301894 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991178 4.929696 4.985971 4.051053 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321371 3.651483 4.732563 5.438122 5.221132 47 H 4.004046 4.723086 5.635247 5.956361 5.402245 48 H 2.662852 3.187454 3.923818 4.232240 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462574 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025322 4.971977 0.000000 35 H 2.829408 7.117600 4.766674 3.474743 0.000000 36 H 7.850804 8.751252 8.539561 5.213682 5.205115 37 H 9.141884 8.402511 9.278314 5.631250 6.814857 38 H 11.035677 9.148333 10.905943 7.020145 8.938926 39 H 9.429394 7.385348 9.487285 5.010304 8.078608 40 H 7.113892 6.458868 7.565553 2.740264 5.624278 41 H 3.368889 5.262715 4.234611 3.170632 4.520337 42 H 3.389604 7.961734 4.837084 6.929716 6.060439 43 H 2.135748 7.984868 4.096720 6.552637 4.572600 44 H 2.806360 5.153964 2.677117 3.641733 2.557112 45 H 4.104365 4.598885 3.786518 2.554962 3.024765 46 H 4.246118 7.405613 6.244761 2.639678 3.062176 47 H 4.424438 8.587076 6.822001 3.871224 2.512314 48 H 3.062606 7.870488 5.725155 3.737166 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305504 0.000000 38 H 4.707974 2.456689 0.000000 39 H 6.301603 4.959075 4.305455 0.000000 40 H 4.763412 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801798 10.082996 7.316536 5.416484 42 H 11.087514 12.242304 13.914888 11.559075 9.476024 43 H 9.723333 11.167023 13.133721 11.532230 9.223554 44 H 6.023958 7.103670 9.055101 8.290439 6.096623 45 H 4.826012 5.525769 7.338615 6.660731 4.587166 46 H 5.803193 6.868354 8.444973 6.372296 4.036945 47 H 5.371126 6.958268 8.858595 7.543992 5.157509 48 H 6.700444 8.105766 9.917402 8.081589 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477409 5.985946 4.529319 0.000000 45 H 4.562603 7.194310 6.082749 1.772408 0.000000 46 H 3.490536 6.393299 6.056416 4.762140 4.403922 47 H 4.891528 6.870339 5.982152 4.904010 4.822617 48 H 3.550591 5.129149 4.542116 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775035 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724283 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611784794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000024 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2740 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000074 0.000000532 0.000000294 2 9 0.000000361 0.000001027 0.000000615 3 9 -0.000000291 0.000000483 -0.000000049 4 8 -0.000000049 -0.000000017 -0.000000101 5 7 0.000000612 -0.000000375 0.000000579 6 7 0.000000443 -0.000000333 0.000000188 7 7 0.000001248 -0.000000393 0.000000562 8 7 -0.000000032 -0.000000027 -0.000000163 9 7 -0.000000453 -0.000002028 -0.000001119 10 6 0.000000779 -0.000000675 0.000000271 11 6 0.000000642 -0.000000177 0.000000662 12 6 0.000000568 0.000000280 0.000000342 13 6 0.000000009 0.000000390 0.000000198 14 6 -0.000000139 0.000000511 0.000000093 15 6 -0.000000576 0.000000837 -0.000000083 16 6 -0.000000316 0.000000429 0.000000151 17 6 -0.000000122 0.000000164 -0.000000021 18 6 -0.000000180 -0.000000069 -0.000000197 19 6 -0.000000432 -0.000001657 -0.000000966 20 6 -0.000000189 -0.000000541 -0.000000454 21 6 -0.000000136 -0.000000730 -0.000000288 22 6 -0.000000182 -0.000001132 -0.000000536 23 6 -0.000000231 -0.000001372 -0.000000732 24 6 -0.000000430 -0.000001100 -0.000000701 25 6 -0.000000388 -0.000000700 -0.000000608 26 6 0.000000012 0.000000547 0.000000199 27 6 -0.000000107 0.000000392 0.000000064 28 6 -0.000000196 0.000000684 0.000000076 29 6 0.000000009 0.000000960 0.000000368 30 6 0.000000131 0.000001108 0.000000603 31 6 0.000000063 0.000000975 0.000000417 32 1 0.000000877 -0.000001016 0.000000259 33 1 0.000000775 0.000000302 0.000000611 34 1 -0.000000155 -0.000000148 -0.000000092 35 1 0.000000002 0.000000893 0.000000314 36 1 -0.000000061 0.000000116 -0.000000006 37 1 0.000000030 -0.000000622 -0.000000190 38 1 -0.000000102 -0.000001274 -0.000000531 39 1 -0.000000567 -0.000001246 -0.000000930 40 1 -0.000000441 -0.000000577 -0.000000557 41 1 -0.000000261 0.000000151 -0.000000106 42 1 -0.000000042 0.000001144 0.000000406 43 1 0.000000255 0.000001393 0.000000711 44 1 0.000000564 0.000000420 0.000000631 45 1 0.000000463 0.000000006 0.000000291 46 1 -0.000000639 0.000000532 -0.000000282 47 1 -0.000000647 0.000000968 -0.000000128 48 1 -0.000000553 0.000000963 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000057 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= 4.82D-11 DEPred=-2.24D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.91263535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00001 -0.00001 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 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0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.175459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976550 6.695307 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360399 -0.036208 4 8 0 1.081047 8.426431 4.479427 5 7 0 1.111864 11.203953 5.090589 6 7 0 2.122266 10.931486 5.941123 7 7 0 2.691583 12.622669 4.552997 8 7 0 -0.489687 7.380882 6.490441 9 7 0 3.765487 4.212476 11.970504 10 6 0 3.042668 11.807021 5.579366 11 6 0 1.468318 12.209213 4.271949 12 6 0 -0.110365 10.433914 5.116125 13 6 0 -0.055275 9.193682 4.184159 14 6 0 -1.352878 8.342784 4.378979 15 6 0 -1.366041 7.118865 3.456111 16 6 0 -1.475983 7.894156 5.808423 17 6 0 -2.183961 7.277343 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980420 4.692551 11.260193 20 6 0 0.122898 6.437263 8.679396 21 6 0 -0.115383 6.360368 10.059260 22 6 0 0.815461 5.786742 10.908715 23 6 0 2.015190 5.282250 10.387340 24 6 0 2.268727 5.360302 9.011660 25 6 0 1.328102 5.933290 8.170920 26 6 0 0.068878 9.646685 2.734784 27 6 0 1.185276 9.289556 1.978181 28 6 0 1.299767 9.720086 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782587 10.869136 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999944 11.861942 6.080474 33 1 0 0.813921 12.605637 3.508061 34 1 0 0.898235 7.980068 5.329393 35 1 0 -2.211526 8.977202 4.142405 36 1 0 -2.733960 7.069974 8.957254 37 1 0 -1.029284 6.767041 10.479596 38 1 0 0.623736 5.734220 11.974961 39 1 0 3.197140 4.969702 8.608947 40 1 0 1.518981 5.987429 7.104995 41 1 0 1.958256 8.675598 2.423278 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084455 4.839069 45 1 0 -0.251449 10.109603 6.148625 46 1 0 -0.485090 6.498893 3.638100 47 1 0 -2.260447 6.516998 3.635714 48 1 0 -1.365592 7.427198 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441311 3.879328 5.595377 2.844133 0.000000 6 N 5.930891 5.179780 6.186015 3.081557 1.348539 7 N 7.626730 5.320064 5.638802 4.495292 2.190268 8 N 2.553705 5.260900 7.402022 2.757635 4.374976 9 N 9.342829 12.683479 13.136323 9.004436 10.161481 10 C 7.211360 5.838239 6.160420 4.060322 2.081009 11 C 6.590739 4.012945 5.245913 3.808210 1.344537 12 C 4.083926 3.010027 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333739 9.519742 4.973230 5.919596 18 C 2.540648 6.346718 8.770316 4.068561 5.337432 19 C 8.183197 11.567643 12.237232 7.970462 9.162634 20 C 3.979691 7.629876 9.467409 4.744953 6.048051 21 C 4.695275 8.721847 10.824957 6.069151 7.046570 22 C 6.069271 9.946353 11.620307 6.955159 7.955163 23 C 6.759254 10.210653 11.199097 6.757361 7.996132 24 C 6.292594 9.301352 9.893364 5.599363 7.131717 25 C 4.977815 7.982397 8.956725 4.461380 6.108608 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033113 4.670860 29 C 7.835311 3.614989 2.350868 4.945754 5.143245 30 C 6.922377 2.342254 3.607692 4.795954 4.705006 31 C 5.602073 1.352690 4.066142 3.684556 3.675215 32 H 7.998597 6.913359 6.802477 4.783936 3.123112 33 H 6.772247 3.405413 5.056424 4.298915 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239768 35 H 2.843511 2.286066 6.225145 3.355290 4.111252 36 H 2.447739 7.244368 10.599566 6.036985 6.843336 37 H 4.419135 8.734512 11.356822 6.573363 7.301513 38 H 6.765952 10.809633 12.669879 7.977478 8.806295 39 H 7.118199 9.739977 9.730034 5.786170 7.456078 40 H 4.921982 7.361026 7.945241 3.610280 5.606755 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364059 2.554662 4.507654 5.765366 5.435050 44 H 4.146951 2.310670 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043444 46 H 4.204447 4.648764 5.471437 2.622217 5.176637 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441941 6.430436 0.000000 9 N 9.175986 11.265169 7.627345 0.000000 10 C 1.320821 1.357194 5.735704 9.952197 0.000000 11 C 2.201448 1.321481 5.662885 11.335455 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293717 4.408994 2.965450 10.001890 4.286420 14 C 4.606332 5.891126 2.475606 10.044319 5.723871 15 C 5.734078 6.925268 3.169196 10.357343 6.776705 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028739 8.035904 2.305422 7.756032 7.344521 18 C 5.241274 7.365345 1.377538 6.858448 6.547144 19 C 8.243376 10.390221 6.482229 1.162473 9.104469 20 C 5.629712 7.866675 2.461138 5.389761 6.853434 21 C 6.546851 8.798546 3.730687 4.829848 7.727145 22 C 7.270014 9.520761 4.875022 3.508327 8.343031 23 C 7.189867 9.401001 5.085714 2.591209 8.169759 24 C 6.362998 8.532319 4.248309 3.508925 7.344373 25 C 5.530340 7.726335 2.867733 4.831033 6.645044 26 C 4.018423 4.363596 4.421631 11.335522 4.647809 27 C 4.390762 4.473061 5.177743 11.501336 4.770332 28 C 5.474872 5.047110 6.527005 12.814541 5.615804 29 C 6.166534 5.501613 7.202098 13.905510 6.288497 30 C 5.908080 5.408626 6.683597 13.778469 6.195521 31 C 4.902794 4.859098 5.358745 12.559738 5.424623 32 H 2.100200 2.150279 6.356474 9.657212 1.081898 33 H 3.230222 2.148906 6.155651 12.278837 3.145697 34 H 3.253204 5.037126 1.906144 8.155994 4.393934 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898642 8.925605 3.349417 7.712832 8.198731 37 H 6.919004 9.124572 4.072017 5.633688 8.123697 38 H 8.103356 10.335003 5.833623 3.490891 9.145151 39 H 6.619329 8.676072 4.888205 3.492345 7.480050 40 H 5.114905 7.205144 2.520741 5.645390 6.206192 41 H 4.182244 4.544540 4.920419 10.692758 4.576314 42 H 7.113813 6.226984 8.275437 14.906966 7.113154 43 H 6.704945 6.078257 7.445182 14.691912 6.964381 44 H 3.259527 3.955649 4.080148 10.965267 4.116267 45 H 2.520531 4.186045 2.760346 9.209026 3.749200 46 H 5.634723 6.959089 2.985594 9.629333 6.662568 47 H 6.634063 7.914748 3.468625 10.539992 7.738551 48 H 6.076989 6.932215 4.175833 11.318495 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206920 4.782689 4.811653 3.912250 4.669285 18 C 6.669242 4.379710 4.263927 3.667474 4.342975 19 C 10.374113 8.959117 8.918850 8.913629 9.256479 20 C 7.385875 5.359527 5.276054 4.929758 5.473959 21 C 8.379145 6.405341 6.522890 6.142228 6.763212 22 C 9.258564 7.483813 7.588483 7.339788 7.878756 23 C 9.256343 7.670941 7.620077 7.537317 7.927661 24 C 8.367383 6.824720 6.587909 6.593402 6.867911 25 C 7.389780 5.626418 5.332744 5.231839 5.558185 26 C 3.299676 2.514486 1.523586 2.534743 2.994859 27 C 3.723691 3.582587 2.532686 3.619728 3.661338 28 C 4.385121 4.722756 3.806953 4.766763 4.653962 29 C 4.687402 5.081902 4.350867 5.121835 5.093161 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211567 6.628142 7.627441 33 H 1.081163 2.855968 3.585254 4.860600 5.904202 34 H 4.396459 2.661601 1.921875 2.470295 3.062319 35 H 4.899381 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624972 6.561798 6.816877 6.309137 7.040350 38 H 10.098279 8.346835 8.551346 8.271067 8.857045 39 H 8.614458 7.279904 6.928128 7.069156 7.210634 40 H 6.836616 5.136302 4.614068 4.607215 4.787259 41 H 4.017967 3.823910 2.724595 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057264 43 H 4.997299 5.073673 4.697669 5.095515 5.347455 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068387 4.220114 2.782949 2.168384 1.092501 47 H 6.834457 4.707090 3.511155 2.170166 1.092915 48 H 5.862925 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942203 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281202 6.755866 27 C 4.868284 7.230037 6.544863 10.512408 7.360062 28 C 6.122626 8.522814 7.897536 11.846699 8.739651 29 C 6.573671 8.983915 8.545678 12.898012 9.538872 30 C 5.869155 8.214592 7.958939 12.719731 9.088214 31 C 4.527862 6.852912 6.606900 11.480078 7.760467 32 H 6.767800 7.946075 7.060189 8.903319 7.156328 33 H 5.721309 7.616526 7.214024 11.287435 8.078927 34 H 2.423585 4.171092 3.155875 7.093493 3.768809 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603772 2.939245 37 H 4.825949 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881612 4.632052 2.674487 3.407296 40 H 3.779750 4.033557 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746823 6.893308 42 H 7.638031 10.050811 9.622253 13.915459 10.609268 43 H 6.515007 8.776603 8.662073 13.615028 9.866119 44 H 3.376883 5.133315 5.001522 9.872621 6.121881 45 H 2.554099 3.920880 3.531988 8.118963 4.475603 46 H 2.763860 4.791778 4.182565 8.565566 5.078200 47 H 2.689352 4.480405 4.393029 9.430163 5.579016 48 H 3.434340 5.703705 5.399250 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070264 9.022086 7.912748 6.702725 27 C 8.693428 9.600047 9.352070 8.129128 7.045207 28 C 10.076189 10.982959 10.710592 9.465827 8.406496 29 C 10.839131 11.845549 11.699426 10.509320 9.368640 30 C 10.323083 11.429519 11.446309 10.350872 9.121086 31 C 8.969718 10.100058 10.178341 9.135320 7.873669 32 H 7.939394 8.388140 8.110530 7.338957 6.830639 33 H 9.098638 10.063151 10.119265 9.214170 8.156400 34 H 5.101225 5.995529 5.840260 4.722342 3.528224 35 H 6.800795 8.069983 8.397441 7.540840 6.166304 36 H 2.928294 4.248914 5.272146 5.287042 4.290772 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873436 3.393713 2.142610 1.084234 41 H 8.244301 9.036267 8.657040 7.382029 6.399433 42 H 11.916424 12.911794 12.736757 11.526075 10.407392 43 H 11.054632 12.213270 12.313020 11.263437 10.001014 44 H 7.088713 8.245801 8.555165 7.777013 6.541161 45 H 5.419257 6.517966 6.812319 6.091315 4.901658 46 H 6.433286 7.420271 7.299579 6.144513 4.914675 47 H 6.774053 7.930387 8.086417 7.124055 5.812616 48 H 7.826014 8.928281 8.927713 7.816120 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617320 5.600744 6.418600 7.181790 7.195467 33 H 3.147768 3.670807 4.079404 4.070076 3.593721 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024513 9.210504 37 H 8.335492 9.140099 10.509890 11.159211 10.518709 38 H 10.049683 10.625034 12.010156 12.843367 12.381229 39 H 8.134248 8.165524 9.447834 10.583795 10.567408 40 H 5.881471 6.107341 7.446172 8.457385 8.301851 41 H 2.147043 1.082844 2.147951 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321363 3.651473 4.732552 5.438111 5.221122 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662849 3.187452 3.923815 4.232235 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462598 0.000000 33 H 3.094504 4.161867 0.000000 34 H 4.431180 5.025303 4.971946 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751245 8.539598 5.213684 5.205116 37 H 9.141927 8.402585 9.278411 5.631284 6.814873 38 H 11.035706 9.148374 10.906005 7.020168 8.938935 39 H 9.429355 7.385164 9.487164 5.010263 8.078596 40 H 7.113848 6.458694 7.565429 2.740200 5.624266 41 H 3.368889 5.262734 4.234556 3.170632 4.520337 42 H 3.389604 7.961775 4.837053 6.929716 6.060441 43 H 2.135748 7.984902 4.096724 6.552637 4.572602 44 H 2.806357 5.153963 2.677133 3.641734 2.557117 45 H 4.104362 4.598879 3.786526 2.554963 3.024756 46 H 4.246110 7.405607 6.244730 2.639685 3.062175 47 H 4.424436 8.587071 6.821991 3.871227 2.512316 48 H 3.062600 7.870496 5.725133 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301619 4.959074 4.305455 0.000000 40 H 4.763431 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801832 10.083020 7.316489 5.416428 42 H 11.087517 12.242342 13.914915 11.559034 9.475980 43 H 9.723341 11.167065 13.133751 11.532192 9.223515 44 H 6.023990 7.103754 9.055158 8.290382 6.096557 45 H 4.826034 5.525853 7.338673 6.660670 4.587089 46 H 5.803184 6.868341 8.444966 6.372328 4.036986 47 H 5.371107 6.958233 8.858572 7.544033 5.157561 48 H 6.700434 8.105759 9.917398 8.081611 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985940 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393288 6.056407 4.762143 4.403923 47 H 4.891524 6.870335 5.982149 4.904017 4.822614 48 H 3.550592 5.129143 4.542109 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616563692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000033 -0.000012 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1279 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2517 513. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 0.000000648 0.000000117 2 9 0.000000270 0.000001087 0.000000652 3 9 -0.000000329 0.000000513 -0.000000031 4 8 -0.000000210 0.000000025 -0.000000065 5 7 0.000000771 0.000000153 0.000000318 6 7 0.000000726 -0.000000671 0.000000228 7 7 0.000000628 -0.000000307 0.000000390 8 7 -0.000000356 0.000000049 -0.000000032 9 7 -0.000000424 -0.000002036 -0.000001078 10 6 0.000000820 -0.000000850 0.000000561 11 6 0.000000796 -0.000000073 0.000000489 12 6 0.000000371 0.000000121 0.000000454 13 6 0.000000108 0.000000289 0.000000127 14 6 -0.000000151 0.000000716 0.000000133 15 6 -0.000000480 0.000000715 -0.000000116 16 6 0.000000116 0.000000305 0.000000002 17 6 0.000000037 0.000000114 0.000000037 18 6 -0.000000106 -0.000000169 -0.000000209 19 6 -0.000000433 -0.000001713 -0.000000993 20 6 -0.000000247 -0.000000519 -0.000000270 21 6 -0.000000061 -0.000000732 -0.000000397 22 6 -0.000000079 -0.000001113 -0.000000572 23 6 -0.000000414 -0.000001254 -0.000000742 24 6 -0.000000477 -0.000001140 -0.000000765 25 6 -0.000000341 -0.000000795 -0.000000520 26 6 0.000000023 0.000000570 0.000000259 27 6 -0.000000177 0.000000460 0.000000062 28 6 -0.000000103 0.000000582 0.000000180 29 6 -0.000000061 0.000001016 0.000000353 30 6 0.000000141 0.000001141 0.000000464 31 6 0.000000256 0.000000844 0.000000510 32 1 0.000000924 -0.000000989 0.000000281 33 1 0.000000874 0.000000185 0.000000779 34 1 -0.000000135 -0.000000082 -0.000000220 35 1 -0.000000035 0.000000835 0.000000326 36 1 0.000000003 0.000000111 0.000000056 37 1 0.000000036 -0.000000542 -0.000000201 38 1 -0.000000058 -0.000001246 -0.000000548 39 1 -0.000000590 -0.000001287 -0.000000904 40 1 -0.000000500 -0.000000591 -0.000000582 41 1 -0.000000236 0.000000158 -0.000000146 42 1 -0.000000035 0.000001140 0.000000406 43 1 0.000000244 0.000001395 0.000000724 44 1 0.000000570 0.000000418 0.000000542 45 1 0.000000441 0.000000036 0.000000372 46 1 -0.000000700 0.000000536 -0.000000302 47 1 -0.000000686 0.000000964 -0.000000115 48 1 -0.000000558 0.000000984 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000050 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= -3.91D-11 DEPred=-3.18D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.46041688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Quartic linear search produced a step of -0.18238. Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 -0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 -0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 -0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 -0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 -0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 -0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 -0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 A1 1.56489 -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 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.031947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976559 6.695309 2 9 0 -1.994935 10.815062 2.800225 3 9 0 2.386823 9.360405 -0.036207 4 8 0 1.081049 8.426432 4.479427 5 7 0 1.111860 11.203955 5.090589 6 7 0 2.122263 10.931490 5.941121 7 7 0 2.691573 12.622679 4.553000 8 7 0 -0.489685 7.380878 6.490439 9 7 0 3.765481 4.212464 11.970503 10 6 0 3.042662 11.807029 5.579367 11 6 0 1.468310 12.209218 4.271951 12 6 0 -0.110367 10.433912 5.116124 13 6 0 -0.055274 9.193681 4.184158 14 6 0 -1.352875 8.342780 4.378977 15 6 0 -1.366036 7.118861 3.456111 16 6 0 -1.475980 7.894154 5.808422 17 6 0 -2.183957 7.277354 8.050471 18 6 0 -0.864673 7.031826 7.769173 19 6 0 2.980416 4.692541 11.260192 20 6 0 0.122899 6.437263 8.679397 21 6 0 -0.115377 6.360378 10.059262 22 6 0 0.815466 5.786750 10.908717 23 6 0 2.015188 5.282244 10.387340 24 6 0 2.268720 5.360286 9.011658 25 6 0 1.328097 5.933276 8.170919 26 6 0 0.068879 9.646684 2.734783 27 6 0 1.185279 9.289558 1.978181 28 6 0 1.299769 9.720089 0.665686 29 6 0 0.335902 10.505874 0.054367 30 6 0 -0.782587 10.869135 0.796868 31 6 0 -0.895174 10.438612 2.108431 32 1 0 3.999938 11.861953 6.080475 33 1 0 0.813911 12.605641 3.508064 34 1 0 0.898238 7.980067 5.329391 35 1 0 -2.211525 8.977197 4.142403 36 1 0 -2.733954 7.069991 8.957260 37 1 0 -1.029273 6.767063 10.479599 38 1 0 0.623744 5.734236 11.974963 39 1 0 3.197128 4.969675 8.608944 40 1 0 1.518972 5.987408 7.104992 41 1 0 1.958259 8.675601 2.423278 42 1 0 0.459443 10.823629 -0.974780 43 1 0 -1.569423 11.481991 0.371143 44 1 0 -0.941492 11.084452 4.839068 45 1 0 -0.251451 10.109600 6.148624 46 1 0 -0.485085 6.498890 3.638100 47 1 0 -2.260442 6.516993 3.635713 48 1 0 -1.365588 7.427193 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441300 3.879327 5.595377 2.844134 0.000000 6 N 5.930882 5.179779 6.186013 3.081557 1.348539 7 N 7.626719 5.320062 5.638805 4.495296 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374979 9 N 9.342829 12.683481 13.136327 9.004439 10.161490 10 C 7.211350 5.838237 6.160420 4.060324 2.081009 11 C 6.590727 4.012943 5.245916 3.808213 1.344537 12 C 4.083915 3.010026 5.825367 2.419676 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712555 3.806259 5.595066 2.957219 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262274 17 C 1.713058 6.333734 9.519743 4.973228 5.919586 18 C 2.540648 6.346716 8.770317 4.068561 5.337429 19 C 8.183197 11.567645 12.237236 7.970465 9.162642 20 C 3.979691 7.629876 9.467411 4.744954 6.048052 21 C 4.695275 8.721844 10.824956 6.069150 7.046563 22 C 6.069271 9.946351 11.620307 6.955158 7.955160 23 C 6.759254 10.210655 11.199100 6.757364 7.996138 24 C 6.292594 9.301357 9.893370 5.599369 7.131730 25 C 4.977815 7.982401 8.956731 4.461387 6.108620 26 C 5.260831 2.372492 3.623977 2.357390 3.010435 27 C 6.418391 3.621696 2.346591 2.648033 3.654776 28 C 7.588152 4.075574 1.343024 4.033113 4.670859 29 C 7.835309 3.614989 2.350868 4.945754 5.143244 30 C 6.922373 2.342254 3.607692 4.795954 4.705005 31 C 5.602069 1.352690 4.066142 3.684555 3.675215 32 H 7.998588 6.913358 6.802476 4.783939 3.123112 33 H 6.772234 3.405411 5.056429 4.298918 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239770 35 H 2.843509 2.286067 6.225146 3.355290 4.111252 36 H 2.447740 7.244362 10.599566 6.036983 6.843324 37 H 4.419135 8.734505 11.356818 6.573358 7.301499 38 H 6.765952 10.809630 12.669876 7.977475 8.806287 39 H 7.118199 9.739984 9.730044 5.786180 7.456099 40 H 4.921981 7.361033 7.945251 3.610292 5.606775 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112201 43 H 7.364055 2.554662 4.507654 5.765366 5.435048 44 H 4.146938 2.310669 6.149661 3.359328 2.072149 45 H 3.494174 3.840467 6.765643 2.719344 2.043445 46 H 4.204453 4.648766 5.471440 2.622217 5.176638 47 H 3.462243 4.386563 6.570013 3.939971 5.954552 48 H 4.608825 3.468106 4.877592 3.358018 5.253495 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430440 0.000000 9 N 9.175997 11.265183 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952211 0.000000 11 C 2.201448 1.321481 5.662888 11.335465 2.085588 12 C 2.431634 3.599816 3.369517 10.035494 3.470106 13 C 3.293717 4.408996 2.965451 10.001893 4.286421 14 C 4.606333 5.891127 2.475606 10.044320 5.723871 15 C 5.734078 6.925271 3.169195 10.357340 6.776707 16 C 4.710666 6.426782 1.304369 8.888139 5.981737 17 C 6.028731 8.035894 2.305422 7.756031 7.344512 18 C 5.241272 7.365343 1.377538 6.858448 6.547143 19 C 8.243386 10.390233 6.482229 1.162473 9.104482 20 C 5.629714 7.866677 2.461138 5.389761 6.853436 21 C 6.546845 8.798539 3.730687 4.829848 7.727139 22 C 7.270011 9.520758 4.875021 3.508327 8.343029 23 C 7.189875 9.401010 5.085714 2.591209 8.169769 24 C 6.363015 8.532338 4.248310 3.508925 7.344393 25 C 5.530356 7.726351 2.867733 4.831033 6.645062 26 C 4.018422 4.363597 4.421632 11.335526 4.647810 27 C 4.390760 4.473065 5.177745 11.501340 4.770333 28 C 5.474870 5.047113 6.527006 12.814545 5.615804 29 C 6.166532 5.501613 7.202099 13.905514 6.288496 30 C 5.908078 5.408626 6.683598 13.778473 6.195520 31 C 4.902793 4.859097 5.358746 12.559741 5.424622 32 H 2.100200 2.150279 6.356479 9.657230 1.081898 33 H 3.230222 2.148906 6.155654 12.278846 3.145697 34 H 3.253206 5.037130 1.906146 8.155997 4.393937 35 H 5.082949 6.123602 3.320578 10.941044 6.138346 36 H 6.898631 8.925592 3.349417 7.712830 8.198718 37 H 6.918989 9.124555 4.072016 5.633688 8.123681 38 H 8.103348 10.334994 5.833623 3.490891 9.145142 39 H 6.619354 8.676101 4.888206 3.492345 7.480081 40 H 5.114929 7.205170 2.520741 5.645390 6.206219 41 H 4.182243 4.544545 4.920421 10.692762 4.576316 42 H 7.113811 6.226985 8.275439 14.906970 7.113153 43 H 6.704943 6.078255 7.445183 14.691916 6.964379 44 H 3.259527 3.955647 4.080149 10.965272 4.116266 45 H 2.520532 4.186045 2.760348 9.209030 3.749200 46 H 5.634724 6.959093 2.985592 9.629330 6.662571 47 H 6.634063 7.914750 3.468622 10.539987 7.738552 48 H 6.076989 6.932218 4.175831 11.318493 6.976724 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445122 2.965560 2.519009 1.503241 2.479221 17 C 7.206910 4.782680 4.811650 3.912250 4.669289 18 C 6.669239 4.379707 4.263927 3.667474 4.342976 19 C 10.374122 8.959121 8.918852 8.913629 9.256476 20 C 7.385876 5.359527 5.276055 4.929758 5.473958 21 C 8.379138 6.405335 6.522888 6.142228 6.763213 22 C 9.258561 7.483810 7.588481 7.339788 7.878756 23 C 9.256350 7.670944 7.620080 7.537317 7.927659 24 C 8.367398 6.824729 6.587915 6.593403 6.867907 25 C 7.389794 5.626426 5.332749 5.231839 5.558181 26 C 3.299677 2.514486 1.523586 2.534744 2.994860 27 C 3.723694 3.582587 2.532686 3.619729 3.661340 28 C 4.385124 4.722756 3.806953 4.766763 4.653964 29 C 4.687403 5.081901 4.350867 5.121835 5.093164 30 C 4.351846 4.392866 3.848358 4.420317 4.634279 31 C 3.660864 3.108402 2.562017 3.123681 3.613682 32 H 3.130574 4.456891 5.211568 6.628143 7.627443 33 H 1.081163 2.855968 3.585256 4.860600 5.904204 34 H 4.396462 2.661602 1.921875 2.470295 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125441 5.740514 5.870935 4.948540 5.668882 37 H 8.624956 6.561786 6.816871 6.309136 7.040352 38 H 10.098271 8.346829 8.551343 8.271066 8.857046 39 H 8.614482 7.279918 6.928137 7.069158 7.210628 40 H 6.836637 5.136316 4.614077 4.607216 4.787253 41 H 4.017971 3.823910 2.724596 3.859940 3.813283 42 H 5.519588 6.129900 5.434732 6.172668 6.057267 43 H 4.997298 5.073673 4.697669 5.095515 5.347457 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732478 4.175698 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749268 10.281205 6.755867 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897537 11.846702 8.739652 29 C 6.573671 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214590 7.958939 12.719734 9.088215 31 C 4.527862 6.852908 6.606899 11.480081 7.760468 32 H 6.767800 7.946067 7.060188 8.903334 7.156332 33 H 5.721307 7.616516 7.214021 11.287443 8.078927 34 H 2.423584 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033555 2.685834 4.591098 2.151776 41 H 4.885065 7.125893 6.264945 9.746826 6.893311 42 H 7.638031 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776600 8.662072 13.615030 9.866120 44 H 3.376880 5.133305 5.001518 9.872625 6.121880 45 H 2.554097 3.920870 3.531984 8.118967 4.475601 46 H 2.763861 4.791783 4.182567 8.565563 5.078200 47 H 2.689352 4.480411 4.393030 9.430158 5.579015 48 H 3.434340 5.703708 5.399250 10.233841 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030053 9.070263 9.022089 7.912754 6.702731 27 C 8.693427 9.600046 9.352073 8.129134 7.045213 28 C 10.076188 10.982958 10.710595 9.465833 8.406501 29 C 10.839129 11.845548 11.699429 10.509326 9.368645 30 C 10.323081 11.429518 11.446311 10.350878 9.121091 31 C 8.969715 10.100056 10.178343 9.135325 7.873674 32 H 7.939388 8.388139 8.110542 7.338980 6.830658 33 H 9.098630 10.063147 10.119271 9.214184 8.156412 34 H 5.101224 5.995529 5.840263 4.722348 3.528230 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248913 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036266 8.657043 7.382036 6.399440 42 H 11.916422 12.911793 12.736760 11.526081 10.407397 43 H 11.054629 12.213268 12.313021 11.263442 10.001018 44 H 7.088707 8.245797 8.555167 7.777020 6.541167 45 H 5.419250 6.517962 6.812322 6.091323 4.901666 46 H 6.433288 7.420272 7.299577 6.144509 4.914671 47 H 6.774054 7.930387 8.086413 7.124048 5.812609 48 H 7.826015 8.928280 8.927712 7.816117 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617321 5.600744 6.418600 7.181789 7.195466 33 H 3.147771 3.670812 4.079409 4.070079 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294823 8.306287 9.593963 10.024511 9.210501 37 H 8.335486 9.140094 10.509885 11.159206 10.518704 38 H 10.049680 10.625031 12.010153 12.843364 12.381226 39 H 8.134256 8.165534 9.447844 10.583804 10.567416 40 H 5.881480 6.107351 7.446182 8.457394 8.301859 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651476 4.732555 5.438114 5.221125 47 H 4.004046 4.723084 5.635246 5.956360 5.402244 48 H 2.662851 3.187455 3.923818 4.232238 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462597 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025307 4.971949 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850807 8.751233 8.539584 5.213683 5.205114 37 H 9.141921 8.402569 9.278395 5.631280 6.814871 38 H 11.035703 9.148365 10.905996 7.020166 8.938934 39 H 9.429363 7.385199 9.487185 5.010272 8.078598 40 H 7.113856 6.458724 7.565449 2.740212 5.624267 41 H 3.368889 5.262735 4.234561 3.170632 4.520337 42 H 3.389604 7.961774 4.837056 6.929716 6.060441 43 H 2.135748 7.984900 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641734 2.557117 45 H 4.104362 4.598879 3.786525 2.554964 3.024756 46 H 4.246112 7.405610 6.244734 2.639684 3.062175 47 H 4.424437 8.587073 6.821992 3.871226 2.512316 48 H 3.062602 7.870498 5.725137 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958038 2.472622 0.000000 41 H 8.202912 8.801828 10.083018 7.316499 5.416439 42 H 11.087516 12.242337 13.914912 11.559043 9.475989 43 H 9.723337 11.167059 13.133747 11.532200 9.223522 44 H 6.023978 7.103741 9.055152 8.290394 6.096569 45 H 4.826021 5.525840 7.338665 6.660684 4.587102 46 H 5.803191 6.868345 8.444968 6.372322 4.036979 47 H 5.371115 6.958238 8.858574 7.544023 5.157550 48 H 6.700439 8.105761 9.917399 8.081607 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985940 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490529 6.393291 6.056409 4.762143 4.403923 47 H 4.891526 6.870338 5.982152 4.904016 4.822613 48 H 3.550594 5.129146 4.542111 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615855816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 0.000000598 0.000000244 2 9 0.000000310 0.000001062 0.000000637 3 9 -0.000000307 0.000000495 -0.000000042 4 8 -0.000000133 -0.000000002 -0.000000084 5 7 0.000000589 -0.000000316 0.000000491 6 7 0.000000569 -0.000000466 0.000000138 7 7 0.000001093 -0.000000380 0.000000576 8 7 -0.000000184 0.000000056 -0.000000153 9 7 -0.000000477 -0.000002004 -0.000001137 10 6 0.000000813 -0.000000655 0.000000308 11 6 0.000000755 -0.000000081 0.000000664 12 6 0.000000469 0.000000244 0.000000425 13 6 0.000000061 0.000000323 0.000000186 14 6 -0.000000174 0.000000611 0.000000115 15 6 -0.000000517 0.000000801 -0.000000093 16 6 -0.000000047 0.000000375 0.000000083 17 6 -0.000000125 0.000000092 0.000000007 18 6 -0.000000156 -0.000000077 -0.000000200 19 6 -0.000000292 -0.000001775 -0.000000852 20 6 -0.000000206 -0.000000564 -0.000000336 21 6 -0.000000110 -0.000000662 -0.000000359 22 6 -0.000000216 -0.000001113 -0.000000517 23 6 -0.000000352 -0.000001297 -0.000000753 24 6 -0.000000421 -0.000001102 -0.000000826 25 6 -0.000000419 -0.000000781 -0.000000605 26 6 0.000000013 0.000000568 0.000000230 27 6 -0.000000132 0.000000427 0.000000053 28 6 -0.000000157 0.000000642 0.000000123 29 6 -0.000000024 0.000000985 0.000000364 30 6 0.000000139 0.000001124 0.000000536 31 6 0.000000160 0.000000907 0.000000449 32 1 0.000000854 -0.000001009 0.000000244 33 1 0.000000787 0.000000255 0.000000646 34 1 -0.000000146 -0.000000134 -0.000000143 35 1 -0.000000024 0.000000844 0.000000307 36 1 -0.000000020 0.000000098 0.000000005 37 1 0.000000052 -0.000000586 -0.000000197 38 1 -0.000000072 -0.000001268 -0.000000520 39 1 -0.000000557 -0.000001274 -0.000000909 40 1 -0.000000466 -0.000000572 -0.000000562 41 1 -0.000000245 0.000000151 -0.000000124 42 1 -0.000000037 0.000001140 0.000000407 43 1 0.000000250 0.000001394 0.000000721 44 1 0.000000553 0.000000400 0.000000571 45 1 0.000000455 0.000000057 0.000000338 46 1 -0.000000662 0.000000525 -0.000000283 47 1 -0.000000664 0.000000972 -0.000000128 48 1 -0.000000549 0.000000973 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000027 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= -3.64D-12 DEPred=-7.03D-12 R= 5.17D-01 Trust test= 5.17D-01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.94661320D-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= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 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R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.438569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976548 6.695305 2 9 0 -1.994934 10.815066 2.800228 3 9 0 2.386822 9.360404 -0.036207 4 8 0 1.081049 8.426430 4.479427 5 7 0 1.111862 11.203954 5.090589 6 7 0 2.122269 10.931486 5.941116 7 7 0 2.691574 12.622679 4.552998 8 7 0 -0.489686 7.380880 6.490440 9 7 0 3.765483 4.212473 11.970506 10 6 0 3.042666 11.807026 5.579361 11 6 0 1.468309 12.209220 4.271953 12 6 0 -0.110365 10.433912 5.116126 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352876 8.342781 4.378978 15 6 0 -1.366037 7.118863 3.456110 16 6 0 -1.475981 7.894153 5.808422 17 6 0 -2.183961 7.277342 8.050467 18 6 0 -0.864674 7.031822 7.769171 19 6 0 2.980417 4.692548 11.260194 20 6 0 0.122898 6.437262 8.679396 21 6 0 -0.115377 6.360381 10.059262 22 6 0 0.815466 5.786755 10.908717 23 6 0 2.015188 5.282248 10.387341 24 6 0 2.268719 5.360286 9.011659 25 6 0 1.328096 5.933274 8.170919 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289558 1.978182 28 6 0 1.299769 9.720089 0.665687 29 6 0 0.335903 10.505875 0.054368 30 6 0 -0.782585 10.869137 0.796870 31 6 0 -0.895173 10.438614 2.108433 32 1 0 3.999944 11.861948 6.080465 33 1 0 0.813907 12.605646 3.508070 34 1 0 0.898237 7.980066 5.329392 35 1 0 -2.211525 8.977199 4.142404 36 1 0 -2.733959 7.069973 8.957254 37 1 0 -1.029272 6.767068 10.479598 38 1 0 0.623746 5.734244 11.974965 39 1 0 3.197127 4.969674 8.608946 40 1 0 1.518969 5.987403 7.104992 41 1 0 1.958258 8.675600 2.423278 42 1 0 0.459444 10.823631 -0.974779 43 1 0 -1.569421 11.481995 0.371146 44 1 0 -0.941491 11.084451 4.839071 45 1 0 -0.251448 10.109600 6.148626 46 1 0 -0.485087 6.498891 3.638100 47 1 0 -2.260444 6.516995 3.635711 48 1 0 -1.365588 7.427196 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441309 3.879325 5.595376 2.844135 0.000000 6 N 5.930894 5.179777 6.186007 3.081554 1.348539 7 N 7.626729 5.320058 5.638805 4.495298 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374978 9 N 9.342829 12.683479 13.136326 9.004438 10.161485 10 C 7.211361 5.838234 6.160414 4.060323 2.081009 11 C 6.590735 4.012940 5.245919 3.808216 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842867 15 C 3.712551 3.806259 5.595064 2.957218 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333737 9.519743 4.973230 5.919595 18 C 2.540648 6.346717 8.770317 4.068561 5.337432 19 C 8.183197 11.567643 12.237235 7.970463 9.162638 20 C 3.979691 7.629875 9.467410 4.744954 6.048053 21 C 4.695275 8.721842 10.824954 6.069148 7.046561 22 C 6.069271 9.946349 11.620305 6.955156 7.955156 23 C 6.759253 10.210653 11.199099 6.757363 7.996136 24 C 6.292593 9.301357 9.893370 5.599369 7.131730 25 C 4.977814 7.982402 8.956731 4.461387 6.108622 26 C 5.260833 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835310 3.614989 2.350868 4.945754 5.143242 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602072 1.352690 4.066142 3.684556 3.675213 32 H 7.998600 6.913355 6.802468 4.783937 3.123112 33 H 6.772240 3.405407 5.056437 4.298923 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239771 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599566 6.036985 6.843335 37 H 4.419136 8.734502 11.356816 6.573355 7.301496 38 H 6.765953 10.809626 12.669874 7.977473 8.806283 39 H 7.118199 9.739985 9.730045 5.786180 7.456099 40 H 4.921980 7.361035 7.945252 3.610294 5.606778 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112199 43 H 7.364058 2.554662 4.507654 5.765366 5.435046 44 H 4.146946 2.310669 6.149663 3.359328 2.072149 45 H 3.494185 3.840468 6.765643 2.719344 2.043445 46 H 4.204448 4.648766 5.471439 2.622216 5.176638 47 H 3.462236 4.386564 6.570010 3.939971 5.954552 48 H 4.608822 3.468107 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430440 0.000000 9 N 9.175992 11.265180 7.627345 0.000000 10 C 1.320821 1.357194 5.735708 9.952208 0.000000 11 C 2.201448 1.321481 5.662888 11.335462 2.085588 12 C 2.431634 3.599816 3.369515 10.035489 3.470106 13 C 3.293715 4.408996 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734076 6.925270 3.169196 10.357343 6.776706 16 C 4.710669 6.426784 1.304369 8.888139 5.981740 17 C 6.028743 8.035904 2.305422 7.756031 7.344524 18 C 5.241278 7.365348 1.377538 6.858448 6.547148 19 C 8.243383 10.390231 6.482229 1.162473 9.104479 20 C 5.629717 7.866679 2.461138 5.389761 6.853440 21 C 6.546845 8.798539 3.730686 4.829849 7.727140 22 C 7.270010 9.520756 4.875021 3.508328 8.343028 23 C 7.189873 9.401010 5.085714 2.591209 8.169768 24 C 6.363014 8.532340 4.248311 3.508925 7.344394 25 C 5.530357 7.726355 2.867734 4.831033 6.645065 26 C 4.018418 4.363596 4.421631 11.335524 4.647806 27 C 4.390755 4.473064 5.177744 11.501339 4.770328 28 C 5.474864 5.047111 6.527005 12.814543 5.615798 29 C 6.166527 5.501610 7.202098 13.905513 6.288490 30 C 5.908073 5.408622 6.683597 13.778471 6.195515 31 C 4.902789 4.859094 5.358745 12.559739 5.424617 32 H 2.100200 2.150279 6.356479 9.657226 1.081898 33 H 3.230222 2.148906 6.155653 12.278843 3.145697 34 H 3.253205 5.037132 1.906145 8.155995 4.393937 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898646 8.925605 3.349417 7.712830 8.198733 37 H 6.918989 9.124553 4.072015 5.633688 8.123681 38 H 8.103346 10.334991 5.833622 3.490891 9.145141 39 H 6.619353 8.676104 4.888207 3.492345 7.480082 40 H 5.114933 7.205177 2.520744 5.645390 6.206224 41 H 4.182237 4.544546 4.920420 10.692761 4.576312 42 H 7.113805 6.226981 8.275438 14.906968 7.113146 43 H 6.704939 6.078250 7.445182 14.691914 6.964374 44 H 3.259528 3.955647 4.080146 10.965266 4.116267 45 H 2.520533 4.186045 2.760346 9.209024 3.749201 46 H 5.634721 6.959094 2.985594 9.629333 6.662569 47 H 6.634063 7.914750 3.468625 10.539992 7.738551 48 H 6.076985 6.932217 4.175832 11.318495 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206917 4.782686 4.811652 3.912250 4.669286 18 C 6.669242 4.379708 4.263927 3.667474 4.342976 19 C 10.374119 8.959117 8.918850 8.913629 9.256479 20 C 7.385878 5.359526 5.276054 4.929758 5.473959 21 C 8.379136 6.405332 6.522885 6.142227 6.763214 22 C 9.258558 7.483805 7.588479 7.339787 7.878758 23 C 9.256349 7.670941 7.620078 7.537317 7.927661 24 C 8.367399 6.824727 6.587914 6.593403 6.867909 25 C 7.389796 5.626426 5.332749 5.231840 5.558183 26 C 3.299678 2.514486 1.523586 2.534743 2.994860 27 C 3.723697 3.582587 2.532686 3.619728 3.661339 28 C 4.385126 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848359 4.420317 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130573 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855967 3.585258 4.860601 5.904206 34 H 4.396465 2.661601 1.921875 2.470295 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125451 5.740522 5.870938 4.948540 5.668878 37 H 8.624952 6.561781 6.816867 6.309134 7.040352 38 H 10.098266 8.346824 8.551340 8.271065 8.857047 39 H 8.614484 7.279917 6.928137 7.069159 7.210631 40 H 6.836643 5.136318 4.614079 4.607218 4.787254 41 H 4.017975 3.823911 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057265 43 H 4.997295 5.073673 4.697669 5.095515 5.347457 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749268 10.281203 6.755866 27 C 4.868284 7.230037 6.544863 10.512411 7.360062 28 C 6.122626 8.522814 7.897536 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214591 7.958939 12.719733 9.088214 31 C 4.527862 6.852911 6.606899 11.480079 7.760467 32 H 6.767803 7.946080 7.060195 8.903332 7.156336 33 H 5.721308 7.616521 7.214023 11.287441 8.078927 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825947 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779752 4.033554 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866119 44 H 3.376880 5.133310 5.001519 9.872619 6.121878 45 H 2.554099 3.920878 3.531986 8.118962 4.475600 46 H 2.763861 4.791779 4.182566 8.565566 5.078200 47 H 2.689352 4.480407 4.393030 9.430163 5.579017 48 H 3.434340 5.703706 5.399250 10.233843 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030051 9.070261 9.022087 7.912754 6.702731 27 C 8.693425 9.600044 9.352072 8.129134 7.045213 28 C 10.076186 10.982956 10.710594 9.465833 8.406502 29 C 10.839127 11.845546 11.699428 10.509326 9.368646 30 C 10.323079 11.429516 11.446310 10.350877 9.121092 31 C 8.969713 10.100054 10.178342 9.135325 7.873675 32 H 7.939390 8.388139 8.110542 7.338981 6.830662 33 H 9.098627 10.063143 10.119269 9.214185 8.156414 34 H 5.101222 5.995526 5.840261 4.722347 3.528231 35 H 6.800793 8.069982 8.397441 7.540842 6.166306 36 H 2.928296 4.248915 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036265 8.657042 7.382036 6.399440 42 H 11.916420 12.911791 12.736759 11.526081 10.407398 43 H 11.054627 12.213266 12.313020 11.263442 10.001018 44 H 7.088702 8.245792 8.555163 7.777018 6.541167 45 H 5.419246 6.517957 6.812318 6.091320 4.901665 46 H 6.433288 7.420273 7.299579 6.144510 4.914672 47 H 6.774057 7.930390 8.086417 7.124051 5.812611 48 H 7.826015 8.928282 8.927713 7.816118 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617316 5.600738 6.418592 7.181781 7.195459 33 H 3.147775 3.670819 4.079416 4.070083 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335483 9.140092 10.509882 11.159203 10.518700 38 H 10.049677 10.625029 12.010151 12.843361 12.381223 39 H 8.134257 8.165535 9.447845 10.583805 10.567417 40 H 5.881481 6.107353 7.446183 8.457395 8.301861 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438113 5.221125 47 H 4.004045 4.723082 5.635243 5.956358 5.402243 48 H 2.662850 3.187452 3.923815 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025306 4.971953 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751250 8.539592 5.213684 5.205116 37 H 9.141917 8.402571 9.278389 5.631277 6.814869 38 H 11.035699 9.148365 10.905990 7.020164 8.938933 39 H 9.429363 7.385199 9.487188 5.010272 8.078599 40 H 7.113858 6.458728 7.565455 2.740214 5.624269 41 H 3.368889 5.262729 4.234569 3.170632 4.520337 42 H 3.389604 7.961765 4.837060 6.929716 6.060440 43 H 2.135748 7.984893 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677129 3.641733 2.557117 45 H 4.104363 4.598880 3.786524 2.554963 3.024758 46 H 4.246112 7.405607 6.244737 2.639684 3.062175 47 H 4.424436 8.587071 6.821993 3.871226 2.512316 48 H 3.062602 7.870494 5.725138 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707965 2.456688 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801825 10.083016 7.316500 5.416440 42 H 11.087517 12.242333 13.914909 11.559044 9.475990 43 H 9.723340 11.167055 13.133744 11.532201 9.223524 44 H 6.023986 7.103735 9.055145 8.290393 6.096570 45 H 4.826032 5.525835 7.338659 6.660681 4.587104 46 H 5.803185 6.868345 8.444969 6.372324 4.036979 47 H 5.371109 6.958240 8.858577 7.544027 5.157552 48 H 6.700435 8.105760 9.917400 8.081609 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393290 6.056409 4.762142 4.403924 47 H 4.891524 6.870336 5.982151 4.904015 4.822615 48 H 3.550592 5.129144 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615322126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000008 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2411 2233. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 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 -0.000000065 0.000000604 0.000000232 2 9 0.000000301 0.000001055 0.000000644 3 9 -0.000000320 0.000000507 -0.000000028 4 8 -0.000000091 -0.000000006 -0.000000104 5 7 0.000000675 -0.000000147 0.000000441 6 7 0.000000608 -0.000000499 0.000000229 7 7 0.000000959 -0.000000450 0.000000589 8 7 -0.000000248 0.000000030 -0.000000147 9 7 -0.000000462 -0.000002020 -0.000001118 10 6 0.000000816 -0.000000671 0.000000351 11 6 0.000000732 -0.000000061 0.000000536 12 6 0.000000493 0.000000196 0.000000414 13 6 -0.000000004 0.000000306 0.000000167 14 6 -0.000000138 0.000000662 0.000000106 15 6 -0.000000523 0.000000760 -0.000000088 16 6 0.000000013 0.000000278 0.000000084 17 6 -0.000000071 0.000000149 0.000000020 18 6 -0.000000164 -0.000000107 -0.000000229 19 6 -0.000000421 -0.000001693 -0.000000967 20 6 -0.000000197 -0.000000539 -0.000000334 21 6 -0.000000096 -0.000000736 -0.000000340 22 6 -0.000000130 -0.000001119 -0.000000562 23 6 -0.000000321 -0.000001317 -0.000000743 24 6 -0.000000457 -0.000001127 -0.000000729 25 6 -0.000000356 -0.000000743 -0.000000558 26 6 -0.000000002 0.000000573 0.000000257 27 6 -0.000000102 0.000000418 0.000000037 28 6 -0.000000151 0.000000636 0.000000118 29 6 -0.000000036 0.000000991 0.000000376 30 6 0.000000162 0.000001111 0.000000509 31 6 0.000000145 0.000000930 0.000000450 32 1 0.000000871 -0.000001006 0.000000271 33 1 0.000000797 0.000000249 0.000000667 34 1 -0.000000157 -0.000000114 -0.000000144 35 1 -0.000000026 0.000000867 0.000000320 36 1 -0.000000015 0.000000130 0.000000026 37 1 0.000000032 -0.000000574 -0.000000189 38 1 -0.000000076 -0.000001261 -0.000000539 39 1 -0.000000582 -0.000001273 -0.000000915 40 1 -0.000000472 -0.000000587 -0.000000575 41 1 -0.000000237 0.000000154 -0.000000121 42 1 -0.000000039 0.000001139 0.000000415 43 1 0.000000250 0.000001388 0.000000723 44 1 0.000000562 0.000000435 0.000000552 45 1 0.000000438 -0.000000000 0.000000351 46 1 -0.000000675 0.000000533 -0.000000293 47 1 -0.000000668 0.000000973 -0.000000120 48 1 -0.000000553 0.000000980 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 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= 1.77D-11 DEPred=-1.44D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.65531930D-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= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 -0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00000 -0.00000 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56102 -0.00000 0.00000 -0.00000 -0.00000 -1.56102 D15 2.57659 -0.00000 0.00000 -0.00000 -0.00000 2.57659 D16 0.53644 -0.00000 0.00000 -0.00000 -0.00000 0.53644 D17 1.54051 -0.00000 0.00000 0.00000 0.00000 1.54051 D18 -0.60507 0.00000 0.00000 0.00000 0.00000 -0.60507 D19 -2.64521 0.00000 0.00000 0.00000 0.00000 -2.64521 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 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0.01498 -0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.196416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976563 6.695311 2 9 0 -1.994936 10.815060 2.800222 3 9 0 2.386827 9.360404 -0.036205 4 8 0 1.081050 8.426435 4.479429 5 7 0 1.111858 11.203958 5.090587 6 7 0 2.122262 10.931495 5.941119 7 7 0 2.691569 12.622685 4.552999 8 7 0 -0.489685 7.380879 6.490441 9 7 0 3.765480 4.212454 11.970500 10 6 0 3.042659 11.807036 5.579366 11 6 0 1.468306 12.209223 4.271950 12 6 0 -0.110368 10.433916 5.116123 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352875 8.342782 4.378978 15 6 0 -1.366034 7.118861 3.456114 16 6 0 -1.475979 7.894156 5.808423 17 6 0 -2.183956 7.277356 8.050473 18 6 0 -0.864672 7.031827 7.769174 19 6 0 2.980415 4.692533 11.260189 20 6 0 0.122899 6.437263 8.679397 21 6 0 -0.115374 6.360381 10.059263 22 6 0 0.815467 5.786750 10.908716 23 6 0 2.015187 5.282239 10.387338 24 6 0 2.268717 5.360278 9.011656 25 6 0 1.328095 5.933271 8.170918 26 6 0 0.068880 9.646684 2.734783 27 6 0 1.185281 9.289558 1.978183 28 6 0 1.299772 9.720088 0.665688 29 6 0 0.335904 10.505870 0.054366 30 6 0 -0.782586 10.869130 0.796866 31 6 0 -0.895174 10.438609 2.108429 32 1 0 3.999935 11.861960 6.080473 33 1 0 0.813906 12.605646 3.508064 34 1 0 0.898237 7.980069 5.329393 35 1 0 -2.211525 8.977197 4.142403 36 1 0 -2.733952 7.069993 8.957262 37 1 0 -1.029268 6.767069 10.479601 38 1 0 0.623748 5.734237 11.974964 39 1 0 3.197123 4.969664 8.608941 40 1 0 1.518968 5.987401 7.104991 41 1 0 1.958261 8.675603 2.423281 42 1 0 0.459446 10.823623 -0.974781 43 1 0 -1.569422 11.481985 0.371139 44 1 0 -0.941494 11.084454 4.839065 45 1 0 -0.251454 10.109606 6.148623 46 1 0 -0.485083 6.498891 3.638105 47 1 0 -2.260440 6.516993 3.635715 48 1 0 -1.365584 7.427192 2.407769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441299 3.879327 5.595376 2.844135 0.000000 6 N 5.930881 5.179779 6.186010 3.081556 1.348539 7 N 7.626718 5.320063 5.638807 4.495298 2.190268 8 N 2.553705 5.260902 7.402022 2.757637 4.374982 9 N 9.342829 12.683484 13.136324 9.004439 10.161498 10 C 7.211349 5.838238 6.160418 4.060324 2.081009 11 C 6.590726 4.012944 5.245918 3.808215 1.344537 12 C 4.083915 3.010027 5.825366 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874927 2.437432 3.842867 15 C 3.712556 3.806258 5.595066 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930519 4.262274 17 C 1.713058 6.333735 9.519742 4.973227 5.919587 18 C 2.540648 6.346718 8.770316 4.068560 5.337431 19 C 8.183197 11.567648 12.237233 7.970465 9.162650 20 C 3.979691 7.629878 9.467409 4.744954 6.048056 21 C 4.695276 8.721846 10.824954 6.069148 7.046566 22 C 6.069271 9.946353 11.620304 6.955157 7.955163 23 C 6.759254 10.210657 11.199098 6.757364 7.996145 24 C 6.292593 9.301359 9.893368 5.599370 7.131739 25 C 4.977815 7.982403 8.956729 4.461388 6.108628 26 C 5.260831 2.372493 3.623977 2.357390 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143244 30 C 6.922374 2.342254 3.607692 4.795954 4.705005 31 C 5.602069 1.352690 4.066142 3.684555 3.675215 32 H 7.998587 6.913358 6.802474 4.783939 3.123112 33 H 6.772233 3.405412 5.056433 4.298921 2.134920 34 H 4.097110 4.775388 5.736799 0.977293 3.239772 35 H 2.843509 2.286067 6.225147 3.355290 4.111252 36 H 2.447740 7.244364 10.599566 6.036982 6.843325 37 H 4.419136 8.734506 11.356816 6.573355 7.301499 38 H 6.765953 10.809632 12.669873 7.977474 8.806290 39 H 7.118198 9.739987 9.730042 5.786182 7.456110 40 H 4.921980 7.361035 7.945250 3.610295 5.606784 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112200 43 H 7.364056 2.554662 4.507654 5.765366 5.435049 44 H 4.146939 2.310669 6.149660 3.359328 2.072148 45 H 3.494172 3.840467 6.765643 2.719345 2.043445 46 H 4.204452 4.648765 5.471442 2.622218 5.176639 47 H 3.462245 4.386561 6.570013 3.939971 5.954552 48 H 4.608827 3.468105 4.877592 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430442 0.000000 9 N 9.176006 11.265193 7.627345 0.000000 10 C 1.320821 1.357194 5.735710 9.952222 0.000000 11 C 2.201448 1.321481 5.662891 11.335474 2.085588 12 C 2.431634 3.599816 3.369519 10.035500 3.470106 13 C 3.293716 4.408997 2.965452 10.001895 4.286421 14 C 4.606332 5.891128 2.475606 10.044319 5.723871 15 C 5.734077 6.925272 3.169193 10.357336 6.776707 16 C 4.710666 6.426783 1.304369 8.888138 5.981738 17 C 6.028732 8.035895 2.305422 7.756031 7.344513 18 C 5.241275 7.365346 1.377538 6.858448 6.547145 19 C 8.243395 10.390242 6.482229 1.162473 9.104492 20 C 5.629719 7.866682 2.461138 5.389761 6.853441 21 C 6.546847 8.798542 3.730686 4.829848 7.727141 22 C 7.270016 9.520762 4.875021 3.508327 8.343033 23 C 7.189883 9.401019 5.085714 2.591209 8.169778 24 C 6.363026 8.532349 4.248310 3.508925 7.344405 25 C 5.530365 7.726361 2.867733 4.831033 6.645072 26 C 4.018421 4.363599 4.421632 11.335526 4.647809 27 C 4.390757 4.473066 5.177744 11.501339 4.770331 28 C 5.474867 5.047115 6.527005 12.814543 5.615802 29 C 6.166530 5.501615 7.202098 13.905514 6.288496 30 C 5.908077 5.408627 6.683598 13.778473 6.195520 31 C 4.902792 4.859099 5.358746 12.559743 5.424622 32 H 2.100200 2.150279 6.356481 9.657242 1.081898 33 H 3.230222 2.148907 6.155657 12.278855 3.145697 34 H 3.253207 5.037133 1.906145 8.155997 4.393939 35 H 5.082949 6.123602 3.320579 10.941044 6.138346 36 H 6.898632 8.925593 3.349417 7.712830 8.198719 37 H 6.918988 9.124554 4.072016 5.633688 8.123679 38 H 8.103352 10.334997 5.833623 3.490891 9.145146 39 H 6.619367 8.676116 4.888206 3.492345 7.480096 40 H 5.114941 7.205182 2.520742 5.645390 6.206232 41 H 4.182239 4.544546 4.920421 10.692760 4.576315 42 H 7.113809 6.226986 8.275438 14.906969 7.113152 43 H 6.704942 6.078257 7.445183 14.691917 6.964379 44 H 3.259528 3.955646 4.080152 10.965279 4.116266 45 H 2.520533 4.186045 2.760352 9.209038 3.749200 46 H 5.634723 6.959096 2.985589 9.629324 6.662572 47 H 6.634063 7.914751 3.468621 10.539983 7.738552 48 H 6.076987 6.932219 4.175829 11.318488 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445123 2.965561 2.519009 1.503241 2.479220 17 C 7.206911 4.782681 4.811650 3.912250 4.669288 18 C 6.669242 4.379710 4.263927 3.667474 4.342975 19 C 10.374130 8.959127 8.918854 8.913628 9.256472 20 C 7.385881 5.359531 5.276056 4.929758 5.473956 21 C 8.379140 6.405338 6.522888 6.142227 6.763211 22 C 9.258565 7.483813 7.588482 7.339788 7.878754 23 C 9.256358 7.670950 7.620081 7.537317 7.927655 24 C 8.367408 6.824736 6.587917 6.593402 6.867902 25 C 7.389802 5.626433 5.332751 5.231839 5.558177 26 C 3.299679 2.514486 1.523586 2.534744 2.994860 27 C 3.723696 3.582587 2.532686 3.619729 3.661341 28 C 4.385126 4.722755 3.806953 4.766763 4.653964 29 C 4.687405 5.081901 4.350867 5.121835 5.093163 30 C 4.351847 4.392866 3.848358 4.420317 4.634278 31 C 3.660865 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211568 6.628143 7.627443 33 H 1.081163 2.855968 3.585258 4.860601 5.904206 34 H 4.396465 2.661603 1.921875 2.470294 3.062317 35 H 4.899381 2.735876 2.167493 1.093495 2.153894 36 H 8.125442 5.740515 5.870936 4.948540 5.668882 37 H 8.624955 6.561786 6.816869 6.309135 7.040351 38 H 10.098274 8.346832 8.551343 8.271066 8.857044 39 H 8.614494 7.279926 6.928139 7.069157 7.210623 40 H 6.836648 5.136324 4.614080 4.607216 4.787248 41 H 4.017973 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172668 6.057266 43 H 4.997299 5.073673 4.697669 5.095515 5.347456 44 H 2.719166 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732478 4.175698 46 H 6.068393 4.220115 2.782951 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749268 10.281206 6.755867 27 C 4.868284 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522813 7.897536 11.846701 8.739651 29 C 6.573671 8.983914 8.545678 12.898015 9.538873 30 C 5.869155 8.214590 7.958939 12.719735 9.088215 31 C 4.527862 6.852909 6.606900 11.480082 7.760468 32 H 6.767800 7.946068 7.060191 8.903345 7.156337 33 H 5.721308 7.616517 7.214024 11.287451 8.078931 34 H 2.423583 4.171090 3.155874 7.093497 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699572 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862968 5.066167 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033555 2.685834 4.591098 2.151776 41 H 4.885065 7.125892 6.264944 9.746824 6.893309 42 H 7.638031 10.050810 9.622253 13.915461 10.609269 43 H 6.515006 8.776601 8.662072 13.615032 9.866120 44 H 3.376881 5.133307 5.001522 9.872632 6.121885 45 H 2.554097 3.920871 3.531988 8.118975 4.475607 46 H 2.763860 4.791781 4.182563 8.565557 5.078195 47 H 2.689353 4.480411 4.393029 9.430155 5.579013 48 H 3.434340 5.703708 5.399249 10.233836 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030053 9.070263 9.022089 7.912755 6.702732 27 C 8.693425 9.600045 9.352072 8.129134 7.045212 28 C 10.076186 10.982957 10.710593 9.465832 8.406501 29 C 10.839128 11.845548 11.699428 10.509325 9.368645 30 C 10.323081 11.429518 11.446312 10.350878 9.121092 31 C 8.969716 10.100057 10.178344 9.135327 7.873675 32 H 7.939390 8.388143 8.110551 7.338993 6.830669 33 H 9.098633 10.063151 10.119278 9.214193 8.156420 34 H 5.101222 5.995527 5.840263 4.722349 3.528232 35 H 6.800795 8.069983 8.397441 7.540842 6.166305 36 H 2.928295 4.248914 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244298 9.036264 8.657041 7.382035 6.399439 42 H 11.916421 12.911792 12.736759 11.526080 10.407397 43 H 11.054630 12.213269 12.313022 11.263443 10.001019 44 H 7.088710 8.245802 8.555174 7.777028 6.541174 45 H 5.419254 6.517967 6.812329 6.091332 4.901675 46 H 6.433284 7.420267 7.299571 6.144502 4.914665 47 H 6.774054 7.930385 8.086410 7.124043 5.812605 48 H 7.826013 8.928278 8.927707 7.816111 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617320 5.600742 6.418598 7.181788 7.195465 33 H 3.147774 3.670816 4.079414 4.070083 3.593726 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762219 4.039766 4.996863 5.053542 4.100476 36 H 7.294823 8.306287 9.593963 10.024511 9.210502 37 H 8.335485 9.140092 10.509883 11.159205 10.518704 38 H 10.049679 10.625029 12.010151 12.843363 12.381227 39 H 8.134258 8.165534 9.447843 10.583804 10.567417 40 H 5.881481 6.107352 7.446181 8.457394 8.301859 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741539 3.991173 4.929690 4.985965 4.051048 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321366 3.651477 4.732556 5.438114 5.221125 47 H 4.004045 4.723084 5.635245 5.956358 5.402242 48 H 2.662850 3.187454 3.923817 4.232236 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462597 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431180 5.025309 4.971953 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850808 8.751234 8.539585 5.213681 5.205115 37 H 9.141921 8.402567 9.278395 5.631278 6.814871 38 H 11.035703 9.148369 10.905999 7.020165 8.938935 39 H 9.429364 7.385215 9.487196 5.010274 8.078598 40 H 7.113857 6.458737 7.565458 2.740215 5.624267 41 H 3.368889 5.262733 4.234565 3.170632 4.520338 42 H 3.389604 7.961773 4.837060 6.929715 6.060441 43 H 2.135748 7.984900 4.096726 6.552637 4.572602 44 H 2.806355 5.153963 2.677129 3.641735 2.557117 45 H 4.104362 4.598880 3.786524 2.554966 3.024756 46 H 4.246112 7.405611 6.244738 2.639682 3.062176 47 H 4.424436 8.587073 6.821994 3.871225 2.512315 48 H 3.062601 7.870497 5.725139 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202912 8.801825 10.083015 7.316499 5.416439 42 H 11.087516 12.242336 13.914911 11.559042 9.475988 43 H 9.723338 11.167059 13.133748 11.532201 9.223522 44 H 6.023981 7.103743 9.055156 8.290402 6.096576 45 H 4.826023 5.525841 7.338669 6.660694 4.587112 46 H 5.803189 6.868342 8.444964 6.372314 4.036971 47 H 5.371115 6.958239 8.858573 7.544018 5.157544 48 H 6.700439 8.105760 9.917396 8.081601 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477404 5.985939 4.529314 0.000000 45 H 4.562606 7.194310 6.082745 1.772408 0.000000 46 H 3.490531 6.393291 6.056409 4.762143 4.403924 47 H 4.891527 6.870336 5.982149 4.904015 4.822613 48 H 3.550594 5.129145 4.542110 4.412099 4.736097 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614141260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000010 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1279 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000537 0.000000266 2 9 0.000000305 0.000001065 0.000000656 3 9 -0.000000340 0.000000491 -0.000000018 4 8 -0.000000096 -0.000000002 -0.000000114 5 7 0.000000591 -0.000000272 0.000000564 6 7 0.000000551 -0.000000513 0.000000171 7 7 0.000001075 -0.000000411 0.000000619 8 7 -0.000000152 0.000000031 -0.000000097 9 7 -0.000000379 -0.000002049 -0.000001043 10 6 0.000000805 -0.000000622 0.000000229 11 6 0.000000761 -0.000000073 0.000000600 12 6 0.000000491 0.000000247 0.000000372 13 6 0.000000053 0.000000329 0.000000243 14 6 -0.000000134 0.000000584 0.000000076 15 6 -0.000000536 0.000000787 -0.000000087 16 6 -0.000000049 0.000000389 0.000000139 17 6 -0.000000104 0.000000122 -0.000000008 18 6 -0.000000209 -0.000000045 -0.000000303 19 6 -0.000000740 -0.000001507 -0.000001260 20 6 -0.000000198 -0.000000552 -0.000000367 21 6 -0.000000108 -0.000000753 -0.000000226 22 6 0.000000074 -0.000001209 -0.000000601 23 6 -0.000000212 -0.000001376 -0.000000620 24 6 -0.000000476 -0.000001135 -0.000000526 25 6 -0.000000280 -0.000000788 -0.000000596 26 6 -0.000000025 0.000000560 0.000000282 27 6 -0.000000040 0.000000383 -0.000000018 28 6 -0.000000194 0.000000697 0.000000041 29 6 -0.000000019 0.000000966 0.000000424 30 6 0.000000211 0.000001113 0.000000505 31 6 0.000000090 0.000000978 0.000000359 32 1 0.000000873 -0.000001029 0.000000249 33 1 0.000000784 0.000000267 0.000000670 34 1 -0.000000162 -0.000000136 -0.000000122 35 1 -0.000000021 0.000000886 0.000000317 36 1 -0.000000023 0.000000100 -0.000000002 37 1 0.000000023 -0.000000569 -0.000000204 38 1 -0.000000097 -0.000001234 -0.000000582 39 1 -0.000000616 -0.000001250 -0.000000930 40 1 -0.000000486 -0.000000587 -0.000000578 41 1 -0.000000253 0.000000133 -0.000000102 42 1 -0.000000040 0.000001137 0.000000431 43 1 0.000000258 0.000001394 0.000000733 44 1 0.000000551 0.000000405 0.000000598 45 1 0.000000454 0.000000025 0.000000334 46 1 -0.000000658 0.000000534 -0.000000288 47 1 -0.000000666 0.000000969 -0.000000123 48 1 -0.000000554 0.000000981 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000051 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= 5.46D-12 DEPred=-1.20D-12 R=-4.56D+00 Trust test=-4.56D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.64751913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 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1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.754585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976517 6.695292 2 9 0 -1.994930 10.815078 2.800238 3 9 0 2.386813 9.360406 -0.036212 4 8 0 1.081044 8.426419 4.479420 5 7 0 1.111869 11.203938 5.090596 6 7 0 2.122278 10.931459 5.941117 7 7 0 2.691587 12.622659 4.553009 8 7 0 -0.489689 7.380877 6.490435 9 7 0 3.765496 4.212523 11.970519 10 6 0 3.042679 11.806997 5.579365 11 6 0 1.468318 12.209209 4.271966 12 6 0 -0.110361 10.433902 5.116131 13 6 0 -0.055276 9.193675 4.184158 14 6 0 -1.352881 8.342779 4.378973 15 6 0 -1.366047 7.118865 3.456099 16 6 0 -1.475987 7.894143 5.808415 17 6 0 -2.183970 7.277314 8.050454 18 6 0 -0.864680 7.031811 7.769164 19 6 0 2.980427 4.692586 11.260203 20 6 0 0.122896 6.437262 8.679392 21 6 0 -0.115377 6.360391 10.059259 22 6 0 0.815469 5.786778 10.908718 23 6 0 2.015193 5.282273 10.387346 24 6 0 2.268723 5.360300 9.011663 25 6 0 1.328097 5.933276 8.170918 26 6 0 0.068877 9.646686 2.734785 27 6 0 1.185273 9.289557 1.978179 28 6 0 1.299764 9.720095 0.665686 29 6 0 0.335901 10.505889 0.054373 30 6 0 -0.782584 10.869154 0.796879 31 6 0 -0.895172 10.438624 2.108439 32 1 0 3.999959 11.861909 6.080465 33 1 0 0.813915 12.605644 3.508089 34 1 0 0.898234 7.980055 5.329386 35 1 0 -2.211528 8.977201 4.142403 36 1 0 -2.733970 7.069934 8.957237 37 1 0 -1.029275 6.767078 10.479592 38 1 0 0.623750 5.734275 11.974966 39 1 0 3.197133 4.969691 8.608952 40 1 0 1.518969 5.987397 7.104991 41 1 0 1.958249 8.675592 2.423270 42 1 0 0.459442 10.823650 -0.974772 43 1 0 -1.569416 11.482018 0.371159 44 1 0 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6.333741 9.519743 4.973232 5.919602 18 C 2.540648 6.346715 8.770316 4.068560 5.337426 19 C 8.183196 11.567631 12.237234 7.970456 9.162601 20 C 3.979691 7.629870 9.467410 4.744951 6.048035 21 C 4.695275 8.721831 10.824952 6.069143 7.046538 22 C 6.069270 9.946336 11.620303 6.955150 7.955126 23 C 6.759253 10.210643 11.199099 6.757357 7.996104 24 C 6.292593 9.301351 9.893373 5.599365 7.131703 25 C 4.977815 7.982399 8.956734 4.461384 6.108602 26 C 5.260838 2.372493 3.623977 2.357390 3.010434 27 C 6.418395 3.621696 2.346591 2.648033 3.654776 28 C 7.588155 4.075574 1.343024 4.033113 4.670859 29 C 7.835313 3.614989 2.350868 4.945753 5.143242 30 C 6.922381 2.342254 3.607692 4.795954 4.705001 31 C 5.602078 1.352690 4.066142 3.684556 3.675212 32 H 7.998618 6.913352 6.802462 4.783932 3.123112 33 H 6.772256 3.405406 5.056446 4.298926 2.134920 34 H 4.097118 4.775388 5.736800 0.977293 3.239766 35 H 2.843513 2.286069 6.225144 3.355290 4.111252 36 H 2.447740 7.244372 10.599567 6.036988 6.843346 37 H 4.419134 8.734488 11.356811 6.573349 7.301473 38 H 6.765952 10.809611 12.669871 7.977466 8.806250 39 H 7.118199 9.739981 9.730050 5.786176 7.456071 40 H 4.921981 7.361038 7.945258 3.610294 5.606765 41 H 6.555324 4.510779 2.588763 2.249295 3.771408 42 H 8.869013 4.502745 2.595522 5.990102 6.112198 43 H 7.364064 2.554662 4.507654 5.765366 5.435044 44 H 4.146963 2.310668 6.149664 3.359328 2.072149 45 H 3.494204 3.840468 6.765644 2.719344 2.043445 46 H 4.204438 4.648768 5.471435 2.622215 5.176637 47 H 3.462222 4.386567 6.570007 3.939970 5.954552 48 H 4.608815 3.468110 4.877586 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441931 6.430429 0.000000 9 N 9.175944 11.265128 7.627344 0.000000 10 C 1.320821 1.357194 5.735695 9.952153 0.000000 11 C 2.201448 1.321481 5.662877 11.335419 2.085588 12 C 2.431634 3.599816 3.369504 10.035460 3.470106 13 C 3.293712 4.408995 2.965445 10.001879 4.286418 14 C 4.606331 5.891127 2.475607 10.044320 5.723870 15 C 5.734073 6.925269 3.169204 10.357360 6.776703 16 C 4.710669 6.426786 1.304369 8.888138 5.981741 17 C 6.028752 8.035912 2.305422 7.756030 7.344533 18 C 5.241271 7.365342 1.377538 6.858447 6.547142 19 C 8.243338 10.390184 6.482229 1.162473 9.104429 20 C 5.629697 7.866661 2.461139 5.389760 6.853419 21 C 6.546820 8.798513 3.730684 4.829848 7.727113 22 C 7.269976 9.520721 4.875020 3.508327 8.342992 23 C 7.189834 9.400971 5.085714 2.591208 8.169726 24 C 6.362979 8.532307 4.248312 3.508924 7.344356 25 C 5.530331 7.726332 2.867737 4.831032 6.645038 26 C 4.018415 4.363595 4.421628 11.335515 4.647803 27 C 4.390752 4.473065 5.177742 11.501334 4.770325 28 C 5.474861 5.047111 6.527004 12.814539 5.615795 29 C 6.166523 5.501609 7.202097 13.905506 6.288486 30 C 5.908070 5.408619 6.683596 13.778461 6.195511 31 C 4.902786 4.859092 5.358743 12.559728 5.424614 32 H 2.100200 2.150279 6.356466 9.657164 1.081898 33 H 3.230222 2.148907 6.155645 12.278804 3.145697 34 H 3.253196 5.037127 1.906143 8.155988 4.393929 35 H 5.082949 6.123601 3.320577 10.941040 6.138346 36 H 6.898659 8.925617 3.349417 7.712828 8.198747 37 H 6.918967 9.124529 4.072011 5.633688 8.123658 38 H 8.103310 10.334952 5.833620 3.490890 9.145102 39 H 6.619315 8.676069 4.888210 3.492344 7.480041 40 H 5.114912 7.205161 2.520748 5.645389 6.206203 41 H 4.182235 4.544548 4.920419 10.692758 4.576310 42 H 7.113801 6.226979 8.275437 14.906963 7.113142 43 H 6.704936 6.078247 7.445181 14.691903 6.964369 44 H 3.259529 3.955647 4.080136 10.965236 4.116267 45 H 2.520534 4.186045 2.760332 9.208992 3.749201 46 H 5.634717 6.959092 2.985604 9.629356 6.662565 47 H 6.634060 7.914749 3.468635 10.540017 7.738549 48 H 6.076982 6.932215 4.175839 11.318512 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552344 0.000000 14 C 4.787472 2.541663 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965563 2.519010 1.503241 2.479220 17 C 7.206925 4.782693 4.811655 3.912250 4.669283 18 C 6.669236 4.379703 4.263925 3.667474 4.342980 19 C 10.374080 8.959090 8.918840 8.913629 9.256495 20 C 7.385861 5.359512 5.276049 4.929759 5.473969 21 C 8.379112 6.405312 6.522877 6.142225 6.763223 22 C 9.258526 7.483782 7.588469 7.339786 7.878770 23 C 9.256316 7.670917 7.620069 7.537318 7.927676 24 C 8.367372 6.824708 6.587909 6.593407 6.867926 25 C 7.389778 5.626412 5.332746 5.231844 5.558197 26 C 3.299679 2.514487 1.523586 2.534743 2.994859 27 C 3.723700 3.582588 2.532686 3.619727 3.661336 28 C 4.385129 4.722757 3.806953 4.766762 4.653960 29 C 4.687404 5.081902 4.350868 5.121835 5.093162 30 C 4.351843 4.392866 3.848359 4.420318 4.634279 31 C 3.660862 3.108402 2.562017 3.123682 3.613683 32 H 3.130573 4.456891 5.211563 6.628140 7.627436 33 H 1.081163 2.855968 3.585261 4.860603 5.904208 34 H 4.396461 2.661598 1.921874 2.470297 3.062323 35 H 4.899380 2.735877 2.167493 1.093495 2.153895 36 H 8.125462 5.740531 5.870942 4.948540 5.668874 37 H 8.624928 6.561762 6.816857 6.309129 7.040357 38 H 10.098231 8.346798 8.551328 8.271062 8.857059 39 H 8.614457 7.279898 6.928132 7.069164 7.210650 40 H 6.836631 5.136310 4.614079 4.607225 4.787270 41 H 4.017979 3.823912 2.724595 3.859938 3.813277 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997293 5.073673 4.697670 5.095516 5.347459 44 H 2.719166 1.091206 2.188448 2.810281 4.221223 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068391 4.220114 2.782949 2.168384 1.092501 47 H 6.834459 4.707091 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025743 2.501359 3.715890 1.402396 22 C 5.975354 4.403182 3.772243 2.451089 2.423362 23 C 6.322722 5.203290 4.267251 1.428735 2.798552 24 C 5.541120 4.942200 3.762442 2.451182 2.423804 25 C 4.158041 3.762388 2.485247 3.716609 1.401805 26 C 3.860727 6.240640 5.749267 10.281195 6.755863 27 C 4.868284 7.230038 6.544862 10.512406 7.360061 28 C 6.122626 8.522815 7.897536 11.846698 8.739651 29 C 6.573671 8.983917 8.545678 12.898009 9.538871 30 C 5.869156 8.214594 7.958938 12.719724 9.088211 31 C 4.527864 6.852913 6.606898 11.480069 7.760463 32 H 6.767803 7.946090 7.060188 8.903276 7.156314 33 H 5.721310 7.616528 7.214017 11.287406 8.078912 34 H 2.423587 4.171095 3.155875 7.093488 3.768807 35 H 2.118874 4.261835 4.330350 9.796805 5.699570 36 H 3.489545 1.080631 2.215224 6.603768 2.939244 37 H 4.825943 2.737586 2.728296 4.581547 2.162636 38 H 6.862965 5.066168 4.646267 2.673935 3.406736 39 H 6.183323 5.881608 4.632052 2.674486 3.407295 40 H 3.779756 4.033552 2.685835 4.591098 2.151776 41 H 4.885063 7.125893 6.264943 9.746823 6.893309 42 H 7.638031 10.050812 9.622253 13.915456 10.609267 43 H 6.515008 8.776605 8.662071 13.615019 9.866116 44 H 3.376881 5.133316 5.001512 9.872591 6.121864 45 H 2.554101 3.920886 3.531979 8.118931 4.475583 46 H 2.763861 4.791776 4.182572 8.565588 5.078213 47 H 2.689352 4.480402 4.393036 9.430186 5.579031 48 H 3.434340 5.703704 5.399254 10.233859 6.521427 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410251 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070253 9.022081 7.912751 6.702730 27 C 8.693420 9.600039 9.352068 8.129134 7.045214 28 C 10.076182 10.982952 10.710591 9.465834 8.406504 29 C 10.839121 11.845540 11.699424 10.509326 9.368647 30 C 10.323071 11.429507 11.446303 10.350875 9.121092 31 C 8.969705 10.100044 10.178334 9.135322 7.873674 32 H 7.939363 8.388100 8.110495 7.338938 6.830632 33 H 9.098604 10.063114 10.119240 9.214163 8.156399 34 H 5.101218 5.995521 5.840256 4.722343 3.528228 35 H 6.800788 8.069977 8.397438 7.540843 6.166308 36 H 2.928298 4.248916 5.272143 5.287036 4.290766 37 H 1.085026 2.132655 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874295 3.410114 2.158095 1.084756 2.147945 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244295 9.036262 8.657041 7.382037 6.399441 42 H 11.916415 12.911785 12.736755 11.526082 10.407399 43 H 11.054618 12.213256 12.313012 11.263439 10.001018 44 H 7.088681 8.245767 8.555139 7.776999 6.541153 45 H 5.419224 6.517930 6.812290 6.091297 4.901648 46 H 6.433301 7.420290 7.299599 6.144532 4.914690 47 H 6.774071 7.930408 8.086438 7.124073 5.812630 48 H 7.826023 8.928292 8.927728 7.816135 6.534665 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617312 5.600733 6.418587 7.181775 7.195454 33 H 3.147779 3.670826 4.079424 4.070088 3.593726 34 H 3.193344 3.609401 4.993902 5.875527 5.631666 35 H 2.762218 4.039764 4.996861 5.053541 4.100476 36 H 7.294828 8.306290 9.593966 10.024514 9.210507 37 H 8.335474 9.140085 10.509875 11.159194 10.518689 38 H 10.049666 10.625022 12.010144 12.843352 12.381211 39 H 8.134256 8.165536 9.447848 10.583807 10.567417 40 H 5.881485 6.107357 7.446189 8.457401 8.301866 41 H 2.147043 1.082844 2.147951 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651471 4.732551 5.438112 5.221125 47 H 4.004044 4.723080 5.635241 5.956357 5.402244 48 H 2.662849 3.187449 3.923813 4.232235 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462588 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431181 5.025297 4.971952 0.000000 35 H 2.829410 7.117597 4.766682 3.474744 0.000000 36 H 7.850815 8.751265 8.539601 5.213687 5.205117 37 H 9.141906 8.402548 9.278365 5.631272 6.814861 38 H 11.035687 9.148324 10.905956 7.020157 8.938927 39 H 9.429362 7.385150 9.487166 5.010269 8.078602 40 H 7.113862 6.458703 7.565447 2.740214 5.624274 41 H 3.368889 5.262725 4.234577 3.170633 4.520335 42 H 3.389604 7.961759 4.837065 6.929717 6.060440 43 H 2.135748 7.984888 4.096722 6.552637 4.572604 44 H 2.806357 5.153964 2.677128 3.641731 2.557117 45 H 4.104363 4.598881 3.786523 2.554959 3.024759 46 H 4.246113 7.405601 6.244739 2.639689 3.062175 47 H 4.424438 8.587068 6.821995 3.871231 2.512316 48 H 3.062603 7.870488 5.725141 3.737177 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305487 0.000000 38 H 4.707967 2.456688 0.000000 39 H 6.301611 4.959074 4.305455 0.000000 40 H 4.763422 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801821 10.083012 7.316502 5.416444 42 H 11.087519 12.242325 13.914900 11.559047 9.475996 43 H 9.723344 11.167043 13.133731 11.532201 9.223529 44 H 6.023995 7.103713 9.055117 8.290375 6.096563 45 H 4.826043 5.525813 7.338630 6.660659 4.587092 46 H 5.803181 6.868354 8.444986 6.372348 4.036998 47 H 5.371102 6.958250 8.858595 7.544051 5.157570 48 H 6.700432 8.105764 9.917410 8.081628 5.697173 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985942 4.529315 0.000000 45 H 4.562607 7.194310 6.082746 1.772407 0.000000 46 H 3.490522 6.393289 6.056410 4.762142 4.403924 47 H 4.891520 6.870335 5.982153 4.904016 4.822616 48 H 3.550587 5.129143 4.542113 4.412100 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724288 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9620504044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000039 -0.000010 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2449 580. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000646 0.000000075 2 9 0.000000327 0.000001045 0.000000626 3 9 -0.000000259 0.000000505 -0.000000085 4 8 -0.000000163 -0.000000071 -0.000000035 5 7 0.000000760 0.000000189 0.000000162 6 7 0.000000758 -0.000000621 0.000000433 7 7 0.000000628 -0.000000425 0.000000380 8 7 -0.000000364 0.000000061 -0.000000184 9 7 -0.000000514 -0.000002012 -0.000001168 10 6 0.000000861 -0.000000771 0.000000514 11 6 0.000000778 0.000000009 0.000000483 12 6 0.000000251 0.000000026 0.000000445 13 6 -0.000000007 0.000000321 0.000000008 14 6 -0.000000133 0.000000704 0.000000187 15 6 -0.000000509 0.000000747 -0.000000125 16 6 -0.000000015 0.000000380 -0.000000114 17 6 0.000000014 0.000000166 0.000000077 18 6 -0.000000028 -0.000000278 0.000000086 19 6 -0.000000018 -0.000001925 -0.000000594 20 6 -0.000000245 -0.000000515 -0.000000346 21 6 -0.000000085 -0.000000694 -0.000000493 22 6 -0.000000438 -0.000000988 -0.000000519 23 6 -0.000000443 -0.000001252 -0.000000885 24 6 -0.000000416 -0.000001092 -0.000001005 25 6 -0.000000500 -0.000000679 -0.000000518 26 6 0.000000088 0.000000572 0.000000155 27 6 -0.000000325 0.000000507 0.000000202 28 6 -0.000000095 0.000000525 0.000000301 29 6 -0.000000027 0.000001022 0.000000249 30 6 0.000000033 0.000001151 0.000000549 31 6 0.000000320 0.000000750 0.000000679 32 1 0.000000897 -0.000000986 0.000000295 33 1 0.000000904 0.000000173 0.000000789 34 1 -0.000000115 -0.000000032 -0.000000238 35 1 -0.000000010 0.000000829 0.000000330 36 1 -0.000000042 0.000000110 0.000000068 37 1 0.000000053 -0.000000597 -0.000000180 38 1 -0.000000060 -0.000001283 -0.000000482 39 1 -0.000000531 -0.000001309 -0.000000919 40 1 -0.000000450 -0.000000598 -0.000000584 41 1 -0.000000246 0.000000199 -0.000000170 42 1 -0.000000037 0.000001157 0.000000364 43 1 0.000000224 0.000001407 0.000000694 44 1 0.000000627 0.000000457 0.000000547 45 1 0.000000453 0.000000007 0.000000362 46 1 -0.000000698 0.000000534 -0.000000304 47 1 -0.000000668 0.000000972 -0.000000116 48 1 -0.000000554 0.000000960 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000073 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.82D-11 DEPred=-9.75D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.04682673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.197778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964475 7.976567 6.695313 2 9 0 -1.994935 10.815058 2.800223 3 9 0 2.386828 9.360403 -0.036205 4 8 0 1.081053 8.426436 4.479430 5 7 0 1.111857 11.203964 5.090583 6 7 0 2.122266 10.931502 5.941110 7 7 0 2.691560 12.622699 4.552993 8 7 0 -0.489683 7.380880 6.490443 9 7 0 3.765472 4.212439 11.970500 10 6 0 3.042658 11.807048 5.579355 11 6 0 1.468297 12.209232 4.271948 12 6 0 -0.110367 10.433917 5.116123 13 6 0 -0.055272 9.193683 4.184160 14 6 0 -1.352871 8.342782 4.378980 15 6 0 -1.366030 7.118859 3.456116 16 6 0 -1.475976 7.894158 5.808425 17 6 0 -2.183954 7.277360 8.050475 18 6 0 -0.864670 7.031829 7.769176 19 6 0 2.980409 4.692521 11.260190 20 6 0 0.122899 6.437262 8.679399 21 6 0 -0.115373 6.360382 10.059265 22 6 0 0.815466 5.786747 10.908718 23 6 0 2.015184 5.282231 10.387339 24 6 0 2.268713 5.360268 9.011657 25 6 0 1.328093 5.933265 8.170919 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185283 9.289559 1.978184 28 6 0 1.299773 9.720087 0.665688 29 6 0 0.335904 10.505867 0.054365 30 6 0 -0.782586 10.869128 0.796866 31 6 0 -0.895173 10.438608 2.108429 32 1 0 3.999935 11.861975 6.080459 33 1 0 0.813892 12.605655 3.508065 34 1 0 0.898241 7.980071 5.329395 35 1 0 -2.211522 8.977196 4.142403 36 1 0 -2.733951 7.069997 8.957264 37 1 0 -1.029265 6.767074 10.479603 38 1 0 0.623747 5.734236 11.974965 39 1 0 3.197117 4.969650 8.608941 40 1 0 1.518965 5.987393 7.104992 41 1 0 1.958264 8.675605 2.423282 42 1 0 0.459445 10.823620 -0.974782 43 1 0 -1.569423 11.481981 0.371139 44 1 0 -0.941495 11.084452 4.839066 45 1 0 -0.251449 10.109607 6.148624 46 1 0 -0.485079 6.498890 3.638110 47 1 0 -2.260436 6.516992 3.635718 48 1 0 -1.365579 7.427189 2.407772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916173 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441298 3.879324 5.595375 2.844137 0.000000 6 N 5.930884 5.179776 6.186003 3.081556 1.348539 7 N 7.626716 5.320056 5.638809 4.495305 2.190268 8 N 2.553705 5.260902 7.402024 2.757638 4.374986 9 N 9.342829 12.683487 13.136330 9.004444 10.161513 10 C 7.211351 5.838232 6.160413 4.060328 2.081009 11 C 6.590722 4.012938 5.245923 3.808222 1.344537 12 C 4.083912 3.010026 5.825366 2.419677 1.444803 13 C 4.031219 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002810 5.874926 2.437432 3.842867 15 C 3.712557 3.806258 5.595067 2.957218 5.049701 16 C 1.734644 4.224956 7.157571 2.930519 4.262275 17 C 1.713058 6.333733 9.519743 4.973228 5.919590 18 C 2.540648 6.346717 8.770317 4.068561 5.337437 19 C 8.183197 11.567651 12.237238 7.970469 9.162664 20 C 3.979691 7.629878 9.467412 4.744956 6.048065 21 C 4.695276 8.721846 10.824955 6.069149 7.046573 22 C 6.069271 9.946354 11.620307 6.955159 7.955173 23 C 6.759253 10.210659 11.199102 6.757367 7.996158 24 C 6.292593 9.301362 9.893373 5.599375 7.131754 25 C 4.977814 7.982405 8.956734 4.461392 6.108641 26 C 5.260830 2.372492 3.623977 2.357390 3.010433 27 C 6.418391 3.621696 2.346591 2.648033 3.654774 28 C 7.588152 4.075574 1.343024 4.033113 4.670857 29 C 7.835307 3.614989 2.350868 4.945754 5.143241 30 C 6.922371 2.342254 3.607692 4.795954 4.705002 31 C 5.602067 1.352690 4.066142 3.684555 3.675212 32 H 7.998591 6.913353 6.802467 4.783942 3.123112 33 H 6.772226 3.405405 5.056445 4.298929 2.134920 34 H 4.097111 4.775387 5.736799 0.977293 3.239776 35 H 2.843509 2.286065 6.225146 3.355290 4.111251 36 H 2.447740 7.244362 10.599567 6.036983 6.843328 37 H 4.419136 8.734505 11.356816 6.573355 7.301502 38 H 6.765953 10.809632 12.669876 7.977475 8.806298 39 H 7.118198 9.739990 9.730048 5.786187 7.456127 40 H 4.921979 7.361037 7.945255 3.610301 5.606798 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595523 5.990102 6.112198 43 H 7.364053 2.554662 4.507654 5.765365 5.435045 44 H 4.146933 2.310669 6.149662 3.359328 2.072148 45 H 3.494172 3.840468 6.765642 2.719344 2.043445 46 H 4.204453 4.648766 5.471444 2.622218 5.176641 47 H 3.462246 4.386561 6.570013 3.939971 5.954553 48 H 4.608828 3.468107 4.877591 3.358016 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441954 6.430450 0.000000 9 N 9.176027 11.265220 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952250 0.000000 11 C 2.201448 1.321481 5.662896 11.335494 2.085588 12 C 2.431634 3.599816 3.369521 10.035507 3.470106 13 C 3.293715 4.408999 2.965453 10.001899 4.286422 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734077 6.925274 3.169192 10.357332 6.776709 16 C 4.710669 6.426785 1.304369 8.888139 5.981741 17 C 6.028739 8.035898 2.305422 7.756031 7.344520 18 C 5.241284 7.365354 1.377538 6.858448 6.547155 19 C 8.243415 10.390267 6.482230 1.162473 9.104518 20 C 5.629732 7.866695 2.461138 5.389761 6.853456 21 C 6.546859 8.798553 3.730686 4.829849 7.727155 22 C 7.270031 9.520778 4.875021 3.508328 8.343052 23 C 7.189901 9.401040 5.085714 2.591209 8.169801 24 C 6.363045 8.532373 4.248310 3.508925 7.344430 25 C 5.530382 7.726381 2.867734 4.831033 6.645093 26 C 4.018416 4.363598 4.421633 11.335531 4.647806 27 C 4.390752 4.473068 5.177745 11.501344 4.770328 28 C 5.474861 5.047115 6.527006 12.814548 5.615797 29 C 6.166524 5.501612 7.202099 13.905519 6.288489 30 C 5.908071 5.408622 6.683598 13.778478 6.195514 31 C 4.902787 4.859094 5.358746 12.559747 5.424616 32 H 2.100201 2.150279 6.356491 9.657275 1.081898 33 H 3.230222 2.148906 6.155660 12.278872 3.145697 34 H 3.253210 5.037141 1.906146 8.156001 4.393945 35 H 5.082949 6.123601 3.320579 10.941045 6.138346 36 H 6.898640 8.925596 3.349417 7.712829 8.198727 37 H 6.918998 9.124560 4.072016 5.633688 8.123689 38 H 8.103366 10.335011 5.833623 3.490891 9.145163 39 H 6.619389 8.676144 4.888206 3.492345 7.480124 40 H 5.114959 7.205204 2.520742 5.645390 6.206254 41 H 4.182234 4.544551 4.920422 10.692765 4.576313 42 H 7.113802 6.226983 8.275439 14.906974 7.113145 43 H 6.704937 6.078249 7.445183 14.691921 6.964372 44 H 3.259528 3.955645 4.080150 10.965284 4.116266 45 H 2.520534 4.186045 2.760353 9.209044 3.749201 46 H 5.634724 6.959101 2.985588 9.629319 6.662575 47 H 6.634064 7.914753 3.468620 10.539977 7.738554 48 H 6.076985 6.932220 4.175828 11.318484 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379720 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883102 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965560 2.519009 1.503240 2.479220 17 C 7.206911 4.782681 4.811650 3.912250 4.669288 18 C 6.669247 4.379711 4.263928 3.667474 4.342973 19 C 10.374149 8.959134 8.918858 8.913629 9.256469 20 C 7.385890 5.359534 5.276057 4.929758 5.473954 21 C 8.379148 6.405339 6.522889 6.142227 6.763210 22 C 9.258576 7.483817 7.588484 7.339788 7.878751 23 C 9.256373 7.670955 7.620084 7.537317 7.927652 24 C 8.367426 6.824743 6.587921 6.593403 6.867898 25 C 7.389817 5.626439 5.332755 5.231839 5.558174 26 C 3.299680 2.514486 1.523586 2.534743 2.994861 27 C 3.723700 3.582587 2.532686 3.619729 3.661341 28 C 4.385129 4.722756 3.806953 4.766763 4.653964 29 C 4.687405 5.081901 4.350867 5.121835 5.093163 30 C 4.351845 4.392866 3.848358 4.420316 4.634278 31 C 3.660863 3.108402 2.562016 3.123680 3.613682 32 H 3.130574 4.456891 5.211568 6.628144 7.627444 33 H 1.081163 2.855967 3.585261 4.860601 5.904209 34 H 4.396472 2.661603 1.921875 2.470294 3.062316 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125442 5.740515 5.870936 4.948540 5.668882 37 H 8.624958 6.561786 6.816869 6.309135 7.040350 38 H 10.098283 8.346834 8.551345 8.271066 8.857042 39 H 8.614516 7.279934 6.928144 7.069158 7.210618 40 H 6.836665 5.136331 4.614084 4.607216 4.787244 41 H 4.017979 3.823910 2.724596 3.859941 3.813284 42 H 5.519591 6.129900 5.434732 6.172667 6.057266 43 H 4.997295 5.073673 4.697669 5.095514 5.347456 44 H 2.719164 1.091206 2.188447 2.810279 4.221221 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068397 4.220115 2.782951 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749269 10.281209 6.755869 27 C 4.868284 7.230036 6.544864 10.512415 7.360064 28 C 6.122626 8.522813 7.897537 11.846706 8.739653 29 C 6.573670 8.983914 8.545679 12.898019 9.538875 30 C 5.869153 8.214589 7.958939 12.719739 9.088216 31 C 4.527861 6.852908 6.606900 11.480086 7.760469 32 H 6.767805 7.946077 7.060203 8.903377 7.156355 33 H 5.721306 7.616514 7.214026 11.287467 8.078938 34 H 2.423584 4.171091 3.155876 7.093500 3.768812 35 H 2.118874 4.261833 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862968 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779750 4.033554 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264946 9.746829 6.893312 42 H 7.638030 10.050810 9.622254 13.915465 10.609270 43 H 6.515005 8.776599 8.662072 13.615035 9.866121 44 H 3.376878 5.133303 5.001520 9.872636 6.121885 45 H 2.554098 3.920872 3.531989 8.118980 4.475610 46 H 2.763860 4.791780 4.182562 8.565552 5.078192 47 H 2.689353 4.480411 4.393027 9.430150 5.579011 48 H 3.434340 5.703708 5.399248 10.233833 6.521414 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030054 9.070265 9.022092 7.912759 6.702735 27 C 8.693427 9.600047 9.352075 8.129138 7.045216 28 C 10.076188 10.982959 10.710597 9.465837 8.406504 29 C 10.839129 11.845550 11.699432 10.509330 9.368648 30 C 10.323082 11.429520 11.446315 10.350882 9.121095 31 C 8.969716 10.100058 10.178347 9.135330 7.873678 32 H 7.939408 8.388166 8.110579 7.339022 6.830694 33 H 9.098637 10.063159 10.119291 9.214209 8.156432 34 H 5.101224 5.995529 5.840266 4.722353 3.528236 35 H 6.800795 8.069984 8.397442 7.540842 6.166306 36 H 2.928295 4.248914 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244300 9.036267 8.657046 7.382040 6.399444 42 H 11.916422 12.911794 12.736763 11.526085 10.407400 43 H 11.054630 12.213270 12.313025 11.263446 10.001021 44 H 7.088710 8.245803 8.555177 7.777032 6.541178 45 H 5.419255 6.517969 6.812334 6.091337 4.901680 46 H 6.433281 7.420264 7.299567 6.144497 4.914660 47 H 6.774052 7.930382 8.086405 7.124038 5.812600 48 H 7.826011 8.928275 8.927704 7.816108 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617316 5.600737 6.418591 7.181780 7.195458 33 H 3.147779 3.670826 4.079423 4.070089 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631664 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294823 8.306287 9.593963 10.024510 9.210500 37 H 8.335485 9.140093 10.509883 11.159205 10.518703 38 H 10.049681 10.625031 12.010153 12.843365 12.381228 39 H 8.134263 8.165540 9.447849 10.583809 10.567422 40 H 5.881485 6.107357 7.446186 8.457397 8.301863 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929692 4.985967 4.051049 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321367 3.651479 4.732558 5.438116 5.221126 47 H 4.004045 4.723084 5.635245 5.956358 5.402241 48 H 2.662850 3.187454 3.923817 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431179 5.025315 4.971959 0.000000 35 H 2.829408 7.117599 4.766679 3.474742 0.000000 36 H 7.850807 8.751245 8.539582 5.213683 5.205115 37 H 9.141920 8.402580 9.278394 5.631278 6.814872 38 H 11.035704 9.148390 10.906005 7.020166 8.938936 39 H 9.429369 7.385248 9.487216 5.010279 8.078599 40 H 7.113860 6.458761 7.565474 2.740221 5.624267 41 H 3.368889 5.262729 4.234576 3.170632 4.520338 42 H 3.389604 7.961764 4.837065 6.929715 6.060440 43 H 2.135748 7.984891 4.096724 6.552636 4.572601 44 H 2.806357 5.153963 2.677126 3.641735 2.557115 45 H 4.104363 4.598881 3.786523 2.554965 3.024758 46 H 4.246113 7.405614 6.244743 2.639681 3.062176 47 H 4.424435 8.587075 6.821994 3.871225 2.512315 48 H 3.062602 7.870496 5.725142 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801826 10.083018 7.316505 5.416445 42 H 11.087515 12.242335 13.914913 11.559047 9.475992 43 H 9.723336 11.167058 13.133749 11.532205 9.223525 44 H 6.023977 7.103740 9.055157 8.290409 6.096580 45 H 4.826023 5.525840 7.338671 6.660700 4.587118 46 H 5.803188 6.868340 8.444960 6.372308 4.036966 47 H 5.371115 6.958239 8.858570 7.544011 5.157538 48 H 6.700439 8.105759 9.917394 8.081596 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562605 7.194310 6.082746 1.772408 0.000000 46 H 3.490534 6.393293 6.056410 4.762142 4.403924 47 H 4.891528 6.870336 5.982148 4.904013 4.822614 48 H 3.550594 5.129145 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9610863426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000043 0.000011 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3142 761. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000109 0.000000545 0.000000289 2 9 0.000000299 0.000001072 0.000000639 3 9 -0.000000342 0.000000491 -0.000000015 4 8 -0.000000073 0.000000033 -0.000000131 5 7 0.000000552 -0.000000305 0.000000530 6 7 0.000000583 -0.000000451 0.000000185 7 7 0.000001050 -0.000000328 0.000000505 8 7 -0.000000035 -0.000000079 0.000000009 9 7 -0.000000455 -0.000001996 -0.000001117 10 6 0.000000772 -0.000000731 0.000000325 11 6 0.000000811 -0.000000123 0.000000677 12 6 0.000000505 0.000000244 0.000000330 13 6 0.000000093 0.000000365 0.000000249 14 6 -0.000000122 0.000000588 0.000000074 15 6 -0.000000547 0.000000796 -0.000000059 16 6 -0.000000238 0.000000344 0.000000186 17 6 -0.000000039 0.000000086 -0.000000069 18 6 -0.000000163 -0.000000015 -0.000000311 19 6 -0.000000331 -0.000001761 -0.000000887 20 6 -0.000000229 -0.000000524 -0.000000413 21 6 -0.000000116 -0.000000738 -0.000000386 22 6 -0.000000168 -0.000001109 -0.000000491 23 6 -0.000000377 -0.000001264 -0.000000777 24 6 -0.000000441 -0.000001126 -0.000000809 25 6 -0.000000419 -0.000000729 -0.000000571 26 6 -0.000000011 0.000000549 0.000000290 27 6 -0.000000011 0.000000365 -0.000000041 28 6 -0.000000208 0.000000721 0.000000018 29 6 0.000000006 0.000000958 0.000000431 30 6 0.000000205 0.000001110 0.000000518 31 6 0.000000021 0.000001029 0.000000318 32 1 0.000000889 -0.000001023 0.000000236 33 1 0.000000784 0.000000275 0.000000659 34 1 -0.000000152 -0.000000176 -0.000000074 35 1 -0.000000028 0.000000898 0.000000313 36 1 -0.000000032 0.000000129 -0.000000021 37 1 0.000000056 -0.000000581 -0.000000187 38 1 -0.000000054 -0.000001252 -0.000000528 39 1 -0.000000567 -0.000001267 -0.000000894 40 1 -0.000000461 -0.000000595 -0.000000547 41 1 -0.000000249 0.000000119 -0.000000099 42 1 -0.000000039 0.000001132 0.000000444 43 1 0.000000272 0.000001387 0.000000737 44 1 0.000000518 0.000000410 0.000000614 45 1 0.000000464 0.000000027 0.000000328 46 1 -0.000000644 0.000000540 -0.000000279 47 1 -0.000000665 0.000000968 -0.000000124 48 1 -0.000000555 0.000000993 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000051 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.82D-11 DEPred=-1.20D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.50595905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00001 -0.00001 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00001 -0.00001 -2.92468 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10846 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04393 D14 -1.56102 0.00000 0.00000 0.00000 0.00000 -1.56102 D15 2.57659 0.00000 0.00000 0.00000 0.00000 2.57659 D16 0.53645 0.00000 0.00000 0.00000 0.00000 0.53645 D17 1.54052 0.00000 0.00000 -0.00000 -0.00000 1.54051 D18 -0.60506 0.00000 0.00000 -0.00000 -0.00000 -0.60506 D19 -2.64520 -0.00000 0.00000 -0.00000 -0.00000 -2.64521 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D24 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 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0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.172153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976515 6.695290 2 9 0 -1.994929 10.815078 2.800239 3 9 0 2.386814 9.360407 -0.036212 4 8 0 1.081044 8.426418 4.479420 5 7 0 1.111869 11.203938 5.090596 6 7 0 2.122278 10.931458 5.941117 7 7 0 2.691585 12.622660 4.553010 8 7 0 -0.489689 7.380876 6.490435 9 7 0 3.765497 4.212524 11.970519 10 6 0 3.042678 11.806997 5.579365 11 6 0 1.468317 12.209208 4.271967 12 6 0 -0.110361 10.433900 5.116132 13 6 0 -0.055276 9.193674 4.184158 14 6 0 -1.352881 8.342779 4.378973 15 6 0 -1.366048 7.118865 3.456098 16 6 0 -1.475987 7.894142 5.808414 17 6 0 -2.183970 7.277312 8.050453 18 6 0 -0.864680 7.031810 7.769163 19 6 0 2.980427 4.692587 11.260203 20 6 0 0.122896 6.437262 8.679392 21 6 0 -0.115376 6.360395 10.059259 22 6 0 0.815471 5.786782 10.908719 23 6 0 2.015194 5.282274 10.387346 24 6 0 2.268722 5.360298 9.011662 25 6 0 1.328095 5.933273 8.170917 26 6 0 0.068877 9.646686 2.734785 27 6 0 1.185273 9.289557 1.978179 28 6 0 1.299764 9.720096 0.665687 29 6 0 0.335902 10.505891 0.054374 30 6 0 -0.782583 10.869155 0.796880 31 6 0 -0.895172 10.438624 2.108440 32 1 0 3.999959 11.861909 6.080465 33 1 0 0.813914 12.605644 3.508090 34 1 0 0.898234 7.980054 5.329385 35 1 0 -2.211528 8.977200 4.142403 36 1 0 -2.733970 7.069932 8.957236 37 1 0 -1.029272 6.767084 10.479592 38 1 0 0.623753 5.734282 11.974967 39 1 0 3.197131 4.969686 8.608951 40 1 0 1.518966 5.987392 7.104990 41 1 0 1.958249 8.675591 2.423270 42 1 0 0.459443 10.823652 -0.974771 43 1 0 -1.569416 11.482020 0.371160 44 1 0 -0.941485 11.084444 4.839082 45 1 0 -0.251443 10.109583 6.148630 46 1 0 -0.485099 6.498890 3.638083 47 1 0 -2.260456 6.517000 3.635696 48 1 0 -1.365598 7.427205 2.407756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916190 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634531 4.241104 4.792525 0.000000 5 N 5.441327 3.879323 5.595377 2.844135 0.000000 6 N 5.930913 5.179774 6.186004 3.081551 1.348539 7 N 7.626747 5.320054 5.638806 4.495298 2.190268 8 N 2.553706 5.260897 7.402022 2.757633 4.374967 9 N 9.342829 12.683464 13.136326 9.004430 10.161444 10 C 7.211381 5.838231 6.160410 4.060321 2.081009 11 C 6.590752 4.012937 5.245923 3.808218 1.344537 12 C 4.083940 3.010025 5.825368 2.419677 1.444803 13 C 4.031230 2.882089 4.878844 1.402528 2.494998 14 C 2.845484 3.002814 5.874924 2.437432 3.842867 15 C 3.712542 3.806262 5.595061 2.957218 5.049700 16 C 1.734644 4.224960 7.157571 2.930521 4.262278 17 C 1.713058 6.333741 9.519743 4.973233 5.919603 18 C 2.540648 6.346715 8.770317 4.068560 5.337426 19 C 8.183197 11.567630 12.237235 7.970456 9.162600 20 C 3.979691 7.629869 9.467410 4.744951 6.048035 21 C 4.695275 8.721829 10.824951 6.069141 7.046534 22 C 6.069271 9.946334 11.620302 6.955149 7.955123 23 C 6.759253 10.210641 11.199099 6.757356 7.996102 24 C 6.292593 9.301351 9.893374 5.599365 7.131703 25 C 4.977814 7.982399 8.956735 4.461385 6.108603 26 C 5.260838 2.372493 3.623977 2.357390 3.010433 27 C 6.418395 3.621696 2.346591 2.648033 3.654775 28 C 7.588155 4.075574 1.343024 4.033113 4.670858 29 C 7.835313 3.614989 2.350868 4.945753 5.143241 30 C 6.922381 2.342254 3.607692 4.795954 4.705000 31 C 5.602078 1.352690 4.066142 3.684556 3.675211 32 H 7.998620 6.913351 6.802461 4.783933 3.123112 33 H 6.772256 3.405404 5.056446 4.298927 2.134920 34 H 4.097119 4.775389 5.736800 0.977293 3.239766 35 H 2.843513 2.286070 6.225144 3.355290 4.111252 36 H 2.447740 7.244372 10.599567 6.036988 6.843346 37 H 4.419135 8.734485 11.356809 6.573347 7.301468 38 H 6.765952 10.809608 12.669869 7.977464 8.806245 39 H 7.118198 9.739982 9.730051 5.786177 7.456074 40 H 4.921980 7.361039 7.945260 3.610297 5.606769 41 H 6.555324 4.510779 2.588763 2.249295 3.771409 42 H 8.869013 4.502745 2.595522 5.990102 6.112197 43 H 7.364064 2.554662 4.507654 5.765366 5.435043 44 H 4.146963 2.310668 6.149664 3.359328 2.072149 45 H 3.494205 3.840468 6.765643 2.719344 2.043445 46 H 4.204438 4.648768 5.471435 2.622216 5.176637 47 H 3.462221 4.386567 6.570007 3.939971 5.954552 48 H 4.608814 3.468110 4.877586 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441932 6.430429 0.000000 9 N 9.175943 11.265128 7.627345 0.000000 10 C 1.320821 1.357194 5.735696 9.952152 0.000000 11 C 2.201448 1.321481 5.662878 11.335418 2.085588 12 C 2.431634 3.599816 3.369504 10.035458 3.470106 13 C 3.293713 4.408996 2.965445 10.001879 4.286418 14 C 4.606331 5.891127 2.475607 10.044320 5.723870 15 C 5.734074 6.925269 3.169204 10.357362 6.776703 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028753 8.035913 2.305422 7.756030 7.344534 18 C 5.241271 7.365342 1.377538 6.858448 6.547142 19 C 8.243337 10.390184 6.482229 1.162473 9.104429 20 C 5.629696 7.866660 2.461138 5.389761 6.853419 21 C 6.546816 8.798509 3.730683 4.829849 7.727110 22 C 7.269973 9.520718 4.875019 3.508328 8.342988 23 C 7.189833 9.400970 5.085714 2.591209 8.169725 24 C 6.362980 8.532309 4.248312 3.508925 7.344358 25 C 5.530334 7.726335 2.867737 4.831033 6.645041 26 C 4.018415 4.363594 4.421628 11.335515 4.647802 27 C 4.390751 4.473065 5.177742 11.501334 4.770325 28 C 5.474860 5.047111 6.527004 12.814539 5.615794 29 C 6.166522 5.501607 7.202097 13.905506 6.288485 30 C 5.908069 5.408617 6.683596 13.778461 6.195509 31 C 4.902786 4.859091 5.358743 12.559728 5.424613 32 H 2.100200 2.150279 6.356467 9.657163 1.081898 33 H 3.230222 2.148906 6.155644 12.278803 3.145697 34 H 3.253196 5.037127 1.906143 8.155988 4.393930 35 H 5.082949 6.123601 3.320577 10.941040 6.138346 36 H 6.898660 8.925618 3.349417 7.712829 8.198748 37 H 6.918962 9.124523 4.072010 5.633689 8.123652 38 H 8.103305 10.334947 5.833620 3.490891 9.145096 39 H 6.619318 8.676073 4.888210 3.492345 7.480045 40 H 5.114917 7.205166 2.520749 5.645390 6.206209 41 H 4.182235 4.544549 4.920419 10.692758 4.576311 42 H 7.113800 6.226977 8.275437 14.906963 7.113140 43 H 6.704934 6.078245 7.445181 14.691902 6.964368 44 H 3.259529 3.955647 4.080135 10.965234 4.116267 45 H 2.520534 4.186045 2.760332 9.208990 3.749201 46 H 5.634718 6.959093 2.985604 9.629358 6.662566 47 H 6.634061 7.914749 3.468635 10.540019 7.738549 48 H 6.076982 6.932215 4.175839 11.318514 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552344 0.000000 14 C 4.787472 2.541663 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965563 2.519010 1.503241 2.479220 17 C 7.206925 4.782692 4.811655 3.912250 4.669283 18 C 6.669236 4.379702 4.263925 3.667475 4.342981 19 C 10.374079 8.959088 8.918839 8.913630 9.256497 20 C 7.385860 5.359511 5.276048 4.929758 5.473969 21 C 8.379108 6.405309 6.522875 6.142224 6.763224 22 C 9.258523 7.483778 7.588467 7.339786 7.878771 23 C 9.256314 7.670915 7.620068 7.537318 7.927677 24 C 8.367373 6.824708 6.587908 6.593407 6.867926 25 C 7.389779 5.626412 5.332746 5.231844 5.558197 26 C 3.299679 2.514486 1.523586 2.534743 2.994859 27 C 3.723700 3.582588 2.532686 3.619727 3.661336 28 C 4.385128 4.722757 3.806953 4.766762 4.653960 29 C 4.687403 5.081901 4.350868 5.121835 5.093162 30 C 4.351842 4.392865 3.848359 4.420318 4.634279 31 C 3.660860 3.108402 2.562017 3.123682 3.613683 32 H 3.130573 4.456891 5.211563 6.628141 7.627437 33 H 1.081163 2.855967 3.585261 4.860602 5.904208 34 H 4.396461 2.661597 1.921874 2.470298 3.062324 35 H 4.899380 2.735877 2.167493 1.093495 2.153895 36 H 8.125462 5.740531 5.870942 4.948540 5.668874 37 H 8.624922 6.561757 6.816854 6.309128 7.040358 38 H 10.098226 8.346793 8.551326 8.271062 8.857060 39 H 8.614460 7.279899 6.928133 7.069164 7.210650 40 H 6.836636 5.136312 4.614081 4.607225 4.787270 41 H 4.017980 3.823912 2.724595 3.859938 3.813277 42 H 5.519588 6.129900 5.434732 6.172667 6.057265 43 H 4.997291 5.073672 4.697670 5.095516 5.347459 44 H 2.719165 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732481 4.175699 46 H 6.068392 4.220114 2.782949 2.168384 1.092501 47 H 6.834459 4.707091 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719463 3.025743 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541120 4.942200 3.762441 2.451183 2.423804 25 C 4.158041 3.762387 2.485247 3.716610 1.401804 26 C 3.860727 6.240639 5.749266 10.281195 6.755862 27 C 4.868284 7.230038 6.544862 10.512406 7.360060 28 C 6.122626 8.522815 7.897536 11.846698 8.739651 29 C 6.573671 8.983917 8.545678 12.898009 9.538871 30 C 5.869156 8.214594 7.958938 12.719724 9.088211 31 C 4.527864 6.852913 6.606898 11.480069 7.760463 32 H 6.767805 7.946091 7.060189 8.903275 7.156315 33 H 5.721310 7.616527 7.214017 11.287404 8.078911 34 H 2.423587 4.171096 3.155875 7.093488 3.768806 35 H 2.118874 4.261834 4.330350 9.796805 5.699569 36 H 3.489545 1.080631 2.215224 6.603769 2.939243 37 H 4.825943 2.737586 2.728296 4.581548 2.162636 38 H 6.862964 5.066168 4.646267 2.673935 3.406736 39 H 6.183323 5.881608 4.632052 2.674487 3.407296 40 H 3.779756 4.033551 2.685834 4.591099 2.151776 41 H 4.885063 7.125893 6.264944 9.746823 6.893309 42 H 7.638031 10.050812 9.622253 13.915456 10.609267 43 H 6.515008 8.776605 8.662071 13.615019 9.866115 44 H 3.376881 5.133315 5.001511 9.872590 6.121862 45 H 2.554102 3.920886 3.531978 8.118929 4.475581 46 H 2.763861 4.791776 4.182572 8.565590 5.078214 47 H 2.689352 4.480402 4.393037 9.430188 5.579032 48 H 3.434340 5.703704 5.399254 10.233860 6.521428 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030042 9.070251 9.022080 7.912751 6.702731 27 C 8.693419 9.600038 9.352068 8.129134 7.045214 28 C 10.076180 10.982951 10.710591 9.465834 8.406504 29 C 10.839120 11.845538 11.699423 10.509326 9.368648 30 C 10.323069 11.429505 11.446302 10.350875 9.121092 31 C 8.969703 10.100042 10.178333 9.135322 7.873674 32 H 7.939360 8.388097 8.110494 7.338941 6.830635 33 H 9.098600 10.063110 10.119238 9.214164 8.156400 34 H 5.101216 5.995520 5.840255 4.722343 3.528229 35 H 6.800787 8.069976 8.397438 7.540843 6.166307 36 H 2.928299 4.248916 5.272143 5.287035 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244294 9.036260 8.657040 7.382037 6.399442 42 H 11.916413 12.911783 12.736755 11.526082 10.407400 43 H 11.054616 12.213254 12.313012 11.263439 10.001019 44 H 7.088677 8.245763 8.555136 7.776998 6.541153 45 H 5.419220 6.517926 6.812288 6.091297 4.901648 46 H 6.433303 7.420292 7.299601 6.144532 4.914691 47 H 6.774072 7.930410 8.086439 7.124074 5.812630 48 H 7.826023 8.928293 8.927729 7.816135 6.534665 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617311 5.600732 6.418585 7.181773 7.195453 33 H 3.147778 3.670827 4.079423 4.070087 3.593724 34 H 3.193344 3.609401 4.993902 5.875527 5.631666 35 H 2.762218 4.039764 4.996861 5.053541 4.100476 36 H 7.294828 8.306289 9.593966 10.024514 9.210506 37 H 8.335471 9.140083 10.509873 11.159192 10.518687 38 H 10.049664 10.625020 12.010142 12.843350 12.381209 39 H 8.134257 8.165537 9.447849 10.583808 10.567418 40 H 5.881486 6.107359 7.446190 8.457403 8.301867 41 H 2.147043 1.082844 2.147951 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651472 4.732551 5.438113 5.221125 47 H 4.004044 4.723080 5.635241 5.956357 5.402244 48 H 2.662849 3.187449 3.923813 4.232235 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431181 5.025298 4.971952 0.000000 35 H 2.829410 7.117598 4.766681 3.474744 0.000000 36 H 7.850814 8.751266 8.539601 5.213687 5.205117 37 H 9.141903 8.402543 9.278359 5.631270 6.814860 38 H 11.035684 9.148319 10.905951 7.020156 8.938926 39 H 9.429363 7.385156 9.487168 5.010269 8.078602 40 H 7.113863 6.458710 7.565451 2.740216 5.624274 41 H 3.368889 5.262725 4.234578 3.170633 4.520335 42 H 3.389604 7.961757 4.837064 6.929717 6.060441 43 H 2.135748 7.984886 4.096720 6.552638 4.572604 44 H 2.806357 5.153964 2.677127 3.641730 2.557117 45 H 4.104363 4.598882 3.786523 2.554958 3.024759 46 H 4.246113 7.405603 6.244740 2.639690 3.062175 47 H 4.424438 8.587069 6.821995 3.871232 2.512316 48 H 3.062603 7.870489 5.725140 3.737178 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305489 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301611 4.959074 4.305455 0.000000 40 H 4.763421 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801819 10.083010 7.316503 5.416446 42 H 11.087519 12.242322 13.914898 11.559048 9.475998 43 H 9.723344 11.167040 13.133728 11.532201 9.223530 44 H 6.023994 7.103707 9.055112 8.290376 6.096565 45 H 4.826043 5.525808 7.338626 6.660660 4.587094 46 H 5.803181 6.868355 8.444988 6.372348 4.036998 47 H 5.371103 6.958252 8.858598 7.544051 5.157569 48 H 6.700432 8.105765 9.917411 8.081629 5.697173 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490523 6.393289 6.056411 4.762142 4.403924 47 H 4.891520 6.870336 5.982153 4.904016 4.822616 48 H 3.550587 5.129144 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724288 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9620649739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000048 -0.000011 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2068 699. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000018 0.000000620 0.000000150 2 9 0.000000314 0.000001042 0.000000642 3 9 -0.000000283 0.000000505 -0.000000059 4 8 -0.000000157 -0.000000065 -0.000000045 5 7 0.000000680 0.000000048 0.000000285 6 7 0.000000713 -0.000000583 0.000000342 7 7 0.000000785 -0.000000447 0.000000503 8 7 -0.000000332 0.000000106 -0.000000225 9 7 -0.000000474 -0.000002039 -0.000001126 10 6 0.000000835 -0.000000695 0.000000403 11 6 0.000000810 -0.000000012 0.000000512 12 6 0.000000336 0.000000089 0.000000447 13 6 0.000000002 0.000000301 0.000000101 14 6 -0.000000150 0.000000633 0.000000146 15 6 -0.000000511 0.000000755 -0.000000141 16 6 0.000000067 0.000000406 -0.000000042 17 6 -0.000000058 0.000000188 0.000000116 18 6 -0.000000144 -0.000000221 -0.000000086 19 6 -0.000000343 -0.000001721 -0.000000896 20 6 -0.000000191 -0.000000548 -0.000000309 21 6 -0.000000061 -0.000000722 -0.000000372 22 6 -0.000000225 -0.000001083 -0.000000557 23 6 -0.000000361 -0.000001309 -0.000000782 24 6 -0.000000425 -0.000001112 -0.000000786 25 6 -0.000000394 -0.000000724 -0.000000533 26 6 0.000000039 0.000000569 0.000000191 27 6 -0.000000241 0.000000483 0.000000139 28 6 -0.000000118 0.000000572 0.000000220 29 6 -0.000000043 0.000001002 0.000000303 30 6 0.000000092 0.000001134 0.000000529 31 6 0.000000280 0.000000810 0.000000591 32 1 0.000000863 -0.000000993 0.000000285 33 1 0.000000841 0.000000210 0.000000726 34 1 -0.000000152 -0.000000034 -0.000000239 35 1 -0.000000009 0.000000845 0.000000325 36 1 -0.000000037 0.000000104 0.000000046 37 1 0.000000031 -0.000000589 -0.000000185 38 1 -0.000000072 -0.000001274 -0.000000532 39 1 -0.000000570 -0.000001293 -0.000000919 40 1 -0.000000462 -0.000000598 -0.000000582 41 1 -0.000000240 0.000000187 -0.000000148 42 1 -0.000000039 0.000001151 0.000000382 43 1 0.000000229 0.000001399 0.000000703 44 1 0.000000621 0.000000447 0.000000556 45 1 0.000000442 0.000000004 0.000000359 46 1 -0.000000690 0.000000529 -0.000000303 47 1 -0.000000664 0.000000971 -0.000000119 48 1 -0.000000554 0.000000956 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000047 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -2.73D-11 DEPred=-1.17D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.80262300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.501957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964476 7.976562 6.695310 2 9 0 -1.994934 10.815060 2.800225 3 9 0 2.386827 9.360404 -0.036206 4 8 0 1.081052 8.426434 4.479429 5 7 0 1.111858 11.203962 5.090584 6 7 0 2.122268 10.931498 5.941109 7 7 0 2.691560 12.622698 4.552994 8 7 0 -0.489683 7.380880 6.490442 9 7 0 3.765473 4.212445 11.970503 10 6 0 3.042660 11.807045 5.579354 11 6 0 1.468297 12.209232 4.271950 12 6 0 -0.110366 10.433915 5.116124 13 6 0 -0.055271 9.193682 4.184159 14 6 0 -1.352872 8.342781 4.378979 15 6 0 -1.366031 7.118860 3.456115 16 6 0 -1.475977 7.894157 5.808424 17 6 0 -2.183955 7.277355 8.050473 18 6 0 -0.864671 7.031827 7.769175 19 6 0 2.980410 4.692526 11.260192 20 6 0 0.122899 6.437261 8.679399 21 6 0 -0.115373 6.360384 10.059265 22 6 0 0.815467 5.786752 10.908719 23 6 0 2.015184 5.282234 10.387341 24 6 0 2.268713 5.360269 9.011658 25 6 0 1.328092 5.933264 8.170919 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185282 9.289559 1.978183 28 6 0 1.299772 9.720088 0.665687 29 6 0 0.335904 10.505870 0.054366 30 6 0 -0.782585 10.869130 0.796867 31 6 0 -0.895172 10.438609 2.108430 32 1 0 3.999938 11.861971 6.080456 33 1 0 0.813891 12.605657 3.508070 34 1 0 0.898241 7.980070 5.329394 35 1 0 -2.211522 8.977196 4.142403 36 1 0 -2.733953 7.069990 8.957261 37 1 0 -1.029265 6.767077 10.479603 38 1 0 0.623748 5.734242 11.974966 39 1 0 3.197117 4.969650 8.608943 40 1 0 1.518964 5.987390 7.104992 41 1 0 1.958263 8.675604 2.423280 42 1 0 0.459444 10.823623 -0.974781 43 1 0 -1.569422 11.481985 0.371141 44 1 0 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6.333734 9.519743 4.973229 5.919592 18 C 2.540648 6.346716 8.770318 4.068562 5.337436 19 C 8.183197 11.567649 12.237239 7.970469 9.162660 20 C 3.979691 7.629877 9.467412 4.744956 6.048063 21 C 4.695275 8.721843 10.824955 6.069149 7.046569 22 C 6.069271 9.946352 11.620307 6.955158 7.955169 23 C 6.759253 10.210658 11.199103 6.757367 7.996155 24 C 6.292593 9.301362 9.893375 5.599375 7.131752 25 C 4.977814 7.982405 8.956735 4.461393 6.108640 26 C 5.260831 2.372492 3.623977 2.357390 3.010433 27 C 6.418391 3.621696 2.346591 2.648033 3.654774 28 C 7.588152 4.075574 1.343024 4.033114 4.670857 29 C 7.835308 3.614989 2.350868 4.945754 5.143241 30 C 6.922372 2.342254 3.607692 4.795954 4.705001 31 C 5.602068 1.352690 4.066142 3.684555 3.675211 32 H 7.998595 6.913352 6.802464 4.783941 3.123112 33 H 6.772228 3.405404 5.056450 4.298932 2.134920 34 H 4.097111 4.775387 5.736799 0.977293 3.239775 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447740 7.244363 10.599567 6.036984 6.843330 37 H 4.419136 8.734502 11.356815 6.573354 7.301498 38 H 6.765953 10.809629 12.669876 7.977475 8.806294 39 H 7.118198 9.739991 9.730051 5.786188 7.456125 40 H 4.921979 7.361039 7.945257 3.610302 5.606799 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869007 4.502745 2.595523 5.990102 6.112197 43 H 7.364054 2.554662 4.507654 5.765366 5.435044 44 H 4.146935 2.310669 6.149663 3.359328 2.072148 45 H 3.494176 3.840468 6.765642 2.719343 2.043445 46 H 4.204451 4.648767 5.471443 2.622217 5.176641 47 H 3.462244 4.386562 6.570012 3.939971 5.954553 48 H 4.608826 3.468108 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441953 6.430449 0.000000 9 N 9.176022 11.265216 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952246 0.000000 11 C 2.201448 1.321481 5.662895 11.335490 2.085588 12 C 2.431634 3.599816 3.369519 10.035503 3.470106 13 C 3.293714 4.408999 2.965452 10.001898 4.286421 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734077 6.925274 3.169193 10.357335 6.776708 16 C 4.710670 6.426785 1.304369 8.888139 5.981742 17 C 6.028742 8.035901 2.305422 7.756030 7.344523 18 C 5.241285 7.365354 1.377538 6.858448 6.547156 19 C 8.243411 10.390263 6.482230 1.162473 9.104514 20 C 5.629731 7.866694 2.461138 5.389761 6.853456 21 C 6.546857 8.798550 3.730686 4.829849 7.727153 22 C 7.270027 9.520774 4.875021 3.508328 8.343048 23 C 7.189898 9.401037 5.085714 2.591209 8.169798 24 C 6.363042 8.532372 4.248311 3.508925 7.344428 25 C 5.530381 7.726381 2.867734 4.831033 6.645092 26 C 4.018415 4.363598 4.421632 11.335530 4.647805 27 C 4.390750 4.473069 5.177745 11.501345 4.770327 28 C 5.474859 5.047115 6.527006 12.814549 5.615796 29 C 6.166522 5.501611 7.202099 13.905519 6.288487 30 C 5.908070 5.408620 6.683598 13.778477 6.195511 31 C 4.902786 4.859093 5.358746 12.559746 5.424615 32 H 2.100201 2.150279 6.356490 9.657271 1.081898 33 H 3.230222 2.148906 6.155659 12.278868 3.145697 34 H 3.253209 5.037141 1.906146 8.156001 4.393945 35 H 5.082949 6.123601 3.320579 10.941045 6.138346 36 H 6.898645 8.925599 3.349417 7.712829 8.198731 37 H 6.918995 9.124556 4.072015 5.633688 8.123686 38 H 8.103362 10.335006 5.833622 3.490891 9.145158 39 H 6.619386 8.676143 4.888207 3.492345 7.480123 40 H 5.114959 7.205206 2.520743 5.645390 6.206255 41 H 4.182233 4.544553 4.920422 10.692766 4.576313 42 H 7.113800 6.226982 8.275439 14.906974 7.113143 43 H 6.704935 6.078247 7.445183 14.691920 6.964370 44 H 3.259529 3.955645 4.080148 10.965280 4.116266 45 H 2.520535 4.186045 2.760350 9.209039 3.749201 46 H 5.634723 6.959102 2.985589 9.629322 6.662574 47 H 6.634064 7.914753 3.468621 10.539981 7.738554 48 H 6.076984 6.932220 4.175829 11.318487 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379721 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503241 2.479220 17 C 7.206913 4.782682 4.811651 3.912250 4.669287 18 C 6.669246 4.379710 4.263928 3.667474 4.342974 19 C 10.374145 8.959130 8.918857 8.913629 9.256471 20 C 7.385889 5.359532 5.276057 4.929758 5.473955 21 C 8.379144 6.405336 6.522887 6.142227 6.763211 22 C 9.258572 7.483813 7.588482 7.339788 7.878753 23 C 9.256370 7.670952 7.620083 7.537317 7.927654 24 C 8.367425 6.824741 6.587921 6.593403 6.867901 25 C 7.389817 5.626437 5.332755 5.231840 5.558176 26 C 3.299681 2.514486 1.523586 2.534743 2.994861 27 C 3.723703 3.582587 2.532686 3.619728 3.661341 28 C 4.385131 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848358 4.420316 4.634279 31 C 3.660862 3.108402 2.562016 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628144 7.627444 33 H 1.081163 2.855967 3.585263 4.860602 5.904210 34 H 4.396472 2.661602 1.921875 2.470294 3.062316 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125445 5.740517 5.870937 4.948540 5.668881 37 H 8.624953 6.561782 6.816867 6.309134 7.040351 38 H 10.098278 8.346830 8.551343 8.271066 8.857043 39 H 8.614516 7.279933 6.928145 7.069159 7.210621 40 H 6.836667 5.136331 4.614086 4.607217 4.787246 41 H 4.017982 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129900 5.434732 6.172667 6.057266 43 H 4.997293 5.073673 4.697669 5.095514 5.347457 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068398 4.220115 2.782951 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762388 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749269 10.281209 6.755868 27 C 4.868284 7.230036 6.544864 10.512416 7.360065 28 C 6.122626 8.522813 7.897537 11.846706 8.739654 29 C 6.573670 8.983914 8.545679 12.898020 9.538875 30 C 5.869154 8.214589 7.958939 12.719738 9.088216 31 C 4.527861 6.852908 6.606900 11.480085 7.760469 32 H 6.767806 7.946081 7.060204 8.903373 7.156355 33 H 5.721307 7.616515 7.214025 11.287464 8.078936 34 H 2.423584 4.171092 3.155876 7.093500 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825947 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033553 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264946 9.746830 6.893312 42 H 7.638030 10.050810 9.622254 13.915466 10.609271 43 H 6.515005 8.776599 8.662072 13.615034 9.866121 44 H 3.376877 5.133304 5.001519 9.872632 6.121882 45 H 2.554098 3.920873 3.531988 8.118975 4.475607 46 H 2.763860 4.791780 4.182562 8.565556 5.078194 47 H 2.689353 4.480410 4.393028 9.430153 5.579012 48 H 3.434340 5.703708 5.399248 10.233835 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030052 9.070264 9.022092 7.912759 6.702736 27 C 8.693426 9.600047 9.352076 8.129139 7.045218 28 C 10.076187 10.982959 10.710597 9.465838 8.406506 29 C 10.839128 11.845549 11.699432 10.509331 9.368649 30 C 10.323080 11.429518 11.446314 10.350882 9.121095 31 C 8.969715 10.100057 10.178346 9.135330 7.873678 32 H 7.939406 8.388163 8.110576 7.339020 6.830693 33 H 9.098633 10.063154 10.119288 9.214208 8.156432 34 H 5.101223 5.995529 5.840266 4.722353 3.528237 35 H 6.800794 8.069983 8.397442 7.540843 6.166306 36 H 2.928295 4.248914 5.272144 5.287038 4.290768 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244299 9.036267 8.657046 7.382042 6.399445 42 H 11.916421 12.911793 12.736763 11.526086 10.407401 43 H 11.054628 12.213269 12.313024 11.263446 10.001022 44 H 7.088705 8.245798 8.555173 7.777030 6.541176 45 H 5.419251 6.517964 6.812329 6.091334 4.901677 46 H 6.433283 7.420266 7.299570 6.144500 4.914662 47 H 6.774054 7.930385 8.086408 7.124041 5.812602 48 H 7.826012 8.928277 8.927706 7.816110 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617314 5.600735 6.418588 7.181777 7.195455 33 H 3.147781 3.670830 4.079427 4.070092 3.593728 34 H 3.193343 3.609400 4.993901 5.875526 5.631664 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024511 9.210501 37 H 8.335483 9.140091 10.509882 11.159203 10.518700 38 H 10.049679 10.625031 12.010152 12.843364 12.381226 39 H 8.134264 8.165542 9.447851 10.583811 10.567423 40 H 5.881487 6.107359 7.446188 8.457400 8.301865 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929692 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651479 4.732557 5.438116 5.221127 47 H 4.004045 4.723084 5.635244 5.956358 5.402242 48 H 2.662850 3.187453 3.923816 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462589 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431179 5.025314 4.971960 0.000000 35 H 2.829408 7.117599 4.766679 3.474742 0.000000 36 H 7.850808 8.751250 8.539583 5.213683 5.205115 37 H 9.141917 8.402578 9.278389 5.631277 6.814870 38 H 11.035702 9.148386 10.905999 7.020165 8.938935 39 H 9.429370 7.385246 9.487216 5.010280 8.078600 40 H 7.113862 6.458762 7.565476 2.740222 5.624269 41 H 3.368889 5.262728 4.234581 3.170633 4.520337 42 H 3.389604 7.961761 4.837068 6.929716 6.060440 43 H 2.135748 7.984889 4.096723 6.552636 4.572601 44 H 2.806357 5.153963 2.677125 3.641734 2.557115 45 H 4.104363 4.598882 3.786522 2.554963 3.024759 46 H 4.246114 7.405613 6.244745 2.639682 3.062176 47 H 4.424436 8.587074 6.821995 3.871225 2.512315 48 H 3.062602 7.870494 5.725143 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707964 2.456688 0.000000 39 H 6.301614 4.959075 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801825 10.083018 7.316507 5.416447 42 H 11.087516 12.242334 13.914911 11.559050 9.475994 43 H 9.723337 11.167055 13.133747 11.532207 9.223527 44 H 6.023978 7.103735 9.055151 8.290407 6.096580 45 H 4.826026 5.525836 7.338666 6.660698 4.587117 46 H 5.803187 6.868342 8.444963 6.372312 4.036968 47 H 5.371113 6.958240 8.858573 7.544014 5.157540 48 H 6.700438 8.105760 9.917396 8.081599 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393293 6.056411 4.762142 4.403924 47 H 4.891527 6.870335 5.982149 4.904013 4.822614 48 H 3.550593 5.129144 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9610884486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000043 0.000010 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3143 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000004 0.000000539 0.000000235 2 9 0.000000323 0.000001068 0.000000624 3 9 -0.000000316 0.000000490 -0.000000037 4 8 -0.000000085 0.000000035 -0.000000114 5 7 0.000000563 -0.000000230 0.000000479 6 7 0.000000603 -0.000000475 0.000000233 7 7 0.000000997 -0.000000383 0.000000524 8 7 -0.000000074 -0.000000031 -0.000000153 9 7 -0.000000393 -0.000002033 -0.000001062 10 6 0.000000812 -0.000000699 0.000000326 11 6 0.000000778 -0.000000099 0.000000625 12 6 0.000000491 0.000000221 0.000000336 13 6 0.000000054 0.000000371 0.000000173 14 6 -0.000000142 0.000000607 0.000000140 15 6 -0.000000546 0.000000804 -0.000000046 16 6 -0.000000309 0.000000354 0.000000101 17 6 -0.000000115 0.000000110 -0.000000081 18 6 -0.000000161 -0.000000054 -0.000000143 19 6 -0.000000630 -0.000001579 -0.000001157 20 6 -0.000000204 -0.000000533 -0.000000399 21 6 -0.000000114 -0.000000751 -0.000000282 22 6 0.000000010 -0.000001186 -0.000000574 23 6 -0.000000257 -0.000001339 -0.000000674 24 6 -0.000000465 -0.000001148 -0.000000591 25 6 -0.000000333 -0.000000769 -0.000000581 26 6 0.000000020 0.000000560 0.000000248 27 6 -0.000000093 0.000000386 0.000000029 28 6 -0.000000184 0.000000678 0.000000077 29 6 0.000000009 0.000000979 0.000000386 30 6 0.000000152 0.000001121 0.000000555 31 6 0.000000073 0.000000965 0.000000389 32 1 0.000000891 -0.000001026 0.000000247 33 1 0.000000807 0.000000257 0.000000685 34 1 -0.000000113 -0.000000181 -0.000000081 35 1 -0.000000007 0.000000872 0.000000322 36 1 -0.000000028 0.000000121 0.000000014 37 1 0.000000033 -0.000000565 -0.000000199 38 1 -0.000000082 -0.000001234 -0.000000565 39 1 -0.000000606 -0.000001246 -0.000000917 40 1 -0.000000473 -0.000000579 -0.000000590 41 1 -0.000000253 0.000000132 -0.000000114 42 1 -0.000000037 0.000001139 0.000000421 43 1 0.000000263 0.000001395 0.000000724 44 1 0.000000535 0.000000410 0.000000614 45 1 0.000000469 0.000000035 0.000000329 46 1 -0.000000654 0.000000539 -0.000000288 47 1 -0.000000659 0.000000966 -0.000000128 48 1 -0.000000554 0.000000988 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000045 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= 9.55D-12 DEPred=-9.50D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.55376855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 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0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-9.212169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976515 6.695290 2 9 0 -1.994929 10.815077 2.800239 3 9 0 2.386815 9.360408 -0.036211 4 8 0 1.081044 8.426417 4.479420 5 7 0 1.111869 11.203938 5.090596 6 7 0 2.122278 10.931459 5.941117 7 7 0 2.691584 12.622661 4.553010 8 7 0 -0.489689 7.380876 6.490435 9 7 0 3.765496 4.212523 11.970519 10 6 0 3.042678 11.806998 5.579365 11 6 0 1.468316 12.209209 4.271967 12 6 0 -0.110361 10.433900 5.116131 13 6 0 -0.055276 9.193674 4.184158 14 6 0 -1.352881 8.342778 4.378972 15 6 0 -1.366048 7.118865 3.456098 16 6 0 -1.475987 7.894142 5.808414 17 6 0 -2.183970 7.277313 8.050453 18 6 0 -0.864680 7.031810 7.769163 19 6 0 2.980427 4.692587 11.260203 20 6 0 0.122896 6.437262 8.679392 21 6 0 -0.115375 6.360396 10.059259 22 6 0 0.815471 5.786783 10.908719 23 6 0 2.015193 5.282273 10.387345 24 6 0 2.268721 5.360296 9.011662 25 6 0 1.328094 5.933272 8.170917 26 6 0 0.068878 9.646686 2.734785 27 6 0 1.185273 9.289557 1.978179 28 6 0 1.299765 9.720096 0.665687 29 6 0 0.335902 10.505891 0.054374 30 6 0 -0.782583 10.869155 0.796880 31 6 0 -0.895171 10.438624 2.108440 32 1 0 3.999958 11.861911 6.080465 33 1 0 0.813912 12.605644 3.508090 34 1 0 0.898234 7.980054 5.329386 35 1 0 -2.211528 8.977200 4.142403 36 1 0 -2.733970 7.069933 8.957237 37 1 0 -1.029270 6.767087 10.479593 38 1 0 0.623754 5.734284 11.974967 39 1 0 3.197129 4.969683 8.608951 40 1 0 1.518965 5.987389 7.104989 41 1 0 1.958250 8.675591 2.423270 42 1 0 0.459444 10.823652 -0.974771 43 1 0 -1.569415 11.482020 0.371160 44 1 0 -0.941485 11.084444 4.839082 45 1 0 -0.251443 10.109583 6.148630 46 1 0 -0.485099 6.498890 3.638083 47 1 0 -2.260456 6.517000 3.635696 48 1 0 -1.365598 7.427205 2.407756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916190 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634531 4.241103 4.792525 0.000000 5 N 5.441327 3.879322 5.595377 2.844135 0.000000 6 N 5.930913 5.179774 6.186003 3.081551 1.348539 7 N 7.626746 5.320054 5.638806 4.495299 2.190268 8 N 2.553705 5.260897 7.402022 2.757634 4.374967 9 N 9.342828 12.683464 13.136325 9.004429 10.161444 10 C 7.211380 5.838230 6.160410 4.060321 2.081009 11 C 6.590752 4.012936 5.245923 3.808219 1.344537 12 C 4.083939 3.010025 5.825368 2.419677 1.444803 13 C 4.031230 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002814 5.874925 2.437432 3.842868 15 C 3.712542 3.806262 5.595061 2.957218 5.049700 16 C 1.734644 4.224960 7.157571 2.930521 4.262278 17 C 1.713058 6.333740 9.519743 4.973233 5.919602 18 C 2.540648 6.346714 8.770317 4.068560 5.337426 19 C 8.183196 11.567629 12.237234 7.970456 9.162601 20 C 3.979691 7.629869 9.467410 4.744951 6.048035 21 C 4.695275 8.721828 10.824950 6.069141 7.046534 22 C 6.069271 9.946333 11.620302 6.955148 7.955122 23 C 6.759253 10.210641 11.199099 6.757356 7.996103 24 C 6.292593 9.301351 9.893374 5.599366 7.131705 25 C 4.977814 7.982399 8.956735 4.461386 6.108605 26 C 5.260838 2.372493 3.623977 2.357390 3.010433 27 C 6.418395 3.621696 2.346591 2.648033 3.654775 28 C 7.588155 4.075574 1.343024 4.033113 4.670858 29 C 7.835313 3.614989 2.350868 4.945753 5.143241 30 C 6.922380 2.342254 3.607692 4.795954 4.705000 31 C 5.602078 1.352690 4.066142 3.684556 3.675210 32 H 7.998620 6.913351 6.802461 4.783934 3.123112 33 H 6.772255 3.405404 5.056447 4.298927 2.134920 34 H 4.097119 4.775388 5.736800 0.977293 3.239766 35 H 2.843513 2.286069 6.225144 3.355290 4.111252 36 H 2.447741 7.244371 10.599567 6.036988 6.843346 37 H 4.419135 8.734484 11.356808 6.573347 7.301466 38 H 6.765953 10.809607 12.669868 7.977464 8.806244 39 H 7.118198 9.739982 9.730052 5.786178 7.456076 40 H 4.921980 7.361040 7.945260 3.610298 5.606771 41 H 6.555324 4.510779 2.588763 2.249295 3.771409 42 H 8.869012 4.502745 2.595523 5.990102 6.112197 43 H 7.364064 2.554662 4.507654 5.765366 5.435043 44 H 4.146962 2.310668 6.149664 3.359328 2.072149 45 H 3.494204 3.840468 6.765643 2.719344 2.043445 46 H 4.204438 4.648768 5.471436 2.622216 5.176638 47 H 3.462221 4.386566 6.570007 3.939971 5.954553 48 H 4.608814 3.468109 4.877586 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441932 6.430430 0.000000 9 N 9.175944 11.265129 7.627344 0.000000 10 C 1.320821 1.357194 5.735697 9.952153 0.000000 11 C 2.201448 1.321481 5.662878 11.335419 2.085588 12 C 2.431634 3.599816 3.369504 10.035458 3.470106 13 C 3.293713 4.408996 2.965445 10.001879 4.286418 14 C 4.606332 5.891127 2.475607 10.044320 5.723871 15 C 5.734074 6.925270 3.169204 10.357361 6.776704 16 C 4.710671 6.426787 1.304369 8.888138 5.981742 17 C 6.028753 8.035912 2.305422 7.756030 7.344534 18 C 5.241272 7.365342 1.377538 6.858447 6.547143 19 C 8.243338 10.390185 6.482229 1.162473 9.104430 20 C 5.629697 7.866661 2.461138 5.389760 6.853420 21 C 6.546816 8.798509 3.730683 4.829848 7.727109 22 C 7.269973 9.520717 4.875019 3.508327 8.342988 23 C 7.189834 9.400971 5.085714 2.591209 8.169727 24 C 6.362982 8.532311 4.248312 3.508925 7.344361 25 C 5.530335 7.726337 2.867737 4.831033 6.645043 26 C 4.018415 4.363595 4.421628 11.335514 4.647802 27 C 4.390751 4.473065 5.177742 11.501333 4.770325 28 C 5.474860 5.047111 6.527004 12.814539 5.615794 29 C 6.166521 5.501607 7.202097 13.905506 6.288484 30 C 5.908069 5.408617 6.683595 13.778460 6.195509 31 C 4.902785 4.859090 5.358742 12.559727 5.424613 32 H 2.100201 2.150279 6.356468 9.657165 1.081898 33 H 3.230222 2.148906 6.155644 12.278804 3.145697 34 H 3.253196 5.037128 1.906143 8.155987 4.393930 35 H 5.082949 6.123601 3.320577 10.941040 6.138346 36 H 6.898660 8.925617 3.349417 7.712828 8.198748 37 H 6.918961 9.124522 4.072010 5.633688 8.123651 38 H 8.103305 10.334946 5.833619 3.490891 9.145096 39 H 6.619321 8.676077 4.888210 3.492344 7.480048 40 H 5.114920 7.205169 2.520749 5.645390 6.206213 41 H 4.182235 4.544549 4.920419 10.692758 4.576311 42 H 7.113799 6.226977 8.275437 14.906962 7.113140 43 H 6.704934 6.078244 7.445181 14.691902 6.964367 44 H 3.259529 3.955647 4.080135 10.965234 4.116267 45 H 2.520534 4.186045 2.760332 9.208990 3.749201 46 H 5.634718 6.959094 2.985604 9.629357 6.662567 47 H 6.634062 7.914750 3.468635 10.540018 7.738550 48 H 6.076982 6.932215 4.175839 11.318513 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552344 0.000000 14 C 4.787472 2.541663 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965563 2.519010 1.503241 2.479220 17 C 7.206924 4.782692 4.811655 3.912250 4.669283 18 C 6.669236 4.379702 4.263924 3.667475 4.342981 19 C 10.374080 8.959088 8.918839 8.913629 9.256496 20 C 7.385860 5.359510 5.276048 4.929758 5.473969 21 C 8.379107 6.405308 6.522874 6.142224 6.763224 22 C 9.258522 7.483778 7.588467 7.339786 7.878771 23 C 9.256315 7.670915 7.620068 7.537318 7.927677 24 C 8.367375 6.824709 6.587909 6.593407 6.867926 25 C 7.389781 5.626413 5.332746 5.231844 5.558197 26 C 3.299679 2.514486 1.523586 2.534743 2.994859 27 C 3.723701 3.582588 2.532686 3.619727 3.661336 28 C 4.385128 4.722756 3.806953 4.766762 4.653960 29 C 4.687403 5.081901 4.350867 5.121835 5.093162 30 C 4.351841 4.392865 3.848359 4.420317 4.634279 31 C 3.660860 3.108401 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211564 6.628141 7.627438 33 H 1.081163 2.855967 3.585261 4.860602 5.904208 34 H 4.396462 2.661597 1.921874 2.470298 3.062324 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125461 5.740530 5.870942 4.948540 5.668875 37 H 8.624921 6.561755 6.816854 6.309128 7.040359 38 H 10.098225 8.346792 8.551326 8.271062 8.857060 39 H 8.614462 7.279900 6.928134 7.069164 7.210649 40 H 6.836638 5.136314 4.614082 4.607225 4.787269 41 H 4.017981 3.823912 2.724595 3.859938 3.813277 42 H 5.519588 6.129900 5.434732 6.172667 6.057265 43 H 4.997291 5.073672 4.697669 5.095516 5.347459 44 H 2.719165 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732481 4.175700 46 H 6.068393 4.220114 2.782949 2.168384 1.092501 47 H 6.834459 4.707091 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451089 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541120 4.942200 3.762441 2.451183 2.423804 25 C 4.158041 3.762387 2.485247 3.716610 1.401805 26 C 3.860727 6.240639 5.749266 10.281194 6.755862 27 C 4.868284 7.230037 6.544862 10.512406 7.360060 28 C 6.122626 8.522815 7.897536 11.846697 8.739650 29 C 6.573671 8.983917 8.545677 12.898008 9.538871 30 C 5.869156 8.214593 7.958938 12.719723 9.088210 31 C 4.527863 6.852913 6.606898 11.480068 7.760462 32 H 6.767805 7.946091 7.060190 8.903277 7.156316 33 H 5.721310 7.616526 7.214017 11.287405 8.078911 34 H 2.423588 4.171096 3.155875 7.093487 3.768807 35 H 2.118874 4.261834 4.330350 9.796805 5.699569 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825943 2.737587 2.728296 4.581547 2.162636 38 H 6.862964 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881608 4.632052 2.674487 3.407296 40 H 3.779756 4.033551 2.685834 4.591098 2.151776 41 H 4.885063 7.125894 6.264944 9.746822 6.893309 42 H 7.638031 10.050812 9.622253 13.915455 10.609267 43 H 6.515008 8.776604 8.662071 13.615018 9.866115 44 H 3.376881 5.133315 5.001511 9.872589 6.121861 45 H 2.554102 3.920886 3.531978 8.118929 4.475581 46 H 2.763860 4.791776 4.182572 8.565589 5.078214 47 H 2.689352 4.480403 4.393037 9.430188 5.579032 48 H 3.434340 5.703704 5.399254 10.233860 6.521428 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070250 9.022079 7.912751 6.702731 27 C 8.693419 9.600037 9.352067 8.129134 7.045215 28 C 10.076180 10.982950 10.710591 9.465835 8.406505 29 C 10.839119 11.845538 11.699423 10.509326 9.368648 30 C 10.323069 11.429504 11.446302 10.350876 9.121092 31 C 8.969702 10.100041 10.178333 9.135322 7.873674 32 H 7.939360 8.388097 8.110496 7.338944 6.830638 33 H 9.098599 10.063109 10.119238 9.214165 8.156402 34 H 5.101216 5.995519 5.840255 4.722343 3.528229 35 H 6.800787 8.069976 8.397438 7.540843 6.166308 36 H 2.928299 4.248916 5.272143 5.287035 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244294 9.036260 8.657040 7.382038 6.399442 42 H 11.916413 12.911783 12.736755 11.526083 10.407400 43 H 11.054616 12.213253 12.313011 11.263439 10.001019 44 H 7.088676 8.245762 8.555136 7.776999 6.541153 45 H 5.419219 6.517925 6.812288 6.091297 4.901648 46 H 6.433303 7.420292 7.299600 6.144532 4.914690 47 H 6.774073 7.930411 8.086439 7.124073 5.812630 48 H 7.826024 8.928293 8.927728 7.816135 6.534664 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617311 5.600733 6.418585 7.181773 7.195452 33 H 3.147779 3.670827 4.079424 4.070088 3.593724 34 H 3.193344 3.609401 4.993902 5.875527 5.631666 35 H 2.762218 4.039764 4.996861 5.053541 4.100476 36 H 7.294828 8.306289 9.593966 10.024514 9.210506 37 H 8.335470 9.140082 10.509872 11.159191 10.518686 38 H 10.049663 10.625019 12.010142 12.843350 12.381208 39 H 8.134257 8.165538 9.447849 10.583809 10.567419 40 H 5.881487 6.107360 7.446191 8.457403 8.301868 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651472 4.732552 5.438113 5.221125 47 H 4.004044 4.723080 5.635241 5.956357 5.402244 48 H 2.662849 3.187449 3.923813 4.232235 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431181 5.025298 4.971952 0.000000 35 H 2.829410 7.117598 4.766681 3.474744 0.000000 36 H 7.850814 8.751266 8.539600 5.213687 5.205117 37 H 9.141902 8.402542 9.278358 5.631270 6.814860 38 H 11.035684 9.148318 10.905950 7.020155 8.938926 39 H 9.429363 7.385160 9.487171 5.010270 8.078602 40 H 7.113863 6.458714 7.565453 2.740217 5.624275 41 H 3.368889 5.262725 4.234579 3.170632 4.520335 42 H 3.389604 7.961757 4.837064 6.929717 6.060441 43 H 2.135748 7.984886 4.096720 6.552638 4.572604 44 H 2.806357 5.153964 2.677127 3.641730 2.557117 45 H 4.104363 4.598882 3.786523 2.554958 3.024760 46 H 4.246113 7.405604 6.244740 2.639690 3.062175 47 H 4.424438 8.587069 6.821995 3.871232 2.512316 48 H 3.062603 7.870489 5.725141 3.737178 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301611 4.959074 4.305455 0.000000 40 H 4.763421 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801818 10.083009 7.316504 5.416447 42 H 11.087519 12.242322 13.914898 11.559048 9.475999 43 H 9.723344 11.167039 13.133728 11.532202 9.223531 44 H 6.023993 7.103706 9.055111 8.290376 6.096566 45 H 4.826042 5.525806 7.338625 6.660661 4.587096 46 H 5.803181 6.868356 8.444988 6.372347 4.036997 47 H 5.371103 6.958253 8.858598 7.544050 5.157568 48 H 6.700432 8.105765 9.917411 8.081628 5.697172 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985942 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490523 6.393290 6.056411 4.762142 4.403924 47 H 4.891520 6.870336 5.982153 4.904016 4.822616 48 H 3.550587 5.129144 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724288 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9620803433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000043 -0.000010 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2580 2507. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1395 612. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000013 0.000000624 0.000000172 2 9 0.000000301 0.000001042 0.000000643 3 9 -0.000000295 0.000000505 -0.000000048 4 8 -0.000000144 -0.000000051 -0.000000054 5 7 0.000000639 -0.000000009 0.000000306 6 7 0.000000705 -0.000000595 0.000000353 7 7 0.000000818 -0.000000457 0.000000533 8 7 -0.000000277 0.000000082 -0.000000175 9 7 -0.000000485 -0.000002031 -0.000001137 10 6 0.000000817 -0.000000644 0.000000337 11 6 0.000000859 0.000000001 0.000000529 12 6 0.000000352 0.000000090 0.000000444 13 6 0.000000022 0.000000289 0.000000137 14 6 -0.000000146 0.000000613 0.000000146 15 6 -0.000000518 0.000000764 -0.000000148 16 6 0.000000044 0.000000407 0.000000028 17 6 -0.000000038 0.000000192 0.000000082 18 6 -0.000000160 -0.000000214 -0.000000127 19 6 -0.000000249 -0.000001779 -0.000000812 20 6 -0.000000205 -0.000000536 -0.000000337 21 6 -0.000000093 -0.000000710 -0.000000367 22 6 -0.000000277 -0.000001058 -0.000000538 23 6 -0.000000365 -0.000001307 -0.000000783 24 6 -0.000000427 -0.000001101 -0.000000856 25 6 -0.000000387 -0.000000721 -0.000000569 26 6 0.000000029 0.000000564 0.000000207 27 6 -0.000000193 0.000000469 0.000000098 28 6 -0.000000130 0.000000598 0.000000191 29 6 -0.000000046 0.000000991 0.000000323 30 6 0.000000114 0.000001129 0.000000517 31 6 0.000000246 0.000000858 0.000000547 32 1 0.000000854 -0.000001001 0.000000282 33 1 0.000000829 0.000000214 0.000000715 34 1 -0.000000179 -0.000000037 -0.000000228 35 1 -0.000000011 0.000000852 0.000000318 36 1 -0.000000031 0.000000106 0.000000036 37 1 0.000000037 -0.000000591 -0.000000193 38 1 -0.000000076 -0.000001276 -0.000000518 39 1 -0.000000560 -0.000001296 -0.000000924 40 1 -0.000000469 -0.000000596 -0.000000564 41 1 -0.000000238 0.000000181 -0.000000140 42 1 -0.000000041 0.000001146 0.000000394 43 1 0.000000236 0.000001393 0.000000708 44 1 0.000000605 0.000000446 0.000000559 45 1 0.000000442 0.000000004 0.000000360 46 1 -0.000000681 0.000000527 -0.000000299 47 1 -0.000000663 0.000000970 -0.000000120 48 1 -0.000000554 0.000000954 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000042 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.77D-11 DEPred=-9.21D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.38755950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 -0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07587 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 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0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 0.00001 0.00001 1.27932 D6 -0.82540 0.00000 0.00000 0.00001 0.00001 -0.82539 D7 -2.92468 0.00000 0.00000 0.00001 0.00001 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-9.066126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964476 7.976562 6.695310 2 9 0 -1.994934 10.815060 2.800225 3 9 0 2.386826 9.360404 -0.036206 4 8 0 1.081052 8.426434 4.479429 5 7 0 1.111858 11.203962 5.090584 6 7 0 2.122269 10.931498 5.941107 7 7 0 2.691559 12.622699 4.552993 8 7 0 -0.489683 7.380880 6.490442 9 7 0 3.765473 4.212445 11.970503 10 6 0 3.042660 11.807045 5.579352 11 6 0 1.468296 12.209233 4.271950 12 6 0 -0.110366 10.433915 5.116124 13 6 0 -0.055271 9.193682 4.184159 14 6 0 -1.352871 8.342781 4.378979 15 6 0 -1.366031 7.118860 3.456115 16 6 0 -1.475977 7.894157 5.808424 17 6 0 -2.183955 7.277355 8.050473 18 6 0 -0.864671 7.031827 7.769175 19 6 0 2.980410 4.692526 11.260192 20 6 0 0.122899 6.437261 8.679399 21 6 0 -0.115373 6.360384 10.059265 22 6 0 0.815466 5.786751 10.908719 23 6 0 2.015184 5.282234 10.387341 24 6 0 2.268713 5.360269 9.011658 25 6 0 1.328092 5.933264 8.170919 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185282 9.289559 1.978183 28 6 0 1.299772 9.720088 0.665687 29 6 0 0.335904 10.505870 0.054366 30 6 0 -0.782585 10.869131 0.796867 31 6 0 -0.895172 10.438610 2.108431 32 1 0 3.999939 11.861971 6.080454 33 1 0 0.813889 12.605657 3.508070 34 1 0 0.898241 7.980070 5.329394 35 1 0 -2.211522 8.977196 4.142403 36 1 0 -2.733953 7.069990 8.957261 37 1 0 -1.029266 6.767077 10.479603 38 1 0 0.623748 5.734242 11.974966 39 1 0 3.197117 4.969650 8.608943 40 1 0 1.518964 5.987390 7.104992 41 1 0 1.958263 8.675604 2.423280 42 1 0 0.459444 10.823623 -0.974781 43 1 0 -1.569422 11.481985 0.371141 44 1 0 -0.941494 11.084451 4.839069 45 1 0 -0.251446 10.109604 6.148625 46 1 0 -0.485080 6.498889 3.638108 47 1 0 -2.260437 6.516992 3.635716 48 1 0 -1.365579 7.427190 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441301 3.879322 5.595375 2.844138 0.000000 6 N 5.930889 5.179774 6.186001 3.081555 1.348539 7 N 7.626720 5.320053 5.638810 4.495307 2.190268 8 N 2.553705 5.260901 7.402024 2.757638 4.374985 9 N 9.342829 12.683486 13.136332 9.004444 10.161509 10 C 7.211356 5.838230 6.160411 4.060328 2.081009 11 C 6.590725 4.012936 5.245926 3.808224 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712556 3.806259 5.595066 2.957218 5.049701 16 C 1.734644 4.224956 7.157571 2.930519 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919592 18 C 2.540648 6.346716 8.770318 4.068562 5.337437 19 C 8.183197 11.567649 12.237240 7.970469 9.162661 20 C 3.979691 7.629877 9.467412 4.744956 6.048064 21 C 4.695276 8.721843 10.824956 6.069149 7.046570 22 C 6.069271 9.946352 11.620308 6.955158 7.955170 23 C 6.759253 10.210658 11.199103 6.757367 7.996155 24 C 6.292593 9.301362 9.893375 5.599375 7.131752 25 C 4.977814 7.982405 8.956735 4.461393 6.108640 26 C 5.260831 2.372492 3.623977 2.357390 3.010433 27 C 6.418391 3.621696 2.346591 2.648034 3.654774 28 C 7.588152 4.075574 1.343024 4.033114 4.670857 29 C 7.835308 3.614989 2.350868 4.945754 5.143241 30 C 6.922372 2.342254 3.607692 4.795954 4.705000 31 C 5.602068 1.352690 4.066142 3.684555 3.675210 32 H 7.998596 6.913351 6.802463 4.783941 3.123112 33 H 6.772228 3.405403 5.056451 4.298932 2.134920 34 H 4.097112 4.775387 5.736800 0.977293 3.239776 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447740 7.244362 10.599567 6.036984 6.843331 37 H 4.419136 8.734502 11.356816 6.573355 7.301499 38 H 6.765953 10.809629 12.669876 7.977475 8.806294 39 H 7.118198 9.739991 9.730051 5.786188 7.456125 40 H 4.921979 7.361039 7.945257 3.610302 5.606799 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869007 4.502745 2.595523 5.990102 6.112197 43 H 7.364053 2.554662 4.507654 5.765366 5.435043 44 H 4.146934 2.310669 6.149663 3.359328 2.072148 45 H 3.494176 3.840469 6.765642 2.719343 2.043445 46 H 4.204451 4.648767 5.471443 2.622217 5.176641 47 H 3.462244 4.386562 6.570012 3.939971 5.954553 48 H 4.608826 3.468108 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441953 6.430449 0.000000 9 N 9.176023 11.265217 7.627345 0.000000 10 C 1.320821 1.357194 5.735719 9.952247 0.000000 11 C 2.201448 1.321481 5.662895 11.335491 2.085588 12 C 2.431634 3.599816 3.369518 10.035503 3.470106 13 C 3.293714 4.408999 2.965452 10.001898 4.286421 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734077 6.925275 3.169193 10.357335 6.776708 16 C 4.710671 6.426786 1.304369 8.888139 5.981743 17 C 6.028744 8.035901 2.305422 7.756030 7.344524 18 C 5.241286 7.365355 1.377538 6.858448 6.547157 19 C 8.243412 10.390265 6.482230 1.162473 9.104515 20 C 5.629732 7.866695 2.461138 5.389761 6.853457 21 C 6.546858 8.798551 3.730686 4.829849 7.727155 22 C 7.270029 9.520775 4.875021 3.508327 8.343050 23 C 7.189899 9.401039 5.085714 2.591209 8.169799 24 C 6.363043 8.532373 4.248311 3.508925 7.344429 25 C 5.530382 7.726382 2.867734 4.831033 6.645094 26 C 4.018414 4.363597 4.421632 11.335530 4.647804 27 C 4.390749 4.473069 5.177745 11.501345 4.770326 28 C 5.474858 5.047115 6.527006 12.814549 5.615795 29 C 6.166521 5.501611 7.202099 13.905519 6.288486 30 C 5.908069 5.408619 6.683598 13.778477 6.195510 31 C 4.902785 4.859092 5.358746 12.559746 5.424614 32 H 2.100200 2.150279 6.356491 9.657273 1.081898 33 H 3.230222 2.148906 6.155659 12.278869 3.145697 34 H 3.253209 5.037142 1.906146 8.156001 4.393945 35 H 5.082950 6.123600 3.320579 10.941045 6.138346 36 H 6.898646 8.925600 3.349417 7.712829 8.198732 37 H 6.918997 9.124558 4.072015 5.633688 8.123688 38 H 8.103363 10.335008 5.833622 3.490891 9.145160 39 H 6.619386 8.676144 4.888207 3.492345 7.480124 40 H 5.114959 7.205207 2.520743 5.645390 6.206256 41 H 4.182232 4.544553 4.920423 10.692767 4.576312 42 H 7.113799 6.226981 8.275439 14.906975 7.113142 43 H 6.704934 6.078246 7.445183 14.691920 6.964368 44 H 3.259529 3.955645 4.080148 10.965279 4.116266 45 H 2.520535 4.186045 2.760350 9.209038 3.749202 46 H 5.634723 6.959102 2.985589 9.629322 6.662575 47 H 6.634064 7.914753 3.468621 10.539981 7.738554 48 H 6.076984 6.932220 4.175829 11.318487 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379721 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503240 2.479220 17 C 7.206913 4.782682 4.811651 3.912250 4.669287 18 C 6.669247 4.379710 4.263928 3.667474 4.342974 19 C 10.374146 8.959130 8.918857 8.913629 9.256471 20 C 7.385889 5.359532 5.276057 4.929758 5.473955 21 C 8.379145 6.405336 6.522887 6.142227 6.763211 22 C 9.258572 7.483813 7.588482 7.339788 7.878753 23 C 9.256371 7.670952 7.620083 7.537317 7.927654 24 C 8.367425 6.824740 6.587921 6.593403 6.867901 25 C 7.389818 5.626437 5.332755 5.231840 5.558175 26 C 3.299681 2.514486 1.523586 2.534743 2.994861 27 C 3.723703 3.582587 2.532686 3.619729 3.661341 28 C 4.385131 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848358 4.420316 4.634279 31 C 3.660861 3.108402 2.562016 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628144 7.627443 33 H 1.081163 2.855967 3.585263 4.860602 5.904210 34 H 4.396473 2.661602 1.921875 2.470294 3.062316 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125445 5.740517 5.870937 4.948540 5.668880 37 H 8.624954 6.561782 6.816868 6.309134 7.040351 38 H 10.098279 8.346830 8.551343 8.271065 8.857043 39 H 8.614516 7.279932 6.928145 7.069159 7.210621 40 H 6.836668 5.136330 4.614086 4.607217 4.787246 41 H 4.017983 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129901 5.434732 6.172667 6.057266 43 H 4.997293 5.073673 4.697669 5.095514 5.347457 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068399 4.220115 2.782951 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749269 10.281209 6.755868 27 C 4.868284 7.230036 6.544864 10.512416 7.360065 28 C 6.122626 8.522814 7.897537 11.846706 8.739654 29 C 6.573670 8.983914 8.545679 12.898020 9.538875 30 C 5.869154 8.214589 7.958939 12.719738 9.088216 31 C 4.527861 6.852908 6.606900 11.480085 7.760469 32 H 6.767806 7.946083 7.060206 8.903375 7.156356 33 H 5.721306 7.616514 7.214025 11.287464 8.078936 34 H 2.423584 4.171092 3.155876 7.093500 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825947 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033554 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264946 9.746831 6.893313 42 H 7.638030 10.050810 9.622254 13.915466 10.609271 43 H 6.515005 8.776599 8.662072 13.615034 9.866121 44 H 3.376877 5.133303 5.001518 9.872631 6.121882 45 H 2.554098 3.920874 3.531988 8.118974 4.475606 46 H 2.763860 4.791779 4.182562 8.565556 5.078194 47 H 2.689353 4.480410 4.393028 9.430153 5.579012 48 H 3.434340 5.703707 5.399248 10.233835 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030053 9.070264 9.022092 7.912759 6.702736 27 C 8.693426 9.600047 9.352076 8.129140 7.045218 28 C 10.076187 10.982959 10.710598 9.465838 8.406506 29 C 10.839129 11.845549 11.699432 10.509331 9.368649 30 C 10.323080 11.429519 11.446314 10.350882 9.121095 31 C 8.969715 10.100057 10.178346 9.135330 7.873678 32 H 7.939408 8.388165 8.110578 7.339021 6.830694 33 H 9.098633 10.063155 10.119288 9.214209 8.156433 34 H 5.101223 5.995529 5.840266 4.722353 3.528237 35 H 6.800794 8.069983 8.397442 7.540843 6.166306 36 H 2.928295 4.248914 5.272144 5.287038 4.290768 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244300 9.036267 8.657047 7.382042 6.399445 42 H 11.916422 12.911793 12.736763 11.526086 10.407401 43 H 11.054628 12.213269 12.313024 11.263446 10.001022 44 H 7.088705 8.245798 8.555173 7.777029 6.541175 45 H 5.419251 6.517964 6.812329 6.091333 4.901677 46 H 6.433283 7.420266 7.299570 6.144500 4.914662 47 H 6.774054 7.930385 8.086408 7.124041 5.812602 48 H 7.826012 8.928277 8.927706 7.816110 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617313 5.600734 6.418587 7.181775 7.195454 33 H 3.147782 3.670831 4.079428 4.070092 3.593728 34 H 3.193343 3.609400 4.993901 5.875526 5.631664 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024511 9.210501 37 H 8.335483 9.140092 10.509882 11.159203 10.518701 38 H 10.049679 10.625031 12.010153 12.843364 12.381226 39 H 8.134264 8.165542 9.447851 10.583811 10.567423 40 H 5.881487 6.107359 7.446188 8.457400 8.301865 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651479 4.732557 5.438116 5.221127 47 H 4.004045 4.723084 5.635245 5.956358 5.402242 48 H 2.662851 3.187453 3.923816 4.232236 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462588 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431179 5.025314 4.971961 0.000000 35 H 2.829408 7.117599 4.766678 3.474742 0.000000 36 H 7.850808 8.751252 8.539582 5.213683 5.205115 37 H 9.141918 8.402581 9.278389 5.631277 6.814870 38 H 11.035702 9.148389 10.906000 7.020166 8.938935 39 H 9.429370 7.385247 9.487217 5.010280 8.078600 40 H 7.113862 6.458763 7.565476 2.740222 5.624268 41 H 3.368889 5.262727 4.234582 3.170633 4.520337 42 H 3.389604 7.961759 4.837069 6.929716 6.060440 43 H 2.135748 7.984887 4.096723 6.552636 4.572601 44 H 2.806357 5.153963 2.677125 3.641733 2.557115 45 H 4.104363 4.598882 3.786522 2.554963 3.024760 46 H 4.246114 7.405613 6.244746 2.639682 3.062176 47 H 4.424436 8.587075 6.821995 3.871225 2.512315 48 H 3.062603 7.870494 5.725143 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707964 2.456688 0.000000 39 H 6.301615 4.959075 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472623 0.000000 41 H 8.202914 8.801826 10.083018 7.316507 5.416447 42 H 11.087516 12.242334 13.914911 11.559050 9.475994 43 H 9.723337 11.167055 13.133747 11.532207 9.223527 44 H 6.023978 7.103734 9.055150 8.290406 6.096580 45 H 4.826026 5.525836 7.338666 6.660697 4.587116 46 H 5.803187 6.868342 8.444963 6.372312 4.036968 47 H 5.371113 6.958240 8.858573 7.544014 5.157540 48 H 6.700438 8.105759 9.917396 8.081599 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393293 6.056411 4.762142 4.403924 47 H 4.891527 6.870336 5.982149 4.904013 4.822615 48 H 3.550593 5.129145 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9610781109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000044 0.000010 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3164 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2121 320. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000073 0.000000551 0.000000258 2 9 0.000000323 0.000001068 0.000000630 3 9 -0.000000327 0.000000495 -0.000000025 4 8 -0.000000074 0.000000037 -0.000000127 5 7 0.000000662 -0.000000271 0.000000575 6 7 0.000000507 -0.000000417 0.000000114 7 7 0.000001091 -0.000000319 0.000000514 8 7 -0.000000080 -0.000000087 -0.000000003 9 7 -0.000000443 -0.000002002 -0.000001108 10 6 0.000000802 -0.000000773 0.000000395 11 6 0.000000638 -0.000000186 0.000000622 12 6 0.000000561 0.000000293 0.000000341 13 6 0.000000057 0.000000382 0.000000195 14 6 -0.000000135 0.000000617 0.000000069 15 6 -0.000000549 0.000000797 -0.000000049 16 6 -0.000000263 0.000000332 0.000000108 17 6 -0.000000028 0.000000083 -0.000000071 18 6 -0.000000133 -0.000000029 -0.000000226 19 6 -0.000000340 -0.000001755 -0.000000894 20 6 -0.000000232 -0.000000526 -0.000000397 21 6 -0.000000123 -0.000000726 -0.000000406 22 6 -0.000000178 -0.000001104 -0.000000506 23 6 -0.000000352 -0.000001282 -0.000000773 24 6 -0.000000450 -0.000001125 -0.000000808 25 6 -0.000000435 -0.000000726 -0.000000562 26 6 0.000000003 0.000000553 0.000000263 27 6 -0.000000063 0.000000376 0.000000010 28 6 -0.000000188 0.000000683 0.000000055 29 6 0.000000003 0.000000978 0.000000409 30 6 0.000000175 0.000001112 0.000000542 31 6 0.000000043 0.000000981 0.000000364 32 1 0.000000909 -0.000001013 0.000000251 33 1 0.000000798 0.000000279 0.000000659 34 1 -0.000000120 -0.000000195 -0.000000071 35 1 -0.000000025 0.000000885 0.000000319 36 1 -0.000000023 0.000000130 -0.000000006 37 1 0.000000058 -0.000000577 -0.000000189 38 1 -0.000000061 -0.000001249 -0.000000520 39 1 -0.000000567 -0.000001269 -0.000000902 40 1 -0.000000461 -0.000000589 -0.000000562 41 1 -0.000000253 0.000000129 -0.000000106 42 1 -0.000000037 0.000001137 0.000000425 43 1 0.000000264 0.000001392 0.000000729 44 1 0.000000526 0.000000404 0.000000607 45 1 0.000000459 0.000000025 0.000000320 46 1 -0.000000646 0.000000537 -0.000000282 47 1 -0.000000666 0.000000966 -0.000000122 48 1 -0.000000554 0.000000996 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000045 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= 3.41D-11 DEPred=-9.07D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.33864593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 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 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.763392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976516 6.695291 2 9 0 -1.994930 10.815076 2.800238 3 9 0 2.386815 9.360409 -0.036211 4 8 0 1.081044 8.426418 4.479420 5 7 0 1.111868 11.203938 5.090597 6 7 0 2.122276 10.931459 5.941118 7 7 0 2.691584 12.622661 4.553012 8 7 0 -0.489689 7.380876 6.490435 9 7 0 3.765497 4.212522 11.970518 10 6 0 3.042676 11.806998 5.579367 11 6 0 1.468316 12.209209 4.271968 12 6 0 -0.110362 10.433900 5.116131 13 6 0 -0.055276 9.193674 4.184158 14 6 0 -1.352881 8.342778 4.378972 15 6 0 -1.366047 7.118865 3.456097 16 6 0 -1.475987 7.894141 5.808414 17 6 0 -2.183970 7.277314 8.050454 18 6 0 -0.864679 7.031811 7.769163 19 6 0 2.980427 4.692586 11.260202 20 6 0 0.122896 6.437262 8.679392 21 6 0 -0.115373 6.360399 10.059260 22 6 0 0.815473 5.786786 10.908719 23 6 0 2.015194 5.282273 10.387345 24 6 0 2.268720 5.360293 9.011661 25 6 0 1.328093 5.933269 8.170916 26 6 0 0.068878 9.646686 2.734785 27 6 0 1.185274 9.289557 1.978179 28 6 0 1.299765 9.720096 0.665687 29 6 0 0.335902 10.505891 0.054374 30 6 0 -0.782583 10.869154 0.796879 31 6 0 -0.895172 10.438623 2.108439 32 1 0 3.999956 11.861911 6.080468 33 1 0 0.813913 12.605644 3.508091 34 1 0 0.898234 7.980055 5.329386 35 1 0 -2.211528 8.977200 4.142403 36 1 0 -2.733969 7.069934 8.957237 37 1 0 -1.029268 6.767092 10.479593 38 1 0 0.623757 5.734289 11.974968 39 1 0 3.197127 4.969677 8.608949 40 1 0 1.518963 5.987385 7.104988 41 1 0 1.958250 8.675593 2.423271 42 1 0 0.459444 10.823652 -0.974771 43 1 0 -1.569416 11.482018 0.371159 44 1 0 -0.941486 11.084444 4.839081 45 1 0 -0.251445 10.109583 6.148629 46 1 0 -0.485098 6.498890 3.638083 47 1 0 -2.260455 6.516999 3.635696 48 1 0 -1.365597 7.427204 2.407755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916189 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634531 4.241103 4.792525 0.000000 5 N 5.441325 3.879323 5.595377 2.844135 0.000000 6 N 5.930910 5.179775 6.186004 3.081551 1.348539 7 N 7.626745 5.320056 5.638807 4.495299 2.190268 8 N 2.553706 5.260897 7.402022 2.757633 4.374967 9 N 9.342829 12.683465 13.136325 9.004430 10.161445 10 C 7.211378 5.838232 6.160412 4.060321 2.081009 11 C 6.590751 4.012938 5.245923 3.808218 1.344537 12 C 4.083939 3.010025 5.825368 2.419677 1.444803 13 C 4.031230 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002813 5.874925 2.437432 3.842867 15 C 3.712542 3.806261 5.595062 2.957218 5.049700 16 C 1.734644 4.224960 7.157571 2.930521 4.262277 17 C 1.713058 6.333740 9.519743 4.973232 5.919601 18 C 2.540648 6.346714 8.770316 4.068560 5.337425 19 C 8.183196 11.567630 12.237234 7.970456 9.162601 20 C 3.979691 7.629869 9.467410 4.744950 6.048034 21 C 4.695275 8.721828 10.824949 6.069140 7.046531 22 C 6.069271 9.946333 11.620301 6.955147 7.955120 23 C 6.759253 10.210642 11.199099 6.757356 7.996103 24 C 6.292593 9.301352 9.893374 5.599366 7.131706 25 C 4.977814 7.982400 8.956736 4.461387 6.108606 26 C 5.260838 2.372493 3.623977 2.357390 3.010434 27 C 6.418395 3.621696 2.346591 2.648033 3.654775 28 C 7.588155 4.075574 1.343024 4.033113 4.670858 29 C 7.835313 3.614989 2.350868 4.945753 5.143241 30 C 6.922380 2.342254 3.607692 4.795954 4.705001 31 C 5.602078 1.352690 4.066142 3.684556 3.675211 32 H 7.998617 6.913352 6.802463 4.783933 3.123112 33 H 6.772255 3.405406 5.056446 4.298927 2.134920 34 H 4.097118 4.775388 5.736800 0.977293 3.239766 35 H 2.843512 2.286069 6.225144 3.355290 4.111252 36 H 2.447741 7.244371 10.599567 6.036988 6.843344 37 H 4.419135 8.734482 11.356806 6.573345 7.301462 38 H 6.765953 10.809606 12.669867 7.977462 8.806241 39 H 7.118198 9.739983 9.730052 5.786180 7.456079 40 H 4.921979 7.361041 7.945262 3.610300 5.606775 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869012 4.502745 2.595522 5.990101 6.112198 43 H 7.364064 2.554662 4.507654 5.765366 5.435044 44 H 4.146962 2.310668 6.149663 3.359328 2.072149 45 H 3.494202 3.840467 6.765643 2.719344 2.043445 46 H 4.204438 4.648768 5.471436 2.622216 5.176638 47 H 3.462222 4.386566 6.570008 3.939971 5.954552 48 H 4.608815 3.468109 4.877586 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441931 6.430429 0.000000 9 N 9.175944 11.265128 7.627345 0.000000 10 C 1.320821 1.357194 5.735696 9.952153 0.000000 11 C 2.201448 1.321481 5.662878 11.335419 2.085588 12 C 2.431634 3.599816 3.369504 10.035460 3.470106 13 C 3.293713 4.408996 2.965445 10.001879 4.286418 14 C 4.606331 5.891127 2.475607 10.044320 5.723870 15 C 5.734074 6.925270 3.169204 10.357361 6.776704 16 C 4.710670 6.426786 1.304369 8.888138 5.981741 17 C 6.028750 8.035910 2.305422 7.756030 7.344531 18 C 5.241270 7.365341 1.377538 6.858448 6.547140 19 C 8.243338 10.390184 6.482229 1.162473 9.104429 20 C 5.629695 7.866659 2.461138 5.389760 6.853418 21 C 6.546812 8.798505 3.730683 4.829849 7.727105 22 C 7.269969 9.520714 4.875019 3.508328 8.342984 23 C 7.189833 9.400970 5.085714 2.591209 8.169725 24 C 6.362984 8.532312 4.248312 3.508925 7.344362 25 C 5.530337 7.726338 2.867737 4.831033 6.645044 26 C 4.018415 4.363596 4.421628 11.335515 4.647803 27 C 4.390752 4.473066 5.177742 11.501333 4.770326 28 C 5.474861 5.047112 6.527004 12.814539 5.615795 29 C 6.166523 5.501609 7.202097 13.905506 6.288486 30 C 5.908070 5.408619 6.683595 13.778461 6.195511 31 C 4.902786 4.859092 5.358743 12.559728 5.424615 32 H 2.100201 2.150279 6.356467 9.657164 1.081898 33 H 3.230222 2.148906 6.155645 12.278804 3.145697 34 H 3.253196 5.037127 1.906143 8.155988 4.393930 35 H 5.082949 6.123602 3.320577 10.941040 6.138346 36 H 6.898657 8.925615 3.349417 7.712828 8.198744 37 H 6.918955 9.124516 4.072010 5.633689 8.123644 38 H 8.103300 10.334941 5.833619 3.490891 9.145090 39 H 6.619325 8.676080 4.888210 3.492345 7.480052 40 H 5.114924 7.205173 2.520749 5.645390 6.206216 41 H 4.182235 4.544549 4.920419 10.692758 4.576312 42 H 7.113801 6.226980 8.275437 14.906963 7.113142 43 H 6.704935 6.078247 7.445181 14.691902 6.964369 44 H 3.259529 3.955647 4.080136 10.965236 4.116267 45 H 2.520534 4.186045 2.760333 9.208992 3.749201 46 H 5.634718 6.959094 2.985604 9.629357 6.662567 47 H 6.634061 7.914750 3.468635 10.540018 7.738550 48 H 6.076982 6.932216 4.175839 11.318513 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379719 1.552344 0.000000 14 C 4.787472 2.541663 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965563 2.519010 1.503241 2.479220 17 C 7.206923 4.782691 4.811654 3.912250 4.669284 18 C 6.669235 4.379702 4.263924 3.667475 4.342981 19 C 10.374080 8.959090 8.918840 8.913629 9.256496 20 C 7.385859 5.359511 5.276048 4.929758 5.473969 21 C 8.379105 6.405307 6.522874 6.142224 6.763224 22 C 9.258520 7.483777 7.588466 7.339785 7.878771 23 C 9.256315 7.670916 7.620068 7.537318 7.927676 24 C 8.367376 6.824711 6.587910 6.593407 6.867925 25 C 7.389782 5.626415 5.332747 5.231844 5.558196 26 C 3.299680 2.514486 1.523586 2.534743 2.994859 27 C 3.723701 3.582588 2.532686 3.619727 3.661337 28 C 4.385129 4.722756 3.806953 4.766762 4.653961 29 C 4.687404 5.081901 4.350867 5.121835 5.093162 30 C 4.351843 4.392865 3.848359 4.420317 4.634279 31 C 3.660862 3.108402 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211564 6.628141 7.627438 33 H 1.081163 2.855967 3.585261 4.860603 5.904209 34 H 4.396461 2.661598 1.921874 2.470298 3.062324 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125460 5.740530 5.870942 4.948540 5.668875 37 H 8.624916 6.561753 6.816852 6.309128 7.040359 38 H 10.098222 8.346791 8.551325 8.271062 8.857060 39 H 8.614465 7.279904 6.928135 7.069164 7.210648 40 H 6.836642 5.136317 4.614084 4.607225 4.787268 41 H 4.017980 3.823912 2.724595 3.859938 3.813278 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997293 5.073672 4.697669 5.095516 5.347459 44 H 2.719165 1.091206 2.188448 2.810281 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068393 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707091 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719462 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485247 3.716610 1.401804 26 C 3.860727 6.240639 5.749266 10.281195 6.755862 27 C 4.868284 7.230037 6.544862 10.512406 7.360060 28 C 6.122626 8.522815 7.897536 11.846697 8.739650 29 C 6.573671 8.983916 8.545677 12.898008 9.538870 30 C 5.869156 8.214593 7.958938 12.719724 9.088210 31 C 4.527863 6.852913 6.606898 11.480069 7.760462 32 H 6.767804 7.946088 7.060187 8.903275 7.156313 33 H 5.721310 7.616526 7.214016 11.287405 8.078911 34 H 2.423587 4.171095 3.155875 7.093488 3.768806 35 H 2.118874 4.261834 4.330350 9.796805 5.699569 36 H 3.489545 1.080631 2.215224 6.603769 2.939243 37 H 4.825942 2.737587 2.728296 4.581548 2.162636 38 H 6.862964 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881608 4.632052 2.674487 3.407296 40 H 3.779756 4.033551 2.685834 4.591099 2.151776 41 H 4.885063 7.125893 6.264943 9.746822 6.893308 42 H 7.638031 10.050812 9.622253 13.915456 10.609267 43 H 6.515008 8.776604 8.662070 13.615019 9.866115 44 H 3.376882 5.133315 5.001512 9.872591 6.121863 45 H 2.554101 3.920885 3.531978 8.118931 4.475582 46 H 2.763860 4.791777 4.182572 8.565588 5.078213 47 H 2.689352 4.480404 4.393037 9.430188 5.579032 48 H 3.434340 5.703704 5.399254 10.233859 6.521428 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030041 9.070250 9.022080 7.912752 6.702732 27 C 8.693417 9.600037 9.352067 8.129135 7.045215 28 C 10.076179 10.982949 10.710590 9.465835 8.406505 29 C 10.839118 11.845537 11.699423 10.509327 9.368648 30 C 10.323068 11.429504 11.446302 10.350876 9.121093 31 C 8.969701 10.100041 10.178333 9.135323 7.873675 32 H 7.939355 8.388092 8.110494 7.338945 6.830639 33 H 9.098597 10.063108 10.119238 9.214166 8.156403 34 H 5.101215 5.995518 5.840255 4.722344 3.528230 35 H 6.800787 8.069976 8.397438 7.540843 6.166308 36 H 2.928299 4.248916 5.272143 5.287035 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244293 9.036259 8.657040 7.382038 6.399443 42 H 11.916412 12.911782 12.736755 11.526083 10.407401 43 H 11.054615 12.213253 12.313011 11.263440 10.001019 44 H 7.088676 8.245762 8.555138 7.777001 6.541156 45 H 5.419218 6.517925 6.812289 6.091300 4.901651 46 H 6.433303 7.420292 7.299600 6.144531 4.914689 47 H 6.774074 7.930411 8.086439 7.124072 5.812628 48 H 7.826024 8.928293 8.927728 7.816134 6.534664 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617313 5.600734 6.418587 7.181776 7.195455 33 H 3.147779 3.670827 4.079424 4.070088 3.593726 34 H 3.193344 3.609401 4.993902 5.875527 5.631666 35 H 2.762218 4.039764 4.996862 5.053541 4.100476 36 H 7.294828 8.306289 9.593965 10.024514 9.210506 37 H 8.335469 9.140080 10.509871 11.159189 10.518684 38 H 10.049662 10.625018 12.010140 12.843349 12.381207 39 H 8.134258 8.165539 9.447850 10.583810 10.567420 40 H 5.881489 6.107361 7.446192 8.457405 8.301869 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991176 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651472 4.732552 5.438113 5.221125 47 H 4.004044 4.723080 5.635242 5.956357 5.402244 48 H 2.662849 3.187450 3.923813 4.232235 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462588 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431181 5.025298 4.971952 0.000000 35 H 2.829410 7.117598 4.766682 3.474744 0.000000 36 H 7.850814 8.751263 8.539599 5.213687 5.205116 37 H 9.141901 8.402534 9.278354 5.631268 6.814859 38 H 11.035683 9.148311 10.905948 7.020154 8.938925 39 H 9.429364 7.385163 9.487173 5.010271 8.078603 40 H 7.113865 6.458718 7.565456 2.740219 5.624275 41 H 3.368889 5.262726 4.234578 3.170632 4.520335 42 H 3.389604 7.961760 4.837065 6.929717 6.060441 43 H 2.135748 7.984888 4.096722 6.552637 4.572604 44 H 2.806356 5.153964 2.677127 3.641731 2.557117 45 H 4.104362 4.598882 3.786523 2.554959 3.024759 46 H 4.246113 7.405604 6.244740 2.639690 3.062175 47 H 4.424437 8.587069 6.821996 3.871232 2.512316 48 H 3.062603 7.870490 5.725141 3.737178 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801816 10.083008 7.316505 5.416448 42 H 11.087519 12.242320 13.914897 11.559049 9.476000 43 H 9.723343 11.167038 13.133727 11.532203 9.223532 44 H 6.023994 7.103705 9.055111 8.290380 6.096569 45 H 4.826041 5.525804 7.338624 6.660665 4.587100 46 H 5.803181 6.868356 8.444988 6.372346 4.036995 47 H 5.371104 6.958254 8.858599 7.544048 5.157566 48 H 6.700432 8.105765 9.917411 8.081627 5.697171 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490524 6.393290 6.056411 4.762142 4.403924 47 H 4.891521 6.870336 5.982153 4.904016 4.822615 48 H 3.550588 5.129144 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724288 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9620650346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000045 -0.000010 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000020 0.000000616 0.000000174 2 9 0.000000305 0.000001041 0.000000641 3 9 -0.000000293 0.000000503 -0.000000052 4 8 -0.000000156 -0.000000042 -0.000000047 5 7 0.000000631 0.000000008 0.000000299 6 7 0.000000715 -0.000000613 0.000000381 7 7 0.000000782 -0.000000468 0.000000519 8 7 -0.000000289 0.000000098 -0.000000218 9 7 -0.000000471 -0.000002040 -0.000001123 10 6 0.000000823 -0.000000632 0.000000329 11 6 0.000000886 0.000000026 0.000000511 12 6 0.000000341 0.000000080 0.000000438 13 6 0.000000037 0.000000271 0.000000131 14 6 -0.000000156 0.000000594 0.000000155 15 6 -0.000000518 0.000000769 -0.000000145 16 6 0.000000028 0.000000436 -0.000000003 17 6 -0.000000080 0.000000199 0.000000093 18 6 -0.000000157 -0.000000214 -0.000000125 19 6 -0.000000363 -0.000001709 -0.000000917 20 6 -0.000000192 -0.000000544 -0.000000322 21 6 -0.000000067 -0.000000729 -0.000000340 22 6 -0.000000197 -0.000001097 -0.000000557 23 6 -0.000000359 -0.000001311 -0.000000767 24 6 -0.000000426 -0.000001112 -0.000000765 25 6 -0.000000363 -0.000000734 -0.000000552 26 6 0.000000034 0.000000569 0.000000197 27 6 -0.000000203 0.000000472 0.000000104 28 6 -0.000000128 0.000000600 0.000000190 29 6 -0.000000040 0.000000989 0.000000321 30 6 0.000000108 0.000001133 0.000000523 31 6 0.000000253 0.000000852 0.000000553 32 1 0.000000850 -0.000001004 0.000000277 33 1 0.000000845 0.000000203 0.000000739 34 1 -0.000000173 -0.000000036 -0.000000232 35 1 -0.000000003 0.000000847 0.000000325 36 1 -0.000000039 0.000000101 0.000000045 37 1 0.000000027 -0.000000589 -0.000000188 38 1 -0.000000076 -0.000001274 -0.000000540 39 1 -0.000000574 -0.000001288 -0.000000919 40 1 -0.000000466 -0.000000595 -0.000000577 41 1 -0.000000244 0.000000181 -0.000000139 42 1 -0.000000040 0.000001146 0.000000390 43 1 0.000000234 0.000001395 0.000000706 44 1 0.000000605 0.000000441 0.000000568 45 1 0.000000443 0.000000012 0.000000365 46 1 -0.000000683 0.000000529 -0.000000301 47 1 -0.000000659 0.000000971 -0.000000123 48 1 -0.000000554 0.000000951 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000041 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= 2.14D-11 DEPred=-8.76D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.10862501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 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-0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-8.654124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964476 7.976562 6.695310 2 9 0 -1.994934 10.815060 2.800225 3 9 0 2.386826 9.360403 -0.036206 4 8 0 1.081052 8.426434 4.479429 5 7 0 1.111858 11.203962 5.090584 6 7 0 2.122269 10.931498 5.941108 7 7 0 2.691560 12.622698 4.552993 8 7 0 -0.489683 7.380880 6.490442 9 7 0 3.765473 4.212446 11.970504 10 6 0 3.042660 11.807044 5.579352 11 6 0 1.468297 12.209233 4.271950 12 6 0 -0.110365 10.433915 5.116124 13 6 0 -0.055271 9.193682 4.184159 14 6 0 -1.352872 8.342781 4.378979 15 6 0 -1.366031 7.118860 3.456115 16 6 0 -1.475977 7.894157 5.808424 17 6 0 -2.183955 7.277355 8.050473 18 6 0 -0.864671 7.031827 7.769175 19 6 0 2.980410 4.692527 11.260192 20 6 0 0.122899 6.437261 8.679399 21 6 0 -0.115374 6.360382 10.059265 22 6 0 0.815466 5.786750 10.908719 23 6 0 2.015184 5.282234 10.387341 24 6 0 2.268713 5.360270 9.011658 25 6 0 1.328093 5.933265 8.170919 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185282 9.289559 1.978183 28 6 0 1.299772 9.720088 0.665687 29 6 0 0.335904 10.505870 0.054366 30 6 0 -0.782585 10.869131 0.796867 31 6 0 -0.895172 10.438610 2.108431 32 1 0 3.999939 11.861971 6.080454 33 1 0 0.813890 12.605657 3.508070 34 1 0 0.898241 7.980070 5.329394 35 1 0 -2.211522 8.977196 4.142403 36 1 0 -2.733953 7.069990 8.957261 37 1 0 -1.029267 6.767075 10.479602 38 1 0 0.623747 5.734240 11.974966 39 1 0 3.197118 4.969652 8.608944 40 1 0 1.518965 5.987392 7.104992 41 1 0 1.958263 8.675603 2.423280 42 1 0 0.459444 10.823623 -0.974781 43 1 0 -1.569422 11.481986 0.371141 44 1 0 -0.941494 11.084451 4.839069 45 1 0 -0.251446 10.109604 6.148625 46 1 0 -0.485080 6.498889 3.638108 47 1 0 -2.260437 6.516993 3.635717 48 1 0 -1.365580 7.427190 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441302 3.879323 5.595375 2.844138 0.000000 6 N 5.930889 5.179774 6.186001 3.081555 1.348539 7 N 7.626720 5.320054 5.638810 4.495306 2.190268 8 N 2.553705 5.260901 7.402024 2.757638 4.374985 9 N 9.342829 12.683486 13.136332 9.004444 10.161509 10 C 7.211356 5.838230 6.160411 4.060328 2.081009 11 C 6.590725 4.012936 5.245925 3.808224 1.344537 12 C 4.083915 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712556 3.806259 5.595066 2.957218 5.049701 16 C 1.734644 4.224956 7.157571 2.930519 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919592 18 C 2.540648 6.346716 8.770318 4.068562 5.337437 19 C 8.183197 11.567649 12.237240 7.970469 9.162661 20 C 3.979691 7.629877 9.467412 4.744956 6.048063 21 C 4.695275 8.721844 10.824956 6.069149 7.046570 22 C 6.069271 9.946352 11.620308 6.955159 7.955170 23 C 6.759253 10.210658 11.199103 6.757367 7.996155 24 C 6.292593 9.301361 9.893375 5.599375 7.131751 25 C 4.977814 7.982405 8.956735 4.461392 6.108639 26 C 5.260831 2.372492 3.623977 2.357390 3.010433 27 C 6.418391 3.621696 2.346591 2.648034 3.654774 28 C 7.588152 4.075574 1.343024 4.033114 4.670857 29 C 7.835308 3.614989 2.350868 4.945754 5.143241 30 C 6.922372 2.342254 3.607692 4.795954 4.705001 31 C 5.602068 1.352690 4.066142 3.684555 3.675211 32 H 7.998596 6.913351 6.802463 4.783941 3.123112 33 H 6.772228 3.405403 5.056451 4.298932 2.134920 34 H 4.097112 4.775387 5.736800 0.977293 3.239775 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447740 7.244362 10.599567 6.036984 6.843331 37 H 4.419136 8.734503 11.356816 6.573355 7.301500 38 H 6.765953 10.809630 12.669877 7.977475 8.806295 39 H 7.118198 9.739990 9.730051 5.786187 7.456124 40 H 4.921979 7.361038 7.945257 3.610301 5.606798 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869007 4.502745 2.595523 5.990102 6.112197 43 H 7.364053 2.554662 4.507654 5.765366 5.435044 44 H 4.146934 2.310669 6.149663 3.359328 2.072148 45 H 3.494176 3.840468 6.765642 2.719343 2.043445 46 H 4.204451 4.648767 5.471443 2.622217 5.176641 47 H 3.462243 4.386562 6.570012 3.939971 5.954553 48 H 4.608826 3.468108 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441953 6.430449 0.000000 9 N 9.176023 11.265217 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952246 0.000000 11 C 2.201448 1.321481 5.662895 11.335491 2.085588 12 C 2.431634 3.599816 3.369518 10.035503 3.470106 13 C 3.293714 4.408999 2.965452 10.001898 4.286421 14 C 4.606333 5.891129 2.475606 10.044320 5.723873 15 C 5.734077 6.925274 3.169193 10.357335 6.776708 16 C 4.710670 6.426786 1.304369 8.888139 5.981742 17 C 6.028744 8.035901 2.305422 7.756030 7.344524 18 C 5.241286 7.365355 1.377538 6.858448 6.547157 19 C 8.243411 10.390264 6.482230 1.162473 9.104515 20 C 5.629732 7.866694 2.461138 5.389761 6.853457 21 C 6.546859 8.798552 3.730686 4.829849 7.727155 22 C 7.270029 9.520776 4.875021 3.508328 8.343050 23 C 7.189898 9.401038 5.085714 2.591209 8.169799 24 C 6.363042 8.532371 4.248311 3.508925 7.344427 25 C 5.530380 7.726380 2.867734 4.831033 6.645092 26 C 4.018414 4.363597 4.421632 11.335530 4.647804 27 C 4.390750 4.473068 5.177745 11.501345 4.770326 28 C 5.474858 5.047115 6.527006 12.814549 5.615795 29 C 6.166521 5.501611 7.202099 13.905519 6.288486 30 C 5.908069 5.408619 6.683598 13.778477 6.195510 31 C 4.902785 4.859092 5.358746 12.559746 5.424614 32 H 2.100201 2.150279 6.356490 9.657272 1.081898 33 H 3.230222 2.148906 6.155659 12.278869 3.145697 34 H 3.253209 5.037141 1.906146 8.156001 4.393945 35 H 5.082950 6.123600 3.320579 10.941045 6.138346 36 H 6.898646 8.925600 3.349417 7.712829 8.198732 37 H 6.918998 9.124559 4.072015 5.633688 8.123690 38 H 8.103364 10.335009 5.833622 3.490891 9.145161 39 H 6.619384 8.676142 4.888207 3.492345 7.480121 40 H 5.114957 7.205204 2.520743 5.645390 6.206253 41 H 4.182232 4.544553 4.920423 10.692767 4.576312 42 H 7.113799 6.226981 8.275439 14.906975 7.113142 43 H 6.704935 6.078246 7.445183 14.691920 6.964369 44 H 3.259529 3.955645 4.080148 10.965279 4.116266 45 H 2.520535 4.186045 2.760350 9.209038 3.749201 46 H 5.634722 6.959102 2.985589 9.629322 6.662574 47 H 6.634064 7.914753 3.468621 10.539981 7.738554 48 H 6.076984 6.932220 4.175829 11.318487 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379721 1.552343 0.000000 14 C 4.787473 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503241 2.479220 17 C 7.206913 4.782682 4.811651 3.912250 4.669287 18 C 6.669247 4.379710 4.263928 3.667474 4.342974 19 C 10.374145 8.959130 8.918857 8.913629 9.256472 20 C 7.385889 5.359532 5.276057 4.929758 5.473955 21 C 8.379145 6.405336 6.522888 6.142227 6.763211 22 C 9.258573 7.483813 7.588483 7.339788 7.878753 23 C 9.256371 7.670952 7.620083 7.537317 7.927654 24 C 8.367424 6.824740 6.587920 6.593403 6.867901 25 C 7.389817 5.626436 5.332755 5.231840 5.558176 26 C 3.299681 2.514486 1.523586 2.534743 2.994861 27 C 3.723703 3.582587 2.532686 3.619729 3.661341 28 C 4.385131 4.722756 3.806953 4.766763 4.653964 29 C 4.687406 5.081902 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848358 4.420316 4.634279 31 C 3.660862 3.108402 2.562016 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628144 7.627443 33 H 1.081163 2.855967 3.585263 4.860601 5.904210 34 H 4.396472 2.661602 1.921875 2.470294 3.062316 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125445 5.740517 5.870937 4.948540 5.668880 37 H 8.624956 6.561783 6.816868 6.309134 7.040351 38 H 10.098280 8.346831 8.551344 8.271066 8.857043 39 H 8.614515 7.279932 6.928144 7.069159 7.210622 40 H 6.836665 5.136329 4.614085 4.607217 4.787246 41 H 4.017982 3.823910 2.724596 3.859941 3.813283 42 H 5.519591 6.129901 5.434732 6.172667 6.057266 43 H 4.997293 5.073673 4.697669 5.095514 5.347457 44 H 2.719163 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068398 4.220115 2.782951 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749269 10.281209 6.755868 27 C 4.868284 7.230036 6.544864 10.512416 7.360065 28 C 6.122626 8.522814 7.897537 11.846707 8.739654 29 C 6.573670 8.983914 8.545679 12.898020 9.538875 30 C 5.869154 8.214589 7.958939 12.719739 9.088216 31 C 4.527861 6.852908 6.606900 11.480085 7.760469 32 H 6.767806 7.946082 7.060206 8.903374 7.156356 33 H 5.721306 7.616515 7.214025 11.287464 8.078936 34 H 2.423584 4.171092 3.155876 7.093500 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215224 6.603770 2.939244 37 H 4.825948 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033554 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264946 9.746831 6.893313 42 H 7.638030 10.050810 9.622254 13.915466 10.609271 43 H 6.515005 8.776599 8.662072 13.615034 9.866121 44 H 3.376877 5.133303 5.001518 9.872632 6.121882 45 H 2.554098 3.920874 3.531988 8.118974 4.475606 46 H 2.763860 4.791779 4.182562 8.565556 5.078194 47 H 2.689353 4.480410 4.393028 9.430153 5.579012 48 H 3.434340 5.703707 5.399248 10.233835 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030053 9.070264 9.022092 7.912759 6.702735 27 C 8.693427 9.600047 9.352076 8.129139 7.045217 28 C 10.076188 10.982959 10.710598 9.465838 8.406506 29 C 10.839129 11.845549 11.699432 10.509330 9.368649 30 C 10.323081 11.429519 11.446314 10.350882 9.121095 31 C 8.969715 10.100057 10.178346 9.135330 7.873678 32 H 7.939409 8.388165 8.110577 7.339020 6.830693 33 H 9.098634 10.063155 10.119288 9.214207 8.156432 34 H 5.101224 5.995529 5.840266 4.722353 3.528236 35 H 6.800794 8.069983 8.397442 7.540842 6.166306 36 H 2.928295 4.248914 5.272144 5.287038 4.290768 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244300 9.036268 8.657047 7.382042 6.399445 42 H 11.916422 12.911794 12.736763 11.526086 10.407401 43 H 11.054629 12.213269 12.313024 11.263446 10.001022 44 H 7.088705 8.245798 8.555173 7.777029 6.541175 45 H 5.419251 6.517965 6.812329 6.091333 4.901676 46 H 6.433283 7.420266 7.299570 6.144500 4.914663 47 H 6.774053 7.930384 8.086408 7.124041 5.812603 48 H 7.826012 8.928277 8.927706 7.816110 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617313 5.600734 6.418587 7.181775 7.195454 33 H 3.147781 3.670830 4.079428 4.070092 3.593727 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024511 9.210501 37 H 8.335484 9.140092 10.509883 11.159204 10.518701 38 H 10.049680 10.625031 12.010153 12.843364 12.381227 39 H 8.134263 8.165541 9.447851 10.583811 10.567423 40 H 5.881486 6.107358 7.446188 8.457399 8.301864 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651479 4.732557 5.438116 5.221127 47 H 4.004045 4.723084 5.635245 5.956358 5.402242 48 H 2.662851 3.187453 3.923816 4.232236 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462588 0.000000 33 H 3.094508 4.161867 0.000000 34 H 4.431179 5.025314 4.971960 0.000000 35 H 2.829408 7.117599 4.766678 3.474742 0.000000 36 H 7.850808 8.751251 8.539583 5.213683 5.205115 37 H 9.141918 8.402582 9.278391 5.631278 6.814870 38 H 11.035703 9.148390 10.906001 7.020166 8.938935 39 H 9.429369 7.385244 9.487215 5.010279 8.078600 40 H 7.113861 6.458760 7.565475 2.740221 5.624268 41 H 3.368889 5.262727 4.234581 3.170633 4.520337 42 H 3.389604 7.961759 4.837068 6.929716 6.060440 43 H 2.135748 7.984888 4.096723 6.552636 4.572601 44 H 2.806357 5.153963 2.677125 3.641733 2.557115 45 H 4.104363 4.598882 3.786522 2.554963 3.024759 46 H 4.246114 7.405612 6.244745 2.639682 3.062176 47 H 4.424436 8.587074 6.821995 3.871225 2.512315 48 H 3.062603 7.870494 5.725143 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707964 2.456687 0.000000 39 H 6.301615 4.959075 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472623 0.000000 41 H 8.202914 8.801826 10.083019 7.316507 5.416447 42 H 11.087516 12.242334 13.914912 11.559049 9.475994 43 H 9.723337 11.167056 13.133748 11.532206 9.223527 44 H 6.023978 7.103736 9.055151 8.290406 6.096579 45 H 4.826026 5.525837 7.338667 6.660696 4.587115 46 H 5.803187 6.868341 8.444963 6.372312 4.036969 47 H 5.371113 6.958240 8.858572 7.544015 5.157541 48 H 6.700437 8.105759 9.917396 8.081600 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490533 6.393293 6.056411 4.762142 4.403923 47 H 4.891527 6.870336 5.982149 4.904013 4.822615 48 H 3.550593 5.129145 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9610809585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000045 0.000009 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2484. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2484. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1614 1396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000016 0.000000545 0.000000229 2 9 0.000000321 0.000001071 0.000000628 3 9 -0.000000318 0.000000494 -0.000000035 4 8 -0.000000087 0.000000031 -0.000000121 5 7 0.000000568 -0.000000207 0.000000475 6 7 0.000000618 -0.000000475 0.000000234 7 7 0.000000980 -0.000000399 0.000000535 8 7 -0.000000091 -0.000000036 -0.000000121 9 7 -0.000000390 -0.000002035 -0.000001059 10 6 0.000000822 -0.000000708 0.000000339 11 6 0.000000767 -0.000000092 0.000000599 12 6 0.000000490 0.000000224 0.000000338 13 6 0.000000052 0.000000376 0.000000166 14 6 -0.000000141 0.000000626 0.000000123 15 6 -0.000000541 0.000000796 -0.000000045 16 6 -0.000000287 0.000000334 0.000000085 17 6 -0.000000095 0.000000103 -0.000000069 18 6 -0.000000147 -0.000000054 -0.000000156 19 6 -0.000000621 -0.000001584 -0.000001150 20 6 -0.000000211 -0.000000534 -0.000000387 21 6 -0.000000115 -0.000000743 -0.000000306 22 6 -0.000000003 -0.000001176 -0.000000571 23 6 -0.000000258 -0.000001339 -0.000000673 24 6 -0.000000468 -0.000001148 -0.000000613 25 6 -0.000000352 -0.000000765 -0.000000576 26 6 0.000000019 0.000000558 0.000000251 27 6 -0.000000100 0.000000390 0.000000035 28 6 -0.000000180 0.000000666 0.000000081 29 6 0.000000006 0.000000983 0.000000388 30 6 0.000000154 0.000001121 0.000000548 31 6 0.000000081 0.000000952 0.000000398 32 1 0.000000892 -0.000001023 0.000000254 33 1 0.000000801 0.000000258 0.000000682 34 1 -0.000000105 -0.000000187 -0.000000081 35 1 -0.000000014 0.000000872 0.000000321 36 1 -0.000000022 0.000000124 0.000000013 37 1 0.000000040 -0.000000563 -0.000000199 38 1 -0.000000079 -0.000001231 -0.000000559 39 1 -0.000000603 -0.000001253 -0.000000918 40 1 -0.000000474 -0.000000583 -0.000000588 41 1 -0.000000252 0.000000133 -0.000000114 42 1 -0.000000037 0.000001140 0.000000420 43 1 0.000000260 0.000001396 0.000000725 44 1 0.000000542 0.000000416 0.000000608 45 1 0.000000467 0.000000030 0.000000331 46 1 -0.000000657 0.000000539 -0.000000288 47 1 -0.000000662 0.000000965 -0.000000126 48 1 -0.000000554 0.000000992 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000041 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= -1.73D-11 DEPred=-8.65D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.09107971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27932 0.00000 0.00000 -0.00001 -0.00001 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82540 D7 -2.92467 -0.00000 0.00000 -0.00001 -0.00001 -2.92468 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000027 0.000004 NO Predicted change in Energy=-9.065461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976515 6.695290 2 9 0 -1.994930 10.815076 2.800238 3 9 0 2.386817 9.360410 -0.036210 4 8 0 1.081045 8.426418 4.479420 5 7 0 1.111867 11.203938 5.090597 6 7 0 2.122277 10.931460 5.941117 7 7 0 2.691580 12.622664 4.553013 8 7 0 -0.489689 7.380875 6.490434 9 7 0 3.765496 4.212521 11.970518 10 6 0 3.042675 11.807001 5.579366 11 6 0 1.468313 12.209211 4.271969 12 6 0 -0.110362 10.433900 5.116131 13 6 0 -0.055276 9.193673 4.184158 14 6 0 -1.352880 8.342777 4.378972 15 6 0 -1.366046 7.118864 3.456097 16 6 0 -1.475987 7.894141 5.808413 17 6 0 -2.183969 7.277314 8.050453 18 6 0 -0.864679 7.031810 7.769163 19 6 0 2.980426 4.692585 11.260202 20 6 0 0.122896 6.437262 8.679392 21 6 0 -0.115371 6.360405 10.059260 22 6 0 0.815476 5.786791 10.908720 23 6 0 2.015193 5.282272 10.387345 24 6 0 2.268717 5.360286 9.011660 25 6 0 1.328090 5.933263 8.170915 26 6 0 0.068878 9.646686 2.734785 27 6 0 1.185275 9.289558 1.978180 28 6 0 1.299766 9.720097 0.665688 29 6 0 0.335903 10.505892 0.054374 30 6 0 -0.782582 10.869155 0.796880 31 6 0 -0.895171 10.438623 2.108439 32 1 0 3.999955 11.861914 6.080466 33 1 0 0.813909 12.605647 3.508093 34 1 0 0.898235 7.980054 5.329385 35 1 0 -2.211528 8.977198 4.142402 36 1 0 -2.733969 7.069935 8.957237 37 1 0 -1.029263 6.767102 10.479594 38 1 0 0.623762 5.734298 11.974969 39 1 0 3.197122 4.969666 8.608948 40 1 0 1.518958 5.987374 7.104987 41 1 0 1.958251 8.675593 2.423271 42 1 0 0.459445 10.823653 -0.974770 43 1 0 -1.569415 11.482019 0.371160 44 1 0 -0.941487 11.084443 4.839082 45 1 0 -0.251444 10.109582 6.148630 46 1 0 -0.485097 6.498889 3.638083 47 1 0 -2.260454 6.516998 3.635695 48 1 0 -1.365595 7.427203 2.407755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916189 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634531 4.241103 4.792525 0.000000 5 N 5.441325 3.879322 5.595377 2.844136 0.000000 6 N 5.930911 5.179774 6.186002 3.081551 1.348539 7 N 7.626744 5.320054 5.638807 4.495301 2.190268 8 N 2.553706 5.260897 7.402022 2.757633 4.374968 9 N 9.342828 12.683464 13.136325 9.004430 10.161446 10 C 7.211378 5.838230 6.160410 4.060322 2.081009 11 C 6.590749 4.012936 5.245924 3.808220 1.344537 12 C 4.083937 3.010025 5.825367 2.419677 1.444803 13 C 4.031229 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002813 5.874925 2.437432 3.842868 15 C 3.712543 3.806262 5.595062 2.957218 5.049701 16 C 1.734644 4.224959 7.157571 2.930521 4.262277 17 C 1.713058 6.333740 9.519743 4.973232 5.919600 18 C 2.540648 6.346714 8.770316 4.068560 5.337425 19 C 8.183196 11.567630 12.237234 7.970456 9.162602 20 C 3.979691 7.629868 9.467410 4.744950 6.048035 21 C 4.695275 8.721825 10.824948 6.069138 7.046527 22 C 6.069271 9.946331 11.620299 6.955146 7.955117 23 C 6.759253 10.210641 11.199099 6.757356 7.996104 24 C 6.292592 9.301353 9.893376 5.599368 7.131711 25 C 4.977814 7.982402 8.956738 4.461389 6.108612 26 C 5.260838 2.372493 3.623977 2.357389 3.010433 27 C 6.418394 3.621696 2.346591 2.648033 3.654775 28 C 7.588155 4.075574 1.343024 4.033113 4.670858 29 C 7.835313 3.614989 2.350868 4.945753 5.143240 30 C 6.922380 2.342254 3.607692 4.795954 4.705000 31 C 5.602077 1.352690 4.066142 3.684555 3.675210 32 H 7.998618 6.913351 6.802461 4.783934 3.123112 33 H 6.772252 3.405404 5.056450 4.298929 2.134920 34 H 4.097118 4.775389 5.736800 0.977293 3.239767 35 H 2.843512 2.286069 6.225144 3.355290 4.111252 36 H 2.447741 7.244370 10.599567 6.036988 6.843343 37 H 4.419135 8.734479 11.356804 6.573341 7.301455 38 H 6.765953 10.809604 12.669865 7.977460 8.806236 39 H 7.118197 9.739986 9.730056 5.786183 7.456087 40 H 4.921979 7.361044 7.945265 3.610305 5.606784 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869012 4.502745 2.595523 5.990101 6.112196 43 H 7.364063 2.554662 4.507654 5.765365 5.435043 44 H 4.146960 2.310668 6.149664 3.359328 2.072148 45 H 3.494202 3.840468 6.765643 2.719344 2.043445 46 H 4.204439 4.648768 5.471437 2.622216 5.176638 47 H 3.462223 4.386566 6.570008 3.939971 5.954553 48 H 4.608815 3.468109 4.877587 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441933 6.430430 0.000000 9 N 9.175946 11.265132 7.627344 0.000000 10 C 1.320821 1.357194 5.735698 9.952156 0.000000 11 C 2.201448 1.321481 5.662879 11.335421 2.085588 12 C 2.431634 3.599816 3.369504 10.035459 3.470106 13 C 3.293712 4.408997 2.965445 10.001879 4.286419 14 C 4.606331 5.891128 2.475607 10.044320 5.723871 15 C 5.734074 6.925271 3.169204 10.357360 6.776704 16 C 4.710671 6.426787 1.304369 8.888138 5.981742 17 C 6.028751 8.035910 2.305422 7.756030 7.344532 18 C 5.241271 7.365341 1.377538 6.858447 6.547142 19 C 8.243339 10.390187 6.482229 1.162473 9.104432 20 C 5.629697 7.866661 2.461138 5.389760 6.853420 21 C 6.546809 8.798502 3.730683 4.829848 7.727102 22 C 7.269967 9.520712 4.875018 3.508327 8.342982 23 C 7.189835 9.400973 5.085713 2.591209 8.169728 24 C 6.362990 8.532320 4.248313 3.508925 7.344370 25 C 5.530344 7.726346 2.867738 4.831033 6.645052 26 C 4.018414 4.363596 4.421628 11.335514 4.647802 27 C 4.390750 4.473066 5.177742 11.501333 4.770325 28 C 5.474859 5.047112 6.527004 12.814539 5.615793 29 C 6.166521 5.501608 7.202097 13.905506 6.288484 30 C 5.908068 5.408617 6.683595 13.778461 6.195509 31 C 4.902785 4.859091 5.358742 12.559728 5.424613 32 H 2.100201 2.150279 6.356469 9.657168 1.081898 33 H 3.230222 2.148906 6.155645 12.278805 3.145697 34 H 3.253197 5.037130 1.906143 8.155987 4.393931 35 H 5.082949 6.123601 3.320577 10.941040 6.138346 36 H 6.898658 8.925614 3.349417 7.712828 8.198745 37 H 6.918948 9.124508 4.072009 5.633688 8.123638 38 H 8.103296 10.334936 5.833619 3.490891 9.145085 39 H 6.619335 8.676092 4.888211 3.492344 7.480064 40 H 5.114935 7.205185 2.520750 5.645390 6.206229 41 H 4.182234 4.544551 4.920419 10.692758 4.576311 42 H 7.113798 6.226978 8.275437 14.906962 7.113140 43 H 6.704933 6.078244 7.445181 14.691902 6.964367 44 H 3.259529 3.955646 4.080135 10.965235 4.116267 45 H 2.520535 4.186045 2.760332 9.208991 3.749202 46 H 5.634718 6.959095 2.985604 9.629356 6.662568 47 H 6.634061 7.914751 3.468635 10.540017 7.738550 48 H 6.076982 6.932216 4.175839 11.318512 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552344 0.000000 14 C 4.787473 2.541663 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965562 2.519010 1.503241 2.479220 17 C 7.206922 4.782690 4.811654 3.912250 4.669284 18 C 6.669235 4.379701 4.263924 3.667474 4.342981 19 C 10.374081 8.959089 8.918839 8.913629 9.256495 20 C 7.385860 5.359510 5.276048 4.929758 5.473969 21 C 8.379101 6.405303 6.522872 6.142223 6.763225 22 C 9.258517 7.483774 7.588464 7.339785 7.878771 23 C 9.256316 7.670915 7.620068 7.537318 7.927676 24 C 8.367382 6.824713 6.587911 6.593407 6.867924 25 C 7.389788 5.626418 5.332749 5.231845 5.558195 26 C 3.299680 2.514486 1.523586 2.534743 2.994859 27 C 3.723702 3.582588 2.532686 3.619727 3.661337 28 C 4.385130 4.722756 3.806953 4.766762 4.653961 29 C 4.687404 5.081901 4.350867 5.121835 5.093163 30 C 4.351842 4.392865 3.848359 4.420317 4.634280 31 C 3.660861 3.108401 2.562017 3.123681 3.613683 32 H 3.130574 4.456891 5.211564 6.628142 7.627438 33 H 1.081163 2.855967 3.585262 4.860603 5.904210 34 H 4.396463 2.661598 1.921874 2.470298 3.062324 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125459 5.740528 5.870941 4.948540 5.668876 37 H 8.624909 6.561746 6.816848 6.309126 7.040360 38 H 10.098216 8.346786 8.551322 8.271061 8.857061 39 H 8.614475 7.279908 6.928138 7.069165 7.210647 40 H 6.836652 5.136323 4.614088 4.607226 4.787266 41 H 4.017982 3.823912 2.724595 3.859938 3.813278 42 H 5.519589 6.129900 5.434732 6.172667 6.057266 43 H 4.997291 5.073672 4.697669 5.095516 5.347459 44 H 2.719165 1.091206 2.188448 2.810281 4.221222 45 H 3.299676 1.091393 2.176355 2.732481 4.175700 46 H 6.068394 4.220114 2.782950 2.168384 1.092501 47 H 6.834460 4.707091 3.511156 2.170166 1.092915 48 H 5.862929 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451089 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158041 3.762386 2.485247 3.716610 1.401805 26 C 3.860727 6.240639 5.749266 10.281195 6.755862 27 C 4.868284 7.230037 6.544862 10.512406 7.360060 28 C 6.122626 8.522815 7.897536 11.846697 8.739650 29 C 6.573671 8.983916 8.545677 12.898008 9.538870 30 C 5.869155 8.214593 7.958937 12.719724 9.088210 31 C 4.527863 6.852912 6.606897 11.480069 7.760462 32 H 6.767805 7.946089 7.060189 8.903280 7.156316 33 H 5.721310 7.616524 7.214016 11.287406 8.078911 34 H 2.423588 4.171095 3.155875 7.093487 3.768806 35 H 2.118874 4.261834 4.330350 9.796805 5.699569 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825942 2.737588 2.728296 4.581547 2.162636 38 H 6.862964 5.066169 4.646267 2.673935 3.406736 39 H 6.183324 5.881607 4.632052 2.674487 3.407296 40 H 3.779756 4.033550 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264943 9.746822 6.893308 42 H 7.638031 10.050812 9.622253 13.915455 10.609267 43 H 6.515008 8.776604 8.662070 13.615018 9.866114 44 H 3.376881 5.133313 5.001510 9.872590 6.121861 45 H 2.554101 3.920884 3.531977 8.118930 4.475581 46 H 2.763860 4.791777 4.182572 8.565588 5.078213 47 H 2.689352 4.480405 4.393038 9.430187 5.579032 48 H 3.434340 5.703705 5.399254 10.233859 6.521428 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030039 9.070248 9.022079 7.912753 6.702733 27 C 8.693416 9.600035 9.352067 8.129137 7.045217 28 C 10.076177 10.982948 10.710590 9.465837 8.406507 29 C 10.839117 11.845536 11.699423 10.509328 9.368650 30 C 10.323066 11.429502 11.446302 10.350878 9.121095 31 C 8.969699 10.100039 10.178333 9.135324 7.873676 32 H 7.939353 8.388091 8.110498 7.338954 6.830648 33 H 9.098593 10.063105 10.119239 9.214172 8.156408 34 H 5.101213 5.995517 5.840255 4.722346 3.528232 35 H 6.800786 8.069975 8.397438 7.540843 6.166308 36 H 2.928300 4.248917 5.272142 5.287034 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036258 8.657040 7.382040 6.399445 42 H 11.916410 12.911780 12.736755 11.526085 10.407403 43 H 11.054613 12.213251 12.313011 11.263441 10.001021 44 H 7.088672 8.245759 8.555137 7.777003 6.541158 45 H 5.419214 6.517921 6.812288 6.091302 4.901654 46 H 6.433304 7.420292 7.299599 6.144529 4.914688 47 H 6.774076 7.930412 8.086439 7.124070 5.812627 48 H 7.826024 8.928293 8.927727 7.816133 6.534663 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617311 5.600732 6.418585 7.181773 7.195452 33 H 3.147781 3.670830 4.079426 4.070090 3.593726 34 H 3.193344 3.609400 4.993902 5.875527 5.631666 35 H 2.762218 4.039764 4.996861 5.053541 4.100476 36 H 7.294827 8.306289 9.593965 10.024514 9.210506 37 H 8.335465 9.140077 10.509868 11.159186 10.518681 38 H 10.049660 10.625016 12.010138 12.843346 12.381205 39 H 8.134261 8.165542 9.447854 10.583813 10.567423 40 H 5.881492 6.107365 7.446196 8.457408 8.301872 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651473 4.732552 5.438114 5.221126 47 H 4.004044 4.723080 5.635242 5.956358 5.402244 48 H 2.662849 3.187450 3.923813 4.232236 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431181 5.025299 4.971954 0.000000 35 H 2.829410 7.117598 4.766681 3.474744 0.000000 36 H 7.850813 8.751264 8.539597 5.213687 5.205117 37 H 9.141897 8.402528 9.278346 5.631265 6.814858 38 H 11.035680 9.148307 10.905942 7.020152 8.938924 39 H 9.429367 7.385177 9.487182 5.010274 8.078604 40 H 7.113868 6.458731 7.565465 2.740224 5.624276 41 H 3.368889 5.262725 4.234581 3.170632 4.520335 42 H 3.389604 7.961756 4.837066 6.929717 6.060441 43 H 2.135748 7.984885 4.096721 6.552638 4.572604 44 H 2.806356 5.153964 2.677126 3.641731 2.557117 45 H 4.104363 4.598882 3.786522 2.554958 3.024759 46 H 4.246113 7.405605 6.244742 2.639690 3.062175 47 H 4.424438 8.587070 6.821996 3.871232 2.512316 48 H 3.062603 7.870490 5.725142 3.737178 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305494 0.000000 38 H 4.707970 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801813 10.083006 7.316508 5.416453 42 H 11.087519 12.242317 13.914894 11.559053 9.476003 43 H 9.723343 11.167034 13.133724 11.532206 9.223535 44 H 6.023992 7.103697 9.055105 8.290384 6.096575 45 H 4.826040 5.525796 7.338618 6.660669 4.587106 46 H 5.803182 6.868358 8.444989 6.372344 4.036993 47 H 5.371105 6.958258 8.858601 7.544046 5.157562 48 H 6.700433 8.105766 9.917411 8.081626 5.697170 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529314 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490524 6.393290 6.056411 4.762142 4.403924 47 H 4.891521 6.870336 5.982153 4.904015 4.822616 48 H 3.550588 5.129144 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724288 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9620646337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000049 -0.000009 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2632 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000022 0.000000614 0.000000185 2 9 0.000000307 0.000001038 0.000000639 3 9 -0.000000297 0.000000502 -0.000000048 4 8 -0.000000140 -0.000000039 -0.000000050 5 7 0.000000620 -0.000000036 0.000000315 6 7 0.000000694 -0.000000591 0.000000371 7 7 0.000000834 -0.000000464 0.000000531 8 7 -0.000000247 0.000000073 -0.000000192 9 7 -0.000000483 -0.000002033 -0.000001135 10 6 0.000000809 -0.000000625 0.000000307 11 6 0.000000876 0.000000010 0.000000537 12 6 0.000000362 0.000000093 0.000000433 13 6 0.000000036 0.000000284 0.000000151 14 6 -0.000000152 0.000000579 0.000000155 15 6 -0.000000525 0.000000776 -0.000000146 16 6 -0.000000018 0.000000445 0.000000028 17 6 -0.000000058 0.000000200 0.000000071 18 6 -0.000000166 -0.000000211 -0.000000117 19 6 -0.000000265 -0.000001764 -0.000000827 20 6 -0.000000201 -0.000000535 -0.000000352 21 6 -0.000000094 -0.000000715 -0.000000347 22 6 -0.000000269 -0.000001069 -0.000000537 23 6 -0.000000354 -0.000001314 -0.000000779 24 6 -0.000000423 -0.000001098 -0.000000837 25 6 -0.000000374 -0.000000722 -0.000000574 26 6 0.000000028 0.000000565 0.000000200 27 6 -0.000000179 0.000000462 0.000000088 28 6 -0.000000135 0.000000612 0.000000175 29 6 -0.000000042 0.000000984 0.000000329 30 6 0.000000115 0.000001127 0.000000527 31 6 0.000000227 0.000000878 0.000000530 32 1 0.000000852 -0.000001007 0.000000278 33 1 0.000000830 0.000000215 0.000000718 34 1 -0.000000186 -0.000000041 -0.000000220 35 1 -0.000000002 0.000000854 0.000000319 36 1 -0.000000038 0.000000102 0.000000036 37 1 0.000000031 -0.000000597 -0.000000193 38 1 -0.000000081 -0.000001278 -0.000000524 39 1 -0.000000562 -0.000001289 -0.000000924 40 1 -0.000000465 -0.000000593 -0.000000565 41 1 -0.000000243 0.000000179 -0.000000135 42 1 -0.000000041 0.000001145 0.000000395 43 1 0.000000238 0.000001392 0.000000708 44 1 0.000000601 0.000000439 0.000000571 45 1 0.000000445 0.000000008 0.000000358 46 1 -0.000000675 0.000000526 -0.000000298 47 1 -0.000000658 0.000000971 -0.000000123 48 1 -0.000000554 0.000000950 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000038 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= 0.00D+00 DEPred=-9.07D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.90278967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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 0.000027 0.000004 NO Predicted change in Energy=-9.249015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976562 6.695310 2 9 0 -1.994934 10.815061 2.800225 3 9 0 2.386825 9.360402 -0.036207 4 8 0 1.081052 8.426434 4.479429 5 7 0 1.111859 11.203962 5.090584 6 7 0 2.122269 10.931497 5.941108 7 7 0 2.691562 12.622696 4.552992 8 7 0 -0.489683 7.380881 6.490443 9 7 0 3.765474 4.212447 11.970504 10 6 0 3.042661 11.807043 5.579352 11 6 0 1.468299 12.209231 4.271949 12 6 0 -0.110365 10.433915 5.116124 13 6 0 -0.055272 9.193682 4.184160 14 6 0 -1.352872 8.342782 4.378979 15 6 0 -1.366032 7.118860 3.456115 16 6 0 -1.475977 7.894158 5.808425 17 6 0 -2.183956 7.277355 8.050472 18 6 0 -0.864672 7.031827 7.769175 19 6 0 2.980410 4.692528 11.260192 20 6 0 0.122899 6.437261 8.679399 21 6 0 -0.115376 6.360379 10.059265 22 6 0 0.815464 5.786747 10.908718 23 6 0 2.015184 5.282235 10.387341 24 6 0 2.268715 5.360275 9.011659 25 6 0 1.328094 5.933269 8.170920 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185282 9.289558 1.978183 28 6 0 1.299771 9.720087 0.665687 29 6 0 0.335903 10.505870 0.054366 30 6 0 -0.782586 10.869131 0.796867 31 6 0 -0.895172 10.438610 2.108431 32 1 0 3.999940 11.861969 6.080454 33 1 0 0.813893 12.605655 3.508068 34 1 0 0.898240 7.980070 5.329394 35 1 0 -2.211522 8.977197 4.142404 36 1 0 -2.733954 7.069989 8.957260 37 1 0 -1.029270 6.767068 10.479602 38 1 0 0.623744 5.734234 11.974965 39 1 0 3.197121 4.969660 8.608944 40 1 0 1.518968 5.987399 7.104993 41 1 0 1.958262 8.675603 2.423280 42 1 0 0.459444 10.823623 -0.974781 43 1 0 -1.569422 11.481986 0.371141 44 1 0 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6.333734 9.519743 4.973229 5.919593 18 C 2.540648 6.346717 8.770318 4.068562 5.337437 19 C 8.183197 11.567649 12.237239 7.970468 9.162659 20 C 3.979691 7.629877 9.467412 4.744956 6.048063 21 C 4.695275 8.721845 10.824957 6.069150 7.046573 22 C 6.069271 9.946353 11.620309 6.955160 7.955172 23 C 6.759253 10.210658 11.199103 6.757367 7.996154 24 C 6.292593 9.301360 9.893374 5.599373 7.131747 25 C 4.977814 7.982404 8.956734 4.461391 6.108636 26 C 5.260831 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648034 3.654774 28 C 7.588152 4.075574 1.343024 4.033114 4.670857 29 C 7.835308 3.614989 2.350868 4.945754 5.143241 30 C 6.922372 2.342254 3.607692 4.795954 4.705001 31 C 5.602068 1.352690 4.066142 3.684555 3.675211 32 H 7.998596 6.913352 6.802464 4.783941 3.123112 33 H 6.772229 3.405403 5.056448 4.298930 2.134920 34 H 4.097112 4.775387 5.736800 0.977293 3.239775 35 H 2.843509 2.286066 6.225145 3.355290 4.111251 36 H 2.447740 7.244363 10.599567 6.036985 6.843332 37 H 4.419136 8.734505 11.356818 6.573357 7.301505 38 H 6.765953 10.809631 12.669878 7.977477 8.806298 39 H 7.118198 9.739988 9.730048 5.786185 7.456118 40 H 4.921980 7.361036 7.945254 3.610298 5.606792 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112197 43 H 7.364054 2.554662 4.507654 5.765366 5.435044 44 H 4.146936 2.310669 6.149663 3.359328 2.072148 45 H 3.494177 3.840468 6.765642 2.719343 2.043445 46 H 4.204451 4.648767 5.471443 2.622217 5.176640 47 H 3.462242 4.386562 6.570012 3.939971 5.954553 48 H 4.608826 3.468108 4.877590 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441953 6.430448 0.000000 9 N 9.176021 11.265214 7.627345 0.000000 10 C 1.320821 1.357194 5.735718 9.952244 0.000000 11 C 2.201448 1.321481 5.662895 11.335489 2.085588 12 C 2.431634 3.599816 3.369518 10.035502 3.470106 13 C 3.293714 4.408998 2.965452 10.001897 4.286421 14 C 4.606333 5.891129 2.475606 10.044320 5.723872 15 C 5.734077 6.925274 3.169193 10.357335 6.776708 16 C 4.710670 6.426785 1.304369 8.888139 5.981742 17 C 6.028744 8.035902 2.305422 7.756031 7.344524 18 C 5.241285 7.365355 1.377538 6.858448 6.547157 19 C 8.243410 10.390262 6.482230 1.162473 9.104512 20 C 5.629731 7.866694 2.461138 5.389761 6.853456 21 C 6.546861 8.798554 3.730686 4.829849 7.727157 22 C 7.270031 9.520777 4.875021 3.508327 8.343052 23 C 7.189897 9.401036 5.085714 2.591209 8.169797 24 C 6.363038 8.532366 4.248310 3.508925 7.344422 25 C 5.530376 7.726376 2.867734 4.831033 6.645087 26 C 4.018415 4.363597 4.421632 11.335530 4.647804 27 C 4.390751 4.473067 5.177745 11.501344 4.770326 28 C 5.474860 5.047114 6.527006 12.814549 5.615795 29 C 6.166522 5.501610 7.202099 13.905519 6.288487 30 C 5.908070 5.408619 6.683598 13.778477 6.195511 31 C 4.902786 4.859092 5.358746 12.559745 5.424614 32 H 2.100200 2.150279 6.356490 9.657268 1.081898 33 H 3.230222 2.148906 6.155659 12.278867 3.145697 34 H 3.253209 5.037140 1.906146 8.156001 4.393944 35 H 5.082950 6.123600 3.320579 10.941045 6.138346 36 H 6.898646 8.925601 3.349417 7.712829 8.198733 37 H 6.919002 9.124565 4.072016 5.633688 8.123695 38 H 8.103367 10.335012 5.833623 3.490891 9.145165 39 H 6.619378 8.676134 4.888207 3.492345 7.480113 40 H 5.114950 7.205197 2.520742 5.645390 6.206245 41 H 4.182233 4.544551 4.920422 10.692766 4.576312 42 H 7.113800 6.226981 8.275439 14.906974 7.113143 43 H 6.704935 6.078247 7.445183 14.691920 6.964369 44 H 3.259529 3.955645 4.080148 10.965279 4.116266 45 H 2.520535 4.186045 2.760350 9.209038 3.749201 46 H 5.634723 6.959100 2.985589 9.629323 6.662574 47 H 6.634064 7.914753 3.468621 10.539982 7.738553 48 H 6.076985 6.932219 4.175830 11.318487 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379720 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883102 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965560 2.519009 1.503240 2.479220 17 C 7.206914 4.782683 4.811651 3.912250 4.669287 18 C 6.669247 4.379710 4.263928 3.667474 4.342974 19 C 10.374144 8.959129 8.918856 8.913629 9.256472 20 C 7.385889 5.359532 5.276057 4.929758 5.473955 21 C 8.379148 6.405338 6.522889 6.142227 6.763211 22 C 9.258575 7.483815 7.588483 7.339788 7.878753 23 C 9.256369 7.670951 7.620083 7.537317 7.927654 24 C 8.367420 6.824737 6.587919 6.593403 6.867902 25 C 7.389813 5.626434 5.332753 5.231840 5.558176 26 C 3.299680 2.514486 1.523586 2.534743 2.994861 27 C 3.723701 3.582587 2.532686 3.619729 3.661340 28 C 4.385130 4.722756 3.806953 4.766763 4.653964 29 C 4.687405 5.081902 4.350867 5.121835 5.093163 30 C 4.351843 4.392866 3.848358 4.420316 4.634279 31 C 3.660861 3.108402 2.562016 3.123680 3.613682 32 H 3.130573 4.456891 5.211567 6.628144 7.627443 33 H 1.081163 2.855967 3.585262 4.860601 5.904209 34 H 4.396471 2.661602 1.921874 2.470294 3.062316 35 H 4.899378 2.735876 2.167493 1.093495 2.153894 36 H 8.125446 5.740518 5.870937 4.948540 5.668880 37 H 8.624960 6.561787 6.816871 6.309135 7.040350 38 H 10.098283 8.346833 8.551345 8.271066 8.857043 39 H 8.614508 7.279928 6.928142 7.069158 7.210623 40 H 6.836659 5.136325 4.614082 4.607217 4.787248 41 H 4.017981 3.823911 2.724596 3.859941 3.813283 42 H 5.519590 6.129901 5.434732 6.172667 6.057266 43 H 4.997293 5.073673 4.697669 5.095514 5.347457 44 H 2.719164 1.091206 2.188448 2.810279 4.221221 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068397 4.220115 2.782951 2.168384 1.092501 47 H 6.834460 4.707090 3.511156 2.170166 1.092915 48 H 5.862930 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541118 4.942201 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281209 6.755868 27 C 4.868284 7.230037 6.544864 10.512416 7.360065 28 C 6.122626 8.522814 7.897537 11.846706 8.739654 29 C 6.573670 8.983914 8.545679 12.898019 9.538875 30 C 5.869154 8.214590 7.958939 12.719738 9.088216 31 C 4.527861 6.852909 6.606900 11.480085 7.760469 32 H 6.767806 7.946083 7.060205 8.903371 7.156355 33 H 5.721307 7.616516 7.214026 11.287462 8.078936 34 H 2.423584 4.171092 3.155876 7.093500 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603770 2.939244 37 H 4.825948 2.737583 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183320 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033554 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264946 9.746830 6.893313 42 H 7.638030 10.050810 9.622254 13.915466 10.609271 43 H 6.515005 8.776600 8.662072 13.615034 9.866121 44 H 3.376877 5.133304 5.001519 9.872631 6.121882 45 H 2.554098 3.920875 3.531989 8.118974 4.475607 46 H 2.763860 4.791779 4.182562 8.565556 5.078194 47 H 2.689353 4.480409 4.393028 9.430153 5.579012 48 H 3.434340 5.703707 5.399248 10.233836 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030054 9.070265 9.022092 7.912758 6.702734 27 C 8.693428 9.600048 9.352076 8.129138 7.045216 28 C 10.076189 10.982960 10.710598 9.465837 8.406504 29 C 10.839130 11.845550 11.699432 10.509329 9.368648 30 C 10.323082 11.429520 11.446314 10.350881 9.121094 31 C 8.969716 10.100058 10.178346 9.135329 7.873677 32 H 7.939411 8.388167 8.110575 7.339014 6.830687 33 H 9.098636 10.063157 10.119287 9.214204 8.156428 34 H 5.101225 5.995530 5.840266 4.722352 3.528235 35 H 6.800795 8.069983 8.397442 7.540842 6.166306 36 H 2.928295 4.248914 5.272144 5.287039 4.290769 37 H 1.085026 2.132654 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036268 8.657047 7.382040 6.399443 42 H 11.916423 12.911794 12.736763 11.526085 10.407400 43 H 11.054630 12.213270 12.313024 11.263445 10.001020 44 H 7.088707 8.245800 8.555172 7.777027 6.541173 45 H 5.419254 6.517966 6.812328 6.091331 4.901673 46 H 6.433283 7.420266 7.299570 6.144501 4.914664 47 H 6.774052 7.930384 8.086408 7.124042 5.812604 48 H 7.826012 8.928277 8.927707 7.816111 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617314 5.600735 6.418588 7.181776 7.195455 33 H 3.147780 3.670828 4.079425 4.070090 3.593726 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024511 9.210501 37 H 8.335486 9.140094 10.509885 11.159206 10.518703 38 H 10.049681 10.625033 12.010155 12.843366 12.381228 39 H 8.134261 8.165539 9.447848 10.583808 10.567421 40 H 5.881484 6.107356 7.446185 8.457397 8.301862 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438116 5.221127 47 H 4.004045 4.723084 5.635244 5.956358 5.402242 48 H 2.662851 3.187453 3.923816 4.232236 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462588 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431179 5.025313 4.971959 0.000000 35 H 2.829408 7.117599 4.766678 3.474742 0.000000 36 H 7.850808 8.751252 8.539584 5.213684 5.205115 37 H 9.141920 8.402587 9.278396 5.631280 6.814871 38 H 11.035704 9.148393 10.906004 7.020167 8.938935 39 H 9.429367 7.385236 9.487209 5.010277 8.078599 40 H 7.113859 6.458752 7.565469 2.740218 5.624268 41 H 3.368889 5.262728 4.234579 3.170633 4.520337 42 H 3.389604 7.961760 4.837066 6.929716 6.060440 43 H 2.135748 7.984888 4.096722 6.552636 4.572601 44 H 2.806357 5.153963 2.677126 3.641733 2.557115 45 H 4.104363 4.598881 3.786522 2.554963 3.024759 46 H 4.246114 7.405612 6.244744 2.639682 3.062176 47 H 4.424436 8.587074 6.821994 3.871225 2.512315 48 H 3.062603 7.870494 5.725142 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301616 4.959074 4.305455 0.000000 40 H 4.763427 4.299928 4.958039 2.472622 0.000000 41 H 8.202914 8.801828 10.083020 7.316504 5.416444 42 H 11.087516 12.242336 13.914913 11.559047 9.475992 43 H 9.723337 11.167058 13.133749 11.532204 9.223524 44 H 6.023979 7.103740 9.055154 8.290402 6.096575 45 H 4.826027 5.525841 7.338669 6.660692 4.587111 46 H 5.803186 6.868341 8.444962 6.372314 4.036971 47 H 5.371112 6.958238 8.858571 7.544017 5.157544 48 H 6.700437 8.105759 9.917395 8.081601 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393293 6.056411 4.762142 4.403923 47 H 4.891527 6.870336 5.982149 4.904013 4.822615 48 H 3.550592 5.129145 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303435 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611140203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000051 0.000008 -0.000004 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2460 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2206. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3291 3008. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000109 0.000000565 0.000000247 2 9 0.000000315 0.000001072 0.000000633 3 9 -0.000000329 0.000000499 -0.000000023 4 8 -0.000000083 0.000000036 -0.000000132 5 7 0.000000669 -0.000000252 0.000000575 6 7 0.000000516 -0.000000429 0.000000090 7 7 0.000001077 -0.000000313 0.000000527 8 7 -0.000000099 -0.000000086 0.000000030 9 7 -0.000000442 -0.000002004 -0.000001106 10 6 0.000000811 -0.000000777 0.000000410 11 6 0.000000636 -0.000000193 0.000000611 12 6 0.000000555 0.000000293 0.000000352 13 6 0.000000057 0.000000383 0.000000184 14 6 -0.000000131 0.000000646 0.000000060 15 6 -0.000000541 0.000000784 -0.000000053 16 6 -0.000000218 0.000000302 0.000000101 17 6 -0.000000004 0.000000079 -0.000000061 18 6 -0.000000127 -0.000000034 -0.000000245 19 6 -0.000000329 -0.000001766 -0.000000885 20 6 -0.000000238 -0.000000524 -0.000000378 21 6 -0.000000122 -0.000000717 -0.000000430 22 6 -0.000000180 -0.000001092 -0.000000505 23 6 -0.000000365 -0.000001274 -0.000000773 24 6 -0.000000454 -0.000001132 -0.000000830 25 6 -0.000000446 -0.000000729 -0.000000557 26 6 0.000000003 0.000000553 0.000000268 27 6 -0.000000075 0.000000384 0.000000017 28 6 -0.000000178 0.000000668 0.000000068 29 6 -0.000000006 0.000000984 0.000000406 30 6 0.000000174 0.000001113 0.000000530 31 6 0.000000064 0.000000964 0.000000380 32 1 0.000000910 -0.000001009 0.000000254 33 1 0.000000792 0.000000279 0.000000658 34 1 -0.000000118 -0.000000193 -0.000000077 35 1 -0.000000032 0.000000882 0.000000318 36 1 -0.000000013 0.000000133 -0.000000007 37 1 0.000000066 -0.000000567 -0.000000189 38 1 -0.000000054 -0.000001242 -0.000000515 39 1 -0.000000567 -0.000001281 -0.000000901 40 1 -0.000000468 -0.000000596 -0.000000561 41 1 -0.000000248 0.000000130 -0.000000110 42 1 -0.000000037 0.000001138 0.000000424 43 1 0.000000262 0.000001392 0.000000730 44 1 0.000000530 0.000000408 0.000000596 45 1 0.000000455 0.000000022 0.000000324 46 1 -0.000000651 0.000000537 -0.000000282 47 1 -0.000000671 0.000000965 -0.000000120 48 1 -0.000000554 0.000001000 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000043 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -2.18D-11 DEPred=-9.25D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.21061631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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 0.000028 0.000004 NO Predicted change in Energy=-1.119170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976518 6.695291 2 9 0 -1.994930 10.815073 2.800236 3 9 0 2.386821 9.360414 -0.036208 4 8 0 1.081046 8.426419 4.479420 5 7 0 1.111864 11.203940 5.090597 6 7 0 2.122275 10.931461 5.941116 7 7 0 2.691573 12.622672 4.553016 8 7 0 -0.489688 7.380873 6.490433 9 7 0 3.765493 4.212514 11.970517 10 6 0 3.042671 11.807005 5.579367 11 6 0 1.468307 12.209216 4.271972 12 6 0 -0.110364 10.433899 5.116131 13 6 0 -0.055275 9.193673 4.184158 14 6 0 -1.352879 8.342775 4.378971 15 6 0 -1.366042 7.118862 3.456096 16 6 0 -1.475986 7.894139 5.808412 17 6 0 -2.183967 7.277317 8.050454 18 6 0 -0.864678 7.031811 7.769163 19 6 0 2.980425 4.692579 11.260201 20 6 0 0.122897 6.437261 8.679391 21 6 0 -0.115364 6.360417 10.059261 22 6 0 0.815481 5.786801 10.908721 23 6 0 2.015192 5.282269 10.387344 24 6 0 2.268710 5.360271 9.011657 25 6 0 1.328085 5.933249 8.170913 26 6 0 0.068879 9.646686 2.734785 27 6 0 1.185277 9.289560 1.978181 28 6 0 1.299769 9.720099 0.665689 29 6 0 0.335905 10.505892 0.054375 30 6 0 -0.782582 10.869153 0.796879 31 6 0 -0.895171 10.438622 2.108439 32 1 0 3.999951 11.861920 6.080466 33 1 0 0.813901 12.605652 3.508098 34 1 0 0.898236 7.980054 5.329385 35 1 0 -2.211527 8.977195 4.142400 36 1 0 -2.733966 7.069939 8.957239 37 1 0 -1.029250 6.767126 10.479597 38 1 0 0.623772 5.734319 11.974971 39 1 0 3.197110 4.969640 8.608944 40 1 0 1.518948 5.987351 7.104983 41 1 0 1.958254 8.675596 2.423273 42 1 0 0.459447 10.823654 -0.974770 43 1 0 -1.569415 11.482016 0.371158 44 1 0 -0.941489 11.084441 4.839081 45 1 0 -0.251446 10.109581 6.148630 46 1 0 -0.485093 6.498887 3.638083 47 1 0 -2.260450 6.516995 3.635693 48 1 0 -1.365591 7.427201 2.407754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916187 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634530 4.241103 4.792525 0.000000 5 N 5.441320 3.879322 5.595376 2.844136 0.000000 6 N 5.930907 5.179773 6.185998 3.081550 1.348539 7 N 7.626739 5.320053 5.638810 4.495304 2.190268 8 N 2.553706 5.260897 7.402022 2.757634 4.374969 9 N 9.342828 12.683466 13.136326 9.004431 10.161451 10 C 7.211374 5.838229 6.160408 4.060323 2.081009 11 C 6.590744 4.012936 5.245928 3.808223 1.344537 12 C 4.083933 3.010025 5.825367 2.419677 1.444803 13 C 4.031228 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002813 5.874925 2.437432 3.842868 15 C 3.712545 3.806262 5.595063 2.957218 5.049701 16 C 1.734644 4.224959 7.157571 2.930521 4.262277 17 C 1.713058 6.333738 9.519743 4.973231 5.919597 18 C 2.540648 6.346713 8.770316 4.068559 5.337424 19 C 8.183196 11.567631 12.237235 7.970457 9.162606 20 C 3.979690 7.629868 9.467410 4.744950 6.048035 21 C 4.695275 8.721822 10.824944 6.069134 7.046519 22 C 6.069271 9.946328 11.620296 6.955143 7.955111 23 C 6.759252 10.210642 11.199099 6.757357 7.996107 24 C 6.292592 9.301357 9.893380 5.599373 7.131723 25 C 4.977813 7.982406 8.956742 4.461394 6.108623 26 C 5.260836 2.372493 3.623977 2.357389 3.010433 27 C 6.418394 3.621696 2.346591 2.648033 3.654775 28 C 7.588155 4.075574 1.343024 4.033113 4.670857 29 C 7.835312 3.614989 2.350868 4.945753 5.143240 30 C 6.922379 2.342254 3.607692 4.795954 4.705000 31 C 5.602076 1.352690 4.066142 3.684555 3.675210 32 H 7.998614 6.913350 6.802458 4.783935 3.123112 33 H 6.772247 3.405404 5.056456 4.298933 2.134920 34 H 4.097118 4.775389 5.736800 0.977293 3.239768 35 H 2.843512 2.286069 6.225144 3.355290 4.111252 36 H 2.447741 7.244369 10.599567 6.036987 6.843339 37 H 4.419136 8.734471 11.356797 6.573334 7.301439 38 H 6.765953 10.809599 12.669860 7.977455 8.806225 39 H 7.118197 9.739993 9.730063 5.786192 7.456106 40 H 4.921977 7.361051 7.945273 3.610317 5.606805 41 H 6.555324 4.510779 2.588762 2.249295 3.771408 42 H 8.869012 4.502745 2.595522 5.990101 6.112196 43 H 7.364062 2.554662 4.507654 5.765365 5.435042 44 H 4.146955 2.310668 6.149663 3.359328 2.072148 45 H 3.494197 3.840468 6.765643 2.719344 2.043445 46 H 4.204441 4.648769 5.471439 2.622216 5.176639 47 H 3.462227 4.386566 6.570009 3.939971 5.954553 48 H 4.608818 3.468110 4.877587 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441934 6.430433 0.000000 9 N 9.175952 11.265140 7.627344 0.000000 10 C 1.320821 1.357194 5.735700 9.952164 0.000000 11 C 2.201448 1.321481 5.662881 11.335427 2.085588 12 C 2.431634 3.599816 3.369505 10.035462 3.470106 13 C 3.293711 4.408998 2.965446 10.001880 4.286419 14 C 4.606331 5.891129 2.475607 10.044320 5.723871 15 C 5.734073 6.925273 3.169203 10.357358 6.776704 16 C 4.710670 6.426787 1.304369 8.888138 5.981742 17 C 6.028748 8.035906 2.305422 7.756030 7.344528 18 C 5.241270 7.365341 1.377538 6.858447 6.547142 19 C 8.243345 10.390194 6.482229 1.162473 9.104439 20 C 5.629698 7.866662 2.461138 5.389760 6.853421 21 C 6.546800 8.798492 3.730681 4.829849 7.727093 22 C 7.269961 9.520705 4.875018 3.508328 8.342976 23 C 7.189839 9.400978 5.085713 2.591209 8.169733 24 C 6.363005 8.532336 4.248313 3.508925 7.344387 25 C 5.530358 7.726361 2.867738 4.831033 6.645068 26 C 4.018412 4.363597 4.421628 11.335516 4.647802 27 C 4.390747 4.473069 5.177742 11.501334 4.770324 28 C 5.474856 5.047114 6.527004 12.814540 5.615792 29 C 6.166518 5.501609 7.202097 13.905507 6.288483 30 C 5.908066 5.408618 6.683595 13.778462 6.195508 31 C 4.902783 4.859091 5.358743 12.559729 5.424612 32 H 2.100201 2.150279 6.356471 9.657177 1.081898 33 H 3.230222 2.148906 6.155647 12.278811 3.145697 34 H 3.253197 5.037133 1.906143 8.155988 4.393933 35 H 5.082949 6.123601 3.320577 10.941041 6.138346 36 H 6.898654 8.925609 3.349417 7.712827 8.198741 37 H 6.918931 9.124489 4.072007 5.633689 8.123619 38 H 8.103284 10.334923 5.833617 3.490891 9.145072 39 H 6.619357 8.676117 4.888212 3.492345 7.480091 40 H 5.114960 7.205211 2.520752 5.645390 6.206256 41 H 4.182230 4.544554 4.920419 10.692759 4.576310 42 H 7.113796 6.226979 8.275437 14.906963 7.113138 43 H 6.704932 6.078244 7.445181 14.691903 6.964366 44 H 3.259530 3.955645 4.080136 10.965238 4.116267 45 H 2.520536 4.186045 2.760333 9.208994 3.749202 46 H 5.634717 6.959098 2.985602 9.629353 6.662569 47 H 6.634061 7.914752 3.468634 10.540015 7.738551 48 H 6.076980 6.932218 4.175837 11.318510 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379721 1.552344 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445126 2.965562 2.519010 1.503241 2.479220 17 C 7.206918 4.782687 4.811652 3.912250 4.669286 18 C 6.669234 4.379700 4.263923 3.667474 4.342981 19 C 10.374087 8.959092 8.918840 8.913629 9.256494 20 C 7.385861 5.359510 5.276048 4.929758 5.473968 21 C 8.379092 6.405296 6.522867 6.142222 6.763226 22 C 9.258511 7.483769 7.588461 7.339784 7.878772 23 C 9.256320 7.670917 7.620069 7.537317 7.927674 24 C 8.367396 6.824721 6.587916 6.593408 6.867920 25 C 7.389801 5.626426 5.332754 5.231845 5.558191 26 C 3.299682 2.514486 1.523586 2.534743 2.994860 27 C 3.723705 3.582587 2.532686 3.619728 3.661338 28 C 4.385133 4.722756 3.806953 4.766762 4.653962 29 C 4.687406 5.081901 4.350867 5.121835 5.093163 30 C 4.351843 4.392865 3.848359 4.420317 4.634280 31 C 3.660862 3.108401 2.562017 3.123681 3.613684 32 H 3.130574 4.456891 5.211564 6.628142 7.627438 33 H 1.081163 2.855967 3.585265 4.860604 5.904213 34 H 4.396466 2.661598 1.921875 2.470298 3.062323 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125453 5.740524 5.870940 4.948540 5.668878 37 H 8.624891 6.561733 6.816840 6.309124 7.040362 38 H 10.098204 8.346778 8.551317 8.271059 8.857062 39 H 8.614497 7.279921 6.928146 7.069167 7.210642 40 H 6.836674 5.136339 4.614098 4.607228 4.787260 41 H 4.017986 3.823911 2.724595 3.859939 3.813279 42 H 5.519591 6.129900 5.434732 6.172668 6.057266 43 H 4.997292 5.073672 4.697669 5.095516 5.347460 44 H 2.719163 1.091206 2.188448 2.810280 4.221222 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068397 4.220114 2.782950 2.168384 1.092501 47 H 6.834461 4.707091 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594640 2.534340 1.468778 4.227288 0.000000 21 C 4.719461 3.025745 2.501358 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158042 3.762385 2.485246 3.716610 1.401804 26 C 3.860727 6.240638 5.749265 10.281196 6.755862 27 C 4.868284 7.230037 6.544862 10.512406 7.360060 28 C 6.122626 8.522814 7.897535 11.846698 8.739650 29 C 6.573671 8.983916 8.545677 12.898009 9.538870 30 C 5.869155 8.214592 7.958937 12.719725 9.088210 31 C 4.527863 6.852911 6.606897 11.480070 7.760462 32 H 6.767805 7.946087 7.060189 8.903288 7.156318 33 H 5.721309 7.616519 7.214014 11.287411 8.078911 34 H 2.423587 4.171094 3.155874 7.093488 3.768806 35 H 2.118874 4.261834 4.330350 9.796805 5.699569 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825940 2.737590 2.728295 4.581548 2.162636 38 H 6.862963 5.066170 4.646267 2.673935 3.406736 39 H 6.183324 5.881605 4.632052 2.674487 3.407296 40 H 3.779757 4.033548 2.685833 4.591099 2.151776 41 H 4.885064 7.125893 6.264943 9.746823 6.893308 42 H 7.638031 10.050812 9.622252 13.915456 10.609267 43 H 6.515007 8.776603 8.662070 13.615019 9.866114 44 H 3.376880 5.133309 5.001509 9.872593 6.121861 45 H 2.554100 3.920879 3.531975 8.118932 4.475581 46 H 2.763860 4.791778 4.182572 8.565585 5.078212 47 H 2.689353 4.480407 4.393038 9.430185 5.579031 48 H 3.434340 5.703706 5.399254 10.233857 6.521427 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030035 9.070245 9.022080 7.912758 6.702738 27 C 8.693412 9.600032 9.352068 8.129141 7.045222 28 C 10.076174 10.982945 10.710591 9.465841 8.406511 29 C 10.839113 11.845533 11.699423 10.509332 9.368654 30 C 10.323062 11.429499 11.446302 10.350882 9.121099 31 C 8.969695 10.100036 10.178333 9.135328 7.873680 32 H 7.939343 8.388084 8.110504 7.338973 6.830665 33 H 9.098585 10.063098 10.119243 9.214184 8.156420 34 H 5.101209 5.995514 5.840255 4.722350 3.528237 35 H 6.800785 8.069974 8.397438 7.540844 6.166310 36 H 2.928302 4.248918 5.272141 5.287031 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036255 8.657040 7.382044 6.399449 42 H 11.916406 12.911777 12.736755 11.526088 10.407406 43 H 11.054609 12.213248 12.313012 11.263445 10.001025 44 H 7.088665 8.245754 8.555138 7.777011 6.541166 45 H 5.419206 6.517916 6.812290 6.091311 4.901663 46 H 6.433304 7.420292 7.299597 6.144524 4.914683 47 H 6.774078 7.930414 8.086437 7.124065 5.812621 48 H 7.826024 8.928293 8.927725 7.816129 6.534660 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617310 5.600731 6.418583 7.181771 7.195450 33 H 3.147785 3.670836 4.079433 4.070095 3.593729 34 H 3.193344 3.609400 4.993902 5.875527 5.631666 35 H 2.762218 4.039764 4.996862 5.053541 4.100476 36 H 7.294826 8.306289 9.593965 10.024513 9.210505 37 H 8.335458 9.140070 10.509861 11.159179 10.518674 38 H 10.049655 10.625011 12.010133 12.843341 12.381200 39 H 8.134269 8.165550 9.447861 10.583820 10.567429 40 H 5.881501 6.107374 7.446204 8.457416 8.301880 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991176 4.929693 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651474 4.732554 5.438115 5.221127 47 H 4.004045 4.723081 5.635243 5.956358 5.402244 48 H 2.662849 3.187450 3.923814 4.232236 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431181 5.025301 4.971957 0.000000 35 H 2.829410 7.117598 4.766681 3.474744 0.000000 36 H 7.850812 8.751260 8.539591 5.213686 5.205116 37 H 9.141890 8.402509 9.278329 5.631259 6.814855 38 H 11.035675 9.148293 10.905930 7.020147 8.938923 39 H 9.429374 7.385207 9.487202 5.010282 8.078606 40 H 7.113876 6.458760 7.565486 2.740236 5.624278 41 H 3.368889 5.262723 4.234587 3.170632 4.520336 42 H 3.389604 7.961754 4.837071 6.929717 6.060441 43 H 2.135748 7.984884 4.096723 6.552637 4.572603 44 H 2.806356 5.153964 2.677124 3.641731 2.557117 45 H 4.104363 4.598883 3.786521 2.554959 3.024760 46 H 4.246114 7.405605 6.244746 2.639689 3.062175 47 H 4.424438 8.587070 6.821998 3.871231 2.512315 48 H 3.062603 7.870489 5.725146 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305499 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763415 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801807 10.083001 7.316516 5.416462 42 H 11.087518 12.242310 13.914889 11.559059 9.476010 43 H 9.723342 11.167027 13.133719 11.532212 9.223542 44 H 6.023987 7.103684 9.055097 8.290396 6.096588 45 H 4.826035 5.525782 7.338609 6.660682 4.587122 46 H 5.803184 6.868360 8.444990 6.372337 4.036984 47 H 5.371109 6.958264 8.858605 7.544037 5.157552 48 H 6.700435 8.105767 9.917412 8.081621 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490526 6.393292 6.056412 4.762142 4.403924 47 H 4.891522 6.870337 5.982153 4.904015 4.822616 48 H 3.550588 5.129145 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303432 0.0724287 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9619902185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000056 -0.000006 0.000000 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1609. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1395 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1609. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000092 0.000000593 0.000000192 2 9 0.000000322 0.000001034 0.000000634 3 9 -0.000000287 0.000000496 -0.000000056 4 8 -0.000000141 -0.000000040 -0.000000041 5 7 0.000000610 -0.000000007 0.000000290 6 7 0.000000713 -0.000000599 0.000000442 7 7 0.000000792 -0.000000499 0.000000507 8 7 -0.000000238 0.000000089 -0.000000258 9 7 -0.000000471 -0.000002039 -0.000001125 10 6 0.000000821 -0.000000616 0.000000294 11 6 0.000000891 0.000000049 0.000000510 12 6 0.000000348 0.000000079 0.000000412 13 6 0.000000041 0.000000274 0.000000139 14 6 -0.000000162 0.000000544 0.000000166 15 6 -0.000000533 0.000000794 -0.000000138 16 6 -0.000000088 0.000000490 -0.000000004 17 6 -0.000000114 0.000000209 0.000000079 18 6 -0.000000159 -0.000000211 -0.000000089 19 6 -0.000000366 -0.000001697 -0.000000918 20 6 -0.000000181 -0.000000547 -0.000000353 21 6 -0.000000070 -0.000000736 -0.000000316 22 6 -0.000000215 -0.000001102 -0.000000552 23 6 -0.000000338 -0.000001325 -0.000000766 24 6 -0.000000417 -0.000001102 -0.000000753 25 6 -0.000000366 -0.000000721 -0.000000562 26 6 0.000000042 0.000000566 0.000000180 27 6 -0.000000198 0.000000462 0.000000106 28 6 -0.000000144 0.000000618 0.000000173 29 6 -0.000000023 0.000000978 0.000000321 30 6 0.000000101 0.000001132 0.000000550 31 6 0.000000224 0.000000871 0.000000537 32 1 0.000000847 -0.000001013 0.000000276 33 1 0.000000854 0.000000204 0.000000746 34 1 -0.000000172 -0.000000044 -0.000000219 35 1 0.000000010 0.000000852 0.000000327 36 1 -0.000000056 0.000000096 0.000000044 37 1 0.000000021 -0.000000604 -0.000000187 38 1 -0.000000083 -0.000001281 -0.000000543 39 1 -0.000000570 -0.000001277 -0.000000922 40 1 -0.000000453 -0.000000590 -0.000000576 41 1 -0.000000253 0.000000181 -0.000000133 42 1 -0.000000041 0.000001147 0.000000389 43 1 0.000000236 0.000001397 0.000000702 44 1 0.000000604 0.000000438 0.000000591 45 1 0.000000450 0.000000014 0.000000359 46 1 -0.000000675 0.000000529 -0.000000300 47 1 -0.000000650 0.000000971 -0.000000127 48 1 -0.000000553 0.000000944 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 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= 1.09D-11 DEPred=-1.12D-11 R=-9.75D-01 Trust test=-9.75D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.09604190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 -0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 -0.00000 0.00000 0.00001 0.00001 1.27932 D6 -0.82540 -0.00000 0.00000 0.00001 0.00001 -0.82539 D7 -2.92468 0.00000 0.00000 0.00001 0.00001 -2.92467 D8 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 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-0.00000 0.00000 -0.00000 -0.00000 3.14146 D30 0.92729 0.00000 0.00000 0.00000 0.00000 0.92729 D31 3.04347 0.00000 0.00000 -0.00000 -0.00000 3.04347 D32 -1.12614 -0.00000 0.00000 -0.00000 -0.00000 -1.12614 D33 3.05566 -0.00000 0.00000 0.00000 0.00000 3.05566 D34 -1.11134 0.00000 0.00000 0.00000 0.00000 -1.11134 D35 1.00224 -0.00000 0.00000 0.00000 0.00000 1.00224 D36 -1.13918 -0.00000 0.00000 0.00000 0.00000 -1.13918 D37 0.97700 0.00000 0.00000 0.00000 0.00000 0.97700 D38 3.09058 -0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 -0.00000 0.00000 -0.00000 -0.00000 -1.05419 D40 1.07412 -0.00000 0.00000 -0.00000 -0.00000 1.07412 D41 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D42 3.11861 -0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 -0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 -0.00000 0.00000 -0.00000 -0.00000 1.02810 D45 1.01244 -0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 0.00000 0.00000 -0.00000 -0.00000 -1.07807 D48 -0.01194 -0.00000 0.00000 -0.00000 -0.00000 -0.01194 D49 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D50 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 D51 -1.05699 -0.00000 0.00000 -0.00000 -0.00000 -1.05699 D52 -2.11154 -0.00000 0.00000 -0.00000 -0.00000 -2.11154 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00726 0.00000 0.00000 0.00000 0.00000 1.00726 D55 3.10225 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13042 -0.00000 0.00000 0.00000 0.00000 -1.13042 D58 0.96457 -0.00000 0.00000 0.00000 0.00000 0.96457 D59 3.05524 -0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08693 -0.00000 0.00000 0.00000 0.00000 3.08693 D61 -1.10126 -0.00000 0.00000 0.00000 0.00000 -1.10126 D62 0.98940 -0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36323 -0.00000 0.00000 -0.00002 -0.00002 2.36321 D64 -0.80571 -0.00000 0.00000 -0.00002 -0.00002 -0.80573 D65 -1.77098 0.00000 0.00000 -0.00001 -0.00001 -1.77100 D66 1.34327 -0.00000 0.00000 -0.00002 -0.00002 1.34325 D67 0.30250 0.00000 0.00000 -0.00001 -0.00001 0.30248 D68 -2.86644 -0.00000 0.00000 -0.00002 -0.00002 -2.86645 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10468 -0.00000 0.00000 0.00000 0.00000 3.10468 D72 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02206 D73 2.87557 0.00000 0.00000 0.00004 0.00004 2.87561 D74 -0.26710 0.00000 0.00000 0.00004 0.00004 -0.26706 D75 -0.28164 0.00000 0.00000 0.00004 0.00004 -0.28159 D76 2.85888 0.00000 0.00000 0.00004 0.00004 2.85892 D77 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D78 -0.02909 -0.00000 0.00000 0.00000 0.00000 -0.02909 D79 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D80 3.11357 0.00000 0.00000 0.00000 0.00000 3.11358 D81 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D82 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D83 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D84 3.13968 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0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.236028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976560 6.695310 2 9 0 -1.994934 10.815063 2.800226 3 9 0 2.386823 9.360401 -0.036208 4 8 0 1.081051 8.426434 4.479429 5 7 0 1.111861 11.203960 5.090584 6 7 0 2.122269 10.931495 5.941111 7 7 0 2.691567 12.622690 4.552991 8 7 0 -0.489684 7.380881 6.490443 9 7 0 3.765476 4.212453 11.970504 10 6 0 3.042664 11.807038 5.579354 11 6 0 1.468304 12.209227 4.271948 12 6 0 -0.110365 10.433915 5.116124 13 6 0 -0.055272 9.193682 4.184159 14 6 0 -1.352873 8.342783 4.378980 15 6 0 -1.366034 7.118861 3.456115 16 6 0 -1.475978 7.894158 5.808425 17 6 0 -2.183957 7.277352 8.050472 18 6 0 -0.864672 7.031826 7.769175 19 6 0 2.980412 4.692532 11.260193 20 6 0 0.122898 6.437262 8.679399 21 6 0 -0.115379 6.360374 10.059264 22 6 0 0.815462 5.786743 10.908718 23 6 0 2.015185 5.282238 10.387341 24 6 0 2.268719 5.360283 9.011660 25 6 0 1.328097 5.933276 8.170921 26 6 0 0.068881 9.646684 2.734784 27 6 0 1.185280 9.289557 1.978182 28 6 0 1.299770 9.720087 0.665686 29 6 0 0.335902 10.505870 0.054366 30 6 0 -0.782586 10.869132 0.796868 31 6 0 -0.895173 10.438611 2.108431 32 1 0 3.999942 11.861963 6.080457 33 1 0 0.813899 12.605651 3.508066 34 1 0 0.898239 7.980070 5.329394 35 1 0 -2.211523 8.977199 4.142404 36 1 0 -2.733955 7.069986 8.957259 37 1 0 -1.029275 6.767058 10.479600 38 1 0 0.623739 5.734226 11.974964 39 1 0 3.197127 4.969673 8.608946 40 1 0 1.518973 5.987409 7.104995 41 1 0 1.958261 8.675601 2.423279 42 1 0 0.459442 10.823624 -0.974781 43 1 0 -1.569423 11.481988 0.371142 44 1 0 -0.941492 11.084452 4.839069 45 1 0 -0.251446 10.109604 6.148625 46 1 0 -0.485083 6.498891 3.638106 47 1 0 -2.260440 6.516995 3.635717 48 1 0 -1.365583 7.427192 2.407770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441305 3.879324 5.595376 2.844137 0.000000 6 N 5.930891 5.179775 6.186005 3.081556 1.348539 7 N 7.626723 5.320056 5.638807 4.495302 2.190268 8 N 2.553705 5.260901 7.402024 2.757637 4.374983 9 N 9.342829 12.683484 13.136331 9.004442 10.161503 10 C 7.211358 5.838232 6.160414 4.060326 2.081009 11 C 6.590729 4.012938 5.245921 3.808220 1.344537 12 C 4.083918 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712554 3.806259 5.595065 2.957218 5.049701 16 C 1.734644 4.224956 7.157571 2.930519 4.262276 17 C 1.713058 6.333735 9.519743 4.973230 5.919594 18 C 2.540648 6.346717 8.770318 4.068562 5.337436 19 C 8.183197 11.567648 12.237239 7.970468 9.162655 20 C 3.979691 7.629877 9.467412 4.744956 6.048061 21 C 4.695275 8.721846 10.824958 6.069152 7.046575 22 C 6.069271 9.946354 11.620310 6.955161 7.955172 23 C 6.759254 10.210657 11.199103 6.757366 7.996150 24 C 6.292593 9.301358 9.893372 5.599371 7.131740 25 C 4.977815 7.982402 8.956732 4.461388 6.108629 26 C 5.260832 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648034 3.654774 28 C 7.588152 4.075574 1.343024 4.033114 4.670857 29 C 7.835308 3.614989 2.350868 4.945754 5.143242 30 C 6.922373 2.342254 3.607692 4.795954 4.705002 31 C 5.602069 1.352690 4.066142 3.684555 3.675212 32 H 7.998597 6.913353 6.802467 4.783940 3.123112 33 H 6.772233 3.405405 5.056442 4.298927 2.134920 34 H 4.097112 4.775387 5.736800 0.977293 3.239773 35 H 2.843510 2.286066 6.225145 3.355290 4.111251 36 H 2.447740 7.244364 10.599567 6.036985 6.843334 37 H 4.419136 8.734508 11.356821 6.573360 7.301511 38 H 6.765953 10.809633 12.669880 7.977479 8.806301 39 H 7.118199 9.739985 9.730045 5.786181 7.456108 40 H 4.921981 7.361033 7.945251 3.610292 5.606781 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112198 43 H 7.364055 2.554662 4.507654 5.765366 5.435045 44 H 4.146939 2.310669 6.149663 3.359328 2.072148 45 H 3.494179 3.840468 6.765643 2.719343 2.043445 46 H 4.204450 4.648767 5.471442 2.622217 5.176640 47 H 3.462240 4.386562 6.570011 3.939971 5.954553 48 H 4.608825 3.468107 4.877590 3.358016 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441950 6.430446 0.000000 9 N 9.176015 11.265206 7.627345 0.000000 10 C 1.320821 1.357194 5.735715 9.952235 0.000000 11 C 2.201448 1.321481 5.662893 11.335483 2.085588 12 C 2.431634 3.599816 3.369518 10.035500 3.470106 13 C 3.293715 4.408997 2.965452 10.001896 4.286421 14 C 4.606333 5.891128 2.475606 10.044320 5.723872 15 C 5.734077 6.925272 3.169194 10.357337 6.776707 16 C 4.710670 6.426785 1.304369 8.888139 5.981741 17 C 6.028744 8.035903 2.305422 7.756031 7.344525 18 C 5.241284 7.365353 1.377538 6.858448 6.547155 19 C 8.243404 10.390254 6.482230 1.162473 9.104504 20 C 5.629728 7.866691 2.461138 5.389761 6.853452 21 C 6.546862 8.798556 3.730687 4.829849 7.727158 22 C 7.270030 9.520777 4.875022 3.508328 8.343051 23 C 7.189892 9.401030 5.085714 2.591209 8.169790 24 C 6.363028 8.532355 4.248310 3.508925 7.344411 25 C 5.530367 7.726366 2.867734 4.831033 6.645077 26 C 4.018417 4.363596 4.421632 11.335529 4.647805 27 C 4.390753 4.473066 5.177745 11.501344 4.770328 28 C 5.474862 5.047113 6.527006 12.814548 5.615797 29 C 6.166525 5.501610 7.202099 13.905518 6.288489 30 C 5.908072 5.408620 6.683598 13.778476 6.195513 31 C 4.902788 4.859093 5.358746 12.559744 5.424616 32 H 2.100200 2.150279 6.356486 9.657258 1.081898 33 H 3.230222 2.148906 6.155657 12.278861 3.145697 34 H 3.253208 5.037137 1.906146 8.156000 4.393942 35 H 5.082949 6.123600 3.320579 10.941045 6.138346 36 H 6.898647 8.925603 3.349417 7.712830 8.198734 37 H 6.919007 9.124571 4.072016 5.633688 8.123700 38 H 8.103369 10.335015 5.833623 3.490891 9.145166 39 H 6.619365 8.676118 4.888206 3.492345 7.480097 40 H 5.114937 7.205182 2.520742 5.645390 6.206230 41 H 4.182236 4.544549 4.920422 10.692766 4.576313 42 H 7.113803 6.226981 8.275439 14.906973 7.113145 43 H 6.704937 6.078248 7.445183 14.691919 6.964372 44 H 3.259528 3.955646 4.080148 10.965277 4.116266 45 H 2.520534 4.186045 2.760349 9.209036 3.749201 46 H 5.634723 6.959098 2.985591 9.629325 6.662573 47 H 6.634064 7.914751 3.468622 10.539984 7.738553 48 H 6.076986 6.932218 4.175830 11.318489 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965560 2.519009 1.503241 2.479220 17 C 7.206916 4.782685 4.811652 3.912250 4.669286 18 C 6.669246 4.379711 4.263928 3.667474 4.342974 19 C 10.374138 8.959127 8.918856 8.913629 9.256474 20 C 7.385887 5.359531 5.276057 4.929758 5.473956 21 C 8.379150 6.405341 6.522890 6.142228 6.763210 22 C 9.258575 7.483816 7.588484 7.339788 7.878753 23 C 9.256365 7.670950 7.620082 7.537318 7.927656 24 C 8.367411 6.824733 6.587917 6.593403 6.867904 25 C 7.389805 5.626430 5.332751 5.231839 5.558179 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723699 3.582587 2.532686 3.619728 3.661340 28 C 4.385128 4.722756 3.806953 4.766763 4.653963 29 C 4.687404 5.081902 4.350867 5.121835 5.093163 30 C 4.351843 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562016 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628144 7.627443 33 H 1.081163 2.855967 3.585260 4.860600 5.904207 34 H 4.396468 2.661602 1.921874 2.470294 3.062317 35 H 4.899379 2.735876 2.167493 1.093495 2.153895 36 H 8.125449 5.740520 5.870938 4.948540 5.668879 37 H 8.624967 6.561792 6.816874 6.309136 7.040349 38 H 10.098286 8.346836 8.551347 8.271067 8.857043 39 H 8.614495 7.279921 6.928138 7.069158 7.210626 40 H 6.836646 5.136318 4.614078 4.607216 4.787251 41 H 4.017978 3.823911 2.724596 3.859940 3.813282 42 H 5.519589 6.129900 5.434732 6.172667 6.057266 43 H 4.997294 5.073673 4.697669 5.095514 5.347457 44 H 2.719165 1.091206 2.188448 2.810280 4.221221 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068395 4.220115 2.782951 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240637 5.749269 10.281208 6.755868 27 C 4.868284 7.230037 6.544864 10.512415 7.360065 28 C 6.122626 8.522814 7.897537 11.846706 8.739654 29 C 6.573670 8.983915 8.545679 12.898019 9.538875 30 C 5.869154 8.214590 7.958939 12.719737 9.088216 31 C 4.527861 6.852909 6.606900 11.480084 7.760469 32 H 6.767805 7.946082 7.060203 8.903361 7.156350 33 H 5.721307 7.616519 7.214026 11.287458 8.078935 34 H 2.423584 4.171093 3.155876 7.093499 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033555 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264946 9.746830 6.893312 42 H 7.638030 10.050811 9.622254 13.915465 10.609271 43 H 6.515005 8.776600 8.662072 13.615033 9.866121 44 H 3.376878 5.133307 5.001520 9.872629 6.121882 45 H 2.554098 3.920877 3.531989 8.118972 4.475606 46 H 2.763860 4.791778 4.182563 8.565559 5.078195 47 H 2.689353 4.480408 4.393028 9.430155 5.579013 48 H 3.434340 5.703706 5.399248 10.233838 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070266 9.022091 7.912755 6.702732 27 C 8.693429 9.600049 9.352075 8.129136 7.045214 28 C 10.076190 10.982961 10.710597 9.465834 8.406502 29 C 10.839131 11.845551 11.699431 10.509327 9.368646 30 C 10.323083 11.429521 11.446313 10.350879 9.121092 31 C 8.969718 10.100059 10.178345 9.135327 7.873675 32 H 7.939411 8.388165 8.110567 7.339001 6.830676 33 H 9.098639 10.063158 10.119283 9.214196 8.156421 34 H 5.101226 5.995531 5.840265 4.722349 3.528232 35 H 6.800795 8.069984 8.397442 7.540842 6.166305 36 H 2.928294 4.248913 5.272145 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244302 9.036269 8.657046 7.382038 6.399441 42 H 11.916424 12.911795 12.736762 11.526083 10.407398 43 H 11.054631 12.213271 12.313024 11.263443 10.001019 44 H 7.088710 8.245802 8.555171 7.777023 6.541169 45 H 5.419256 6.517968 6.812327 6.091326 4.901669 46 H 6.433283 7.420267 7.299572 6.144504 4.914667 47 H 6.774051 7.930383 8.086410 7.124045 5.812607 48 H 7.826012 8.928277 8.927708 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617315 5.600737 6.418591 7.181779 7.195457 33 H 3.147777 3.670823 4.079420 4.070086 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024511 9.210502 37 H 8.335489 9.140097 10.509888 11.159209 10.518706 38 H 10.049683 10.625035 12.010157 12.843368 12.381230 39 H 8.134258 8.165535 9.447845 10.583805 10.567417 40 H 5.881480 6.107351 7.446182 8.457394 8.301859 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321366 3.651477 4.732556 5.438115 5.221126 47 H 4.004045 4.723083 5.635244 5.956358 5.402242 48 H 2.662850 3.187453 3.923816 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462590 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431179 5.025311 4.971956 0.000000 35 H 2.829408 7.117599 4.766679 3.474742 0.000000 36 H 7.850809 8.751252 8.539588 5.213684 5.205115 37 H 9.141923 8.402592 9.278403 5.631282 6.814872 38 H 11.035706 9.148394 10.906008 7.020169 8.938936 39 H 9.429364 7.385217 9.487197 5.010274 8.078598 40 H 7.113856 6.458736 7.565457 2.740213 5.624267 41 H 3.368889 5.262729 4.234573 3.170633 4.520337 42 H 3.389604 7.961764 4.837063 6.929716 6.060440 43 H 2.135748 7.984891 4.096722 6.552636 4.572601 44 H 2.806357 5.153963 2.677127 3.641733 2.557115 45 H 4.104363 4.598881 3.786523 2.554963 3.024759 46 H 4.246113 7.405611 6.244740 2.639683 3.062176 47 H 4.424436 8.587073 6.821993 3.871225 2.512315 48 H 3.062602 7.870495 5.725140 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202914 8.801831 10.083022 7.316500 5.416439 42 H 11.087516 12.242339 13.914915 11.559044 9.475988 43 H 9.723338 11.167061 13.133751 11.532201 9.223521 44 H 6.023982 7.103745 9.055157 8.290396 6.096569 45 H 4.826030 5.525847 7.338673 6.660686 4.587103 46 H 5.803185 6.868340 8.444963 6.372317 4.036975 47 H 5.371110 6.958235 8.858570 7.544021 5.157549 48 H 6.700436 8.105758 9.917396 8.081603 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082746 1.772408 0.000000 46 H 3.490531 6.393292 6.056410 4.762142 4.403923 47 H 4.891526 6.870336 5.982149 4.904014 4.822614 48 H 3.550592 5.129144 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9611944967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000058 0.000004 0.000001 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1099 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1107 585. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000066 0.000000585 0.000000205 2 9 0.000000310 0.000001071 0.000000626 3 9 -0.000000327 0.000000506 -0.000000024 4 8 -0.000000085 0.000000052 -0.000000140 5 7 0.000000558 -0.000000253 0.000000528 6 7 0.000000586 -0.000000489 0.000000146 7 7 0.000001036 -0.000000400 0.000000625 8 7 -0.000000149 -0.000000042 -0.000000069 9 7 -0.000000426 -0.000002018 -0.000001090 10 6 0.000000833 -0.000000635 0.000000304 11 6 0.000000785 -0.000000126 0.000000600 12 6 0.000000522 0.000000231 0.000000376 13 6 0.000000023 0.000000363 0.000000153 14 6 -0.000000150 0.000000681 0.000000133 15 6 -0.000000539 0.000000782 -0.000000065 16 6 -0.000000201 0.000000279 0.000000083 17 6 -0.000000036 0.000000103 -0.000000069 18 6 -0.000000136 -0.000000068 -0.000000179 19 6 -0.000000435 -0.000001705 -0.000000982 20 6 -0.000000229 -0.000000518 -0.000000358 21 6 -0.000000109 -0.000000731 -0.000000367 22 6 -0.000000089 -0.000001129 -0.000000543 23 6 -0.000000357 -0.000001286 -0.000000757 24 6 -0.000000466 -0.000001149 -0.000000737 25 6 -0.000000365 -0.000000768 -0.000000550 26 6 0.000000008 0.000000566 0.000000265 27 6 -0.000000093 0.000000401 0.000000026 28 6 -0.000000145 0.000000640 0.000000096 29 6 -0.000000024 0.000000997 0.000000389 30 6 0.000000154 0.000001116 0.000000528 31 6 0.000000094 0.000000949 0.000000410 32 1 0.000000876 -0.000001016 0.000000256 33 1 0.000000769 0.000000265 0.000000649 34 1 -0.000000119 -0.000000196 -0.000000075 35 1 -0.000000014 0.000000858 0.000000318 36 1 -0.000000004 0.000000134 0.000000021 37 1 0.000000046 -0.000000553 -0.000000198 38 1 -0.000000065 -0.000001243 -0.000000537 39 1 -0.000000591 -0.000001269 -0.000000904 40 1 -0.000000480 -0.000000581 -0.000000584 41 1 -0.000000236 0.000000138 -0.000000116 42 1 -0.000000036 0.000001136 0.000000416 43 1 0.000000260 0.000001385 0.000000727 44 1 0.000000532 0.000000421 0.000000577 45 1 0.000000457 0.000000027 0.000000339 46 1 -0.000000653 0.000000527 -0.000000287 47 1 -0.000000669 0.000000965 -0.000000121 48 1 -0.000000554 0.000000994 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000031 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= -2.96D-11 DEPred=-1.24D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.67094457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 -0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -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 0.000019 0.000004 NO Predicted change in Energy=-6.025359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976539 6.695300 2 9 0 -1.994932 10.815066 2.800230 3 9 0 2.386826 9.360411 -0.036205 4 8 0 1.081049 8.426426 4.479425 5 7 0 1.111860 11.203950 5.090592 6 7 0 2.122271 10.931477 5.941113 7 7 0 2.691565 12.622685 4.553008 8 7 0 -0.489686 7.380874 6.490436 9 7 0 3.765485 4.212483 11.970509 10 6 0 3.042664 11.807024 5.579362 11 6 0 1.468300 12.209225 4.271964 12 6 0 -0.110366 10.433906 5.116128 13 6 0 -0.055274 9.193677 4.184158 14 6 0 -1.352876 8.342777 4.378974 15 6 0 -1.366037 7.118860 3.456104 16 6 0 -1.475982 7.894146 5.808417 17 6 0 -2.183961 7.277336 8.050463 18 6 0 -0.864675 7.031818 7.769168 19 6 0 2.980418 4.692555 11.260196 20 6 0 0.122898 6.437261 8.679394 21 6 0 -0.115366 6.360406 10.059263 22 6 0 0.815477 5.786783 10.908720 23 6 0 2.015189 5.282253 10.387342 24 6 0 2.268709 5.360265 9.011656 25 6 0 1.328086 5.933251 8.170914 26 6 0 0.068881 9.646685 2.734785 27 6 0 1.185280 9.289560 1.978183 28 6 0 1.299772 9.720095 0.665689 29 6 0 0.335906 10.505882 0.054371 30 6 0 -0.782583 10.869143 0.796873 31 6 0 -0.895171 10.438616 2.108435 32 1 0 3.999944 11.861944 6.080462 33 1 0 0.813893 12.605656 3.508087 34 1 0 0.898238 7.980060 5.329389 35 1 0 -2.211525 8.977195 4.142401 36 1 0 -2.733959 7.069965 8.957250 37 1 0 -1.029253 6.767112 10.479600 38 1 0 0.623766 5.734292 11.974970 39 1 0 3.197109 4.969636 8.608941 40 1 0 1.518951 5.987361 7.104985 41 1 0 1.958259 8.675601 2.423277 42 1 0 0.459448 10.823641 -0.974774 43 1 0 -1.569418 11.482001 0.371150 44 1 0 -0.941493 11.084445 4.839075 45 1 0 -0.251448 10.109591 6.148628 46 1 0 -0.485087 6.498888 3.638094 47 1 0 -2.260444 6.516993 3.635703 48 1 0 -1.365585 7.427196 2.407761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792525 0.000000 5 N 5.441310 3.879323 5.595375 2.844137 0.000000 6 N 5.930897 5.179774 6.185998 3.081552 1.348539 7 N 7.626728 5.320054 5.638810 4.495306 2.190268 8 N 2.553706 5.260899 7.402023 2.757635 4.374977 9 N 9.342828 12.683475 13.136326 9.004436 10.161476 10 C 7.211364 5.838230 6.160408 4.060325 2.081009 11 C 6.590733 4.012937 5.245927 3.808224 1.344537 12 C 4.083923 3.010026 5.825367 2.419677 1.444803 13 C 4.031223 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712551 3.806260 5.595065 2.957218 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333736 9.519743 4.973229 5.919592 18 C 2.540648 6.346715 8.770316 4.068560 5.337428 19 C 8.183196 11.567639 12.237235 7.970461 9.162630 20 C 3.979691 7.629872 9.467410 4.744952 6.048047 21 C 4.695276 8.721830 10.824947 6.069138 7.046538 22 C 6.069271 9.946338 11.620299 6.955148 7.955134 23 C 6.759253 10.210649 11.199099 6.757361 7.996128 24 C 6.292592 9.301360 9.893377 5.599375 7.131738 25 C 4.977813 7.982406 8.956739 4.461394 6.108633 26 C 5.260833 2.372493 3.623977 2.357389 3.010433 27 C 6.418393 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835310 3.614989 2.350868 4.945753 5.143240 30 C 6.922376 2.342254 3.607692 4.795954 4.705000 31 C 5.602072 1.352690 4.066142 3.684555 3.675211 32 H 7.998604 6.913351 6.802458 4.783938 3.123112 33 H 6.772236 3.405404 5.056455 4.298934 2.134920 34 H 4.097114 4.775389 5.736799 0.977293 3.239772 35 H 2.843511 2.286068 6.225145 3.355290 4.111252 36 H 2.447741 7.244365 10.599567 6.036985 6.843332 37 H 4.419136 8.734483 11.356802 6.573340 7.301459 38 H 6.765954 10.809611 12.669864 7.977461 8.806251 39 H 7.118197 9.739993 9.730058 5.786192 7.456119 40 H 4.921978 7.361048 7.945267 3.610313 5.606808 41 H 6.555324 4.510779 2.588762 2.249295 3.771407 42 H 8.869010 4.502745 2.595522 5.990102 6.112196 43 H 7.364058 2.554662 4.507654 5.765365 5.435043 44 H 4.146944 2.310669 6.149663 3.359328 2.072148 45 H 3.494185 3.840469 6.765642 2.719344 2.043445 46 H 4.204447 4.648768 5.471441 2.622217 5.176640 47 H 3.462237 4.386564 6.570011 3.939971 5.954553 48 H 4.608823 3.468108 4.877589 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430441 0.000000 9 N 9.175983 11.265174 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952200 0.000000 11 C 2.201448 1.321481 5.662888 11.335455 2.085588 12 C 2.431634 3.599816 3.369511 10.035480 3.470106 13 C 3.293712 4.408999 2.965449 10.001887 4.286420 14 C 4.606332 5.891129 2.475606 10.044319 5.723872 15 C 5.734074 6.925274 3.169198 10.357347 6.776706 16 C 4.710670 6.426786 1.304369 8.888138 5.981743 17 C 6.028743 8.035901 2.305422 7.756030 7.344524 18 C 5.241276 7.365346 1.377538 6.858447 6.547147 19 C 8.243374 10.390225 6.482229 1.162473 9.104473 20 C 5.629712 7.866676 2.461138 5.389760 6.853436 21 C 6.546822 8.798514 3.730683 4.829849 7.727115 22 C 7.269987 9.520732 4.875019 3.508328 8.343004 23 C 7.189865 9.401005 5.085713 2.591209 8.169762 24 C 6.363025 8.532356 4.248312 3.508925 7.344409 25 C 5.530371 7.726374 2.867737 4.831033 6.645083 26 C 4.018413 4.363598 4.421630 11.335521 4.647803 27 C 4.390747 4.473069 5.177743 11.501337 4.770324 28 C 5.474856 5.047115 6.527005 12.814542 5.615792 29 C 6.166519 5.501610 7.202098 13.905511 6.288484 30 C 5.908067 5.408619 6.683597 13.778468 6.195509 31 C 4.902784 4.859092 5.358744 12.559736 5.424613 32 H 2.100201 2.150279 6.356481 9.657219 1.081898 33 H 3.230222 2.148906 6.155653 12.278837 3.145697 34 H 3.253203 5.037138 1.906145 8.155993 4.393940 35 H 5.082949 6.123601 3.320578 10.941042 6.138346 36 H 6.898647 8.925601 3.349417 7.712828 8.198733 37 H 6.918953 9.124512 4.072010 5.633689 8.123642 38 H 8.103313 10.334954 5.833619 3.490891 9.145105 39 H 6.619376 8.676136 4.888210 3.492345 7.480112 40 H 5.114966 7.205216 2.520748 5.645390 6.206263 41 H 4.182230 4.544554 4.920420 10.692760 4.576310 42 H 7.113797 6.226980 8.275438 14.906967 7.113139 43 H 6.704933 6.078246 7.445182 14.691910 6.964367 44 H 3.259529 3.955645 4.080142 10.965256 4.116267 45 H 2.520536 4.186044 2.760342 9.209014 3.749202 46 H 5.634719 6.959101 2.985595 9.629338 6.662571 47 H 6.634062 7.914753 3.468628 10.539999 7.738552 48 H 6.076981 6.932219 4.175833 11.318499 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379721 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883103 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503241 2.479220 17 C 7.206913 4.782682 4.811651 3.912250 4.669288 18 C 6.669239 4.379703 4.263925 3.667474 4.342978 19 C 10.374113 8.959108 8.918847 8.913629 9.256483 20 C 7.385872 5.359519 5.276051 4.929758 5.473962 21 C 8.379111 6.405311 6.522874 6.142224 6.763220 22 C 9.258535 7.483786 7.588469 7.339785 7.878764 23 C 9.256342 7.670932 7.620074 7.537317 7.927664 24 C 8.367412 6.824732 6.587919 6.593406 6.867910 25 C 7.389812 5.626433 5.332755 5.231843 5.558183 26 C 3.299682 2.514486 1.523586 2.534744 2.994860 27 C 3.723705 3.582587 2.532686 3.619728 3.661339 28 C 4.385132 4.722756 3.806953 4.766763 4.653963 29 C 4.687406 5.081901 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848359 4.420317 4.634279 31 C 3.660863 3.108402 2.562017 3.123681 3.613683 32 H 3.130573 4.456891 5.211565 6.628143 7.627441 33 H 1.081163 2.855967 3.585265 4.860603 5.904212 34 H 4.396471 2.661601 1.921875 2.470296 3.062319 35 H 4.899380 2.735877 2.167493 1.093495 2.153894 36 H 8.125446 5.740518 5.870937 4.948540 5.668880 37 H 8.624912 6.561750 6.816849 6.309128 7.040359 38 H 10.098232 8.346797 8.551326 8.271061 8.857054 39 H 8.614511 7.279930 6.928147 7.069163 7.210631 40 H 6.836677 5.136339 4.614095 4.607224 4.787251 41 H 4.017985 3.823911 2.724596 3.859940 3.813281 42 H 5.519591 6.129900 5.434732 6.172667 6.057266 43 H 4.997293 5.073673 4.697669 5.095515 5.347458 44 H 2.719163 1.091206 2.188448 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068398 4.220115 2.782950 2.168384 1.092501 47 H 6.834461 4.707090 3.511156 2.170166 1.092915 48 H 5.862931 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541120 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749266 10.281201 6.755864 27 C 4.868284 7.230036 6.544862 10.512409 7.360061 28 C 6.122626 8.522814 7.897536 11.846700 8.739651 29 C 6.573671 8.983915 8.545677 12.898012 9.538871 30 C 5.869155 8.214590 7.958937 12.719730 9.088212 31 C 4.527862 6.852909 6.606898 11.480076 7.760465 32 H 6.767806 7.946082 7.060195 8.903326 7.156334 33 H 5.721308 7.616515 7.214018 11.287435 8.078922 34 H 2.423586 4.171093 3.155874 7.093493 3.768808 35 H 2.118874 4.261834 4.330350 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746825 6.893309 42 H 7.638031 10.050811 9.622252 13.915459 10.609268 43 H 6.515006 8.776601 8.662070 13.615025 9.866117 44 H 3.376878 5.133304 5.001512 9.872610 6.121870 45 H 2.554099 3.920874 3.531980 8.118951 4.475591 46 H 2.763860 4.791780 4.182568 8.565571 5.078204 47 H 2.689353 4.480411 4.393034 9.430170 5.579023 48 H 3.434340 5.703708 5.399252 10.233846 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030041 9.070252 9.022084 7.912759 6.702737 27 C 8.693416 9.600036 9.352070 8.129140 7.045220 28 C 10.076178 10.982949 10.710592 9.465839 8.406509 29 C 10.839118 11.845538 11.699426 10.509332 9.368652 30 C 10.323069 11.429506 11.446307 10.350882 9.121098 31 C 8.969703 10.100044 10.178338 9.135330 7.873680 32 H 7.939367 8.388116 8.110536 7.338998 6.830682 33 H 9.098602 10.063120 10.119263 9.214198 8.156429 34 H 5.101214 5.995519 5.840259 4.722352 3.528238 35 H 6.800789 8.069978 8.397439 7.540844 6.166308 36 H 2.928300 4.248917 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244290 9.036258 8.657042 7.382043 6.399447 42 H 11.916411 12.911783 12.736757 11.526087 10.407404 43 H 11.054616 12.213256 12.313017 11.263446 10.001024 44 H 7.088680 8.245771 8.555154 7.777021 6.541172 45 H 5.419223 6.517935 6.812307 6.091323 4.901671 46 H 6.433295 7.420281 7.299584 6.144512 4.914672 47 H 6.774069 7.930402 8.086423 7.124052 5.812611 48 H 7.826019 8.928286 8.927716 7.816120 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617311 5.600731 6.418583 7.181772 7.195452 33 H 3.147785 3.670835 4.079432 4.070095 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294824 8.306288 9.593964 10.024512 9.210503 37 H 8.335466 9.140077 10.509867 11.159187 10.518683 38 H 10.049663 10.625017 12.010139 12.843349 12.381209 39 H 8.134268 8.165547 9.447857 10.583817 10.567428 40 H 5.881497 6.107369 7.446198 8.457410 8.301874 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321366 3.651477 4.732556 5.438116 5.221127 47 H 4.004045 4.723083 5.635244 5.956358 5.402243 48 H 2.662850 3.187452 3.923815 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462586 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025308 4.971960 0.000000 35 H 2.829409 7.117599 4.766680 3.474743 0.000000 36 H 7.850810 8.751252 8.539584 5.213684 5.205116 37 H 9.141900 8.402532 9.278349 5.631264 6.814861 38 H 11.035685 9.148329 10.905956 7.020153 8.938928 39 H 9.429374 7.385232 9.487214 5.010282 8.078603 40 H 7.113871 6.458769 7.565487 2.740232 5.624274 41 H 3.368889 5.262724 4.234586 3.170632 4.520337 42 H 3.389604 7.961755 4.837071 6.929716 6.060441 43 H 2.135748 7.984886 4.096724 6.552637 4.572602 44 H 2.806357 5.153964 2.677124 3.641733 2.557116 45 H 4.104363 4.598882 3.786521 2.554962 3.024760 46 H 4.246114 7.405608 6.244747 2.639685 3.062175 47 H 4.424437 8.587072 6.821997 3.871228 2.512315 48 H 3.062603 7.870491 5.725146 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801812 10.083005 7.316513 5.416457 42 H 11.087517 12.242318 13.914896 11.559056 9.476004 43 H 9.723339 11.167038 13.133730 11.532211 9.223537 44 H 6.023980 7.103702 9.055118 8.290404 6.096588 45 H 4.826028 5.525800 7.338631 6.660692 4.587124 46 H 5.803187 6.868353 8.444978 6.372323 4.036974 47 H 5.371113 6.958256 8.858593 7.544024 5.157544 48 H 6.700438 8.105765 9.917405 8.081610 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490530 6.393292 6.056411 4.762142 4.403924 47 H 4.891525 6.870336 5.982151 4.904014 4.822615 48 H 3.550591 5.129145 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9616401604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000036 -0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2855 2395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3145 1517. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000081 0.000000573 0.000000210 2 9 0.000000330 0.000001036 0.000000630 3 9 -0.000000289 0.000000493 -0.000000057 4 8 -0.000000132 -0.000000027 -0.000000056 5 7 0.000000653 -0.000000024 0.000000328 6 7 0.000000670 -0.000000565 0.000000416 7 7 0.000000832 -0.000000467 0.000000479 8 7 -0.000000182 0.000000073 -0.000000243 9 7 -0.000000424 -0.000002058 -0.000001084 10 6 0.000000807 -0.000000674 0.000000329 11 6 0.000000803 0.000000005 0.000000511 12 6 0.000000393 0.000000123 0.000000392 13 6 0.000000064 0.000000293 0.000000149 14 6 -0.000000158 0.000000538 0.000000153 15 6 -0.000000539 0.000000799 -0.000000128 16 6 -0.000000140 0.000000487 0.000000039 17 6 -0.000000134 0.000000194 0.000000043 18 6 -0.000000168 -0.000000182 -0.000000112 19 6 -0.000000574 -0.000001577 -0.000001107 20 6 -0.000000190 -0.000000548 -0.000000374 21 6 -0.000000085 -0.000000749 -0.000000263 22 6 -0.000000083 -0.000001162 -0.000000586 23 6 -0.000000254 -0.000001369 -0.000000680 24 6 -0.000000436 -0.000001110 -0.000000621 25 6 -0.000000322 -0.000000741 -0.000000584 26 6 0.000000041 0.000000564 0.000000177 27 6 -0.000000189 0.000000448 0.000000101 28 6 -0.000000157 0.000000632 0.000000159 29 6 -0.000000012 0.000000977 0.000000328 30 6 0.000000108 0.000001132 0.000000559 31 6 0.000000199 0.000000884 0.000000516 32 1 0.000000870 -0.000001016 0.000000280 33 1 0.000000855 0.000000214 0.000000738 34 1 -0.000000168 -0.000000066 -0.000000189 35 1 0.000000006 0.000000860 0.000000325 36 1 -0.000000051 0.000000099 0.000000039 37 1 0.000000013 -0.000000604 -0.000000197 38 1 -0.000000104 -0.000001274 -0.000000565 39 1 -0.000000586 -0.000001252 -0.000000932 40 1 -0.000000459 -0.000000576 -0.000000577 41 1 -0.000000261 0.000000173 -0.000000131 42 1 -0.000000041 0.000001146 0.000000393 43 1 0.000000239 0.000001399 0.000000703 44 1 0.000000593 0.000000427 0.000000606 45 1 0.000000454 0.000000021 0.000000346 46 1 -0.000000670 0.000000534 -0.000000297 47 1 -0.000000650 0.000000968 -0.000000130 48 1 -0.000000554 0.000000948 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000040 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 8.64D-12 DEPred=-6.03D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.44494755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 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D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.600559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976562 6.695312 2 9 0 -1.994934 10.815065 2.800225 3 9 0 2.386819 9.360394 -0.036210 4 8 0 1.081050 8.426435 4.479429 5 7 0 1.111864 11.203960 5.090583 6 7 0 2.122269 10.931497 5.941115 7 7 0 2.691579 12.622680 4.552986 8 7 0 -0.489684 7.380885 6.490445 9 7 0 3.765478 4.212455 11.970503 10 6 0 3.042668 11.807034 5.579356 11 6 0 1.468314 12.209220 4.271941 12 6 0 -0.110363 10.433919 5.116123 13 6 0 -0.055273 9.193685 4.184160 14 6 0 -1.352875 8.342786 4.378982 15 6 0 -1.366038 7.118865 3.456118 16 6 0 -1.475979 7.894162 5.808427 17 6 0 -2.183958 7.277353 8.050473 18 6 0 -0.864673 7.031828 7.769176 19 6 0 2.980414 4.692534 11.260192 20 6 0 0.122898 6.437263 8.679399 21 6 0 -0.115389 6.360352 10.059262 22 6 0 0.815452 5.786721 10.908715 23 6 0 2.015186 5.282239 10.387341 24 6 0 2.268730 5.360307 9.011663 25 6 0 1.328107 5.933299 8.170924 26 6 0 0.068879 9.646684 2.734783 27 6 0 1.185278 9.289555 1.978181 28 6 0 1.299767 9.720082 0.665685 29 6 0 0.335899 10.505865 0.054364 30 6 0 -0.782588 10.869130 0.796866 31 6 0 -0.895174 10.438611 2.108430 32 1 0 3.999945 11.861958 6.080462 33 1 0 0.813914 12.605641 3.508054 34 1 0 0.898238 7.980072 5.329395 35 1 0 -2.211524 8.977203 4.142407 36 1 0 -2.733957 7.069987 8.957261 37 1 0 -1.029295 6.767016 10.479597 38 1 0 0.623721 5.734186 11.974959 39 1 0 3.197147 4.969715 8.608951 40 1 0 1.518991 5.987450 7.105001 41 1 0 1.958258 8.675599 2.423278 42 1 0 0.459439 10.823617 -0.974784 43 1 0 -1.569424 11.481986 0.371140 44 1 0 -0.941489 11.084458 4.839067 45 1 0 -0.251446 10.109609 6.148624 46 1 0 -0.485088 6.498894 3.638108 47 1 0 -2.260444 6.516999 3.635722 48 1 0 -1.365589 7.427195 2.407773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441307 3.879326 5.595377 2.844135 0.000000 6 N 5.930890 5.179778 6.186013 3.081558 1.348539 7 N 7.626727 5.320061 5.638804 4.495296 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374982 9 N 9.342829 12.683485 13.136328 9.004441 10.161501 10 C 7.211358 5.838236 6.160419 4.060324 2.081009 11 C 6.590734 4.012942 5.245915 3.808213 1.344537 12 C 4.083922 3.010026 5.825367 2.419676 1.444803 13 C 4.031222 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002811 5.874926 2.437432 3.842867 15 C 3.712552 3.806258 5.595064 2.957219 5.049701 16 C 1.734643 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519743 4.973230 5.919597 18 C 2.540648 6.346719 8.770317 4.068562 5.337438 19 C 8.183197 11.567649 12.237237 7.970467 9.162653 20 C 3.979691 7.629879 9.467411 4.744956 6.048062 21 C 4.695275 8.721855 10.824964 6.069159 7.046592 22 C 6.069271 9.946362 11.620314 6.955167 7.955186 23 C 6.759254 10.210658 11.199101 6.757366 7.996150 24 C 6.292595 9.301353 9.893363 5.599363 7.131724 25 C 4.977816 7.982396 8.956724 4.461379 6.108611 26 C 5.260833 2.372492 3.623977 2.357390 3.010435 27 C 6.418392 3.621696 2.346591 2.648034 3.654775 28 C 7.588153 4.075574 1.343024 4.033114 4.670859 29 C 7.835309 3.614989 2.350868 4.945754 5.143244 30 C 6.922374 2.342254 3.607692 4.795954 4.705004 31 C 5.602071 1.352690 4.066142 3.684556 3.675214 32 H 7.998596 6.913357 6.802475 4.783939 3.123112 33 H 6.772241 3.405409 5.056428 4.298918 2.134920 34 H 4.097112 4.775387 5.736800 0.977293 3.239771 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447739 7.244366 10.599567 6.036986 6.843337 37 H 4.419135 8.734524 11.356832 6.573373 7.301541 38 H 6.765952 10.809645 12.669888 7.977488 8.806324 39 H 7.118200 9.739974 9.730030 5.786167 7.456079 40 H 4.921983 7.361020 7.945235 3.610272 5.606746 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112201 43 H 7.364056 2.554662 4.507654 5.765366 5.435048 44 H 4.146945 2.310669 6.149662 3.359328 2.072149 45 H 3.494182 3.840467 6.765643 2.719344 2.043445 46 H 4.204448 4.648765 5.471439 2.622217 5.176638 47 H 3.462237 4.386561 6.570010 3.939971 5.954552 48 H 4.608823 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430442 0.000000 9 N 9.176011 11.265198 7.627345 0.000000 10 C 1.320821 1.357194 5.735711 9.952228 0.000000 11 C 2.201448 1.321481 5.662891 11.335478 2.085588 12 C 2.431634 3.599816 3.369519 10.035501 3.470106 13 C 3.293717 4.408995 2.965452 10.001896 4.286421 14 C 4.606333 5.891126 2.475606 10.044320 5.723871 15 C 5.734079 6.925269 3.169194 10.357337 6.776707 16 C 4.710668 6.426784 1.304369 8.888139 5.981740 17 C 6.028743 8.035906 2.305422 7.756032 7.344525 18 C 5.241283 7.365353 1.377538 6.858448 6.547153 19 C 8.243400 10.390248 6.482230 1.162473 9.104498 20 C 5.629727 7.866689 2.461139 5.389761 6.853449 21 C 6.546878 8.798573 3.730689 4.829848 7.727174 22 C 7.270044 9.520791 4.875023 3.508327 8.343064 23 C 7.189889 9.401025 5.085714 2.591209 8.169785 24 C 6.363008 8.532330 4.248309 3.508925 7.344386 25 C 5.530346 7.726341 2.867731 4.831033 6.645051 26 C 4.018422 4.363595 4.421632 11.335528 4.647808 27 C 4.390760 4.473062 5.177745 11.501342 4.770331 28 C 5.474870 5.047111 6.527006 12.814546 5.615802 29 C 6.166532 5.501612 7.202099 13.905516 6.288495 30 C 5.908078 5.408624 6.683598 13.778475 6.195519 31 C 4.902792 4.859095 5.358746 12.559744 5.424620 32 H 2.100200 2.150279 6.356482 9.657249 1.081898 33 H 3.230222 2.148906 6.155656 12.278857 3.145697 34 H 3.253208 5.037131 1.906146 8.155999 4.393938 35 H 5.082949 6.123601 3.320579 10.941045 6.138346 36 H 6.898646 8.925607 3.349417 7.712832 8.198734 37 H 6.919037 9.124605 4.072021 5.633687 8.123732 38 H 8.103392 10.335040 5.833625 3.490891 9.145191 39 H 6.619332 8.676077 4.888204 3.492345 7.480056 40 H 5.114897 7.205138 2.520738 5.645390 6.206185 41 H 4.182242 4.544543 4.920421 10.692763 4.576315 42 H 7.113810 6.226983 8.275438 14.906972 7.113152 43 H 6.704943 6.078254 7.445183 14.691919 6.964378 44 H 3.259527 3.955648 4.080150 10.965279 4.116266 45 H 2.520532 4.186045 2.760350 9.209038 3.749200 46 H 5.634724 6.959092 2.985591 9.629326 6.662571 47 H 6.634064 7.914749 3.468622 10.539983 7.738552 48 H 6.076989 6.932216 4.175831 11.318490 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379715 1.552343 0.000000 14 C 4.787470 2.541662 1.563891 0.000000 15 C 5.883097 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206921 4.782689 4.811653 3.912249 4.669284 18 C 6.669248 4.379714 4.263929 3.667475 4.342973 19 C 10.374134 8.959129 8.918855 8.913629 9.256473 20 C 7.385887 5.359535 5.276058 4.929758 5.473955 21 C 8.379168 6.405357 6.522899 6.142230 6.763207 22 C 9.258590 7.483829 7.588492 7.339790 7.878751 23 C 9.256362 7.670952 7.620083 7.537318 7.927656 24 C 8.367391 6.824724 6.587910 6.593401 6.867907 25 C 7.389784 5.626419 5.332743 5.231837 5.558182 26 C 3.299676 2.514486 1.523586 2.534743 2.994859 27 C 3.723693 3.582587 2.532686 3.619728 3.661339 28 C 4.385123 4.722756 3.806953 4.766762 4.653962 29 C 4.687402 5.081902 4.350867 5.121834 5.093161 30 C 4.351844 4.392866 3.848358 4.420316 4.634277 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211568 6.628143 7.627443 33 H 1.081163 2.855968 3.585255 4.860599 5.904202 34 H 4.396463 2.661602 1.921874 2.470294 3.062318 35 H 4.899379 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.625000 6.561819 6.816889 6.309141 7.040345 38 H 10.098311 8.346856 8.551358 8.271070 8.857039 39 H 8.614461 7.279903 6.928126 7.069154 7.210630 40 H 6.836608 5.136294 4.614061 4.607212 4.787258 41 H 4.017969 3.823911 2.724596 3.859940 3.813282 42 H 5.519588 6.129901 5.434732 6.172666 6.057264 43 H 4.997297 5.073674 4.697669 5.095514 5.347455 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511156 2.170166 1.092915 48 H 5.862925 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975358 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451183 2.423804 25 C 4.158037 3.762392 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749270 10.281208 6.755869 27 C 4.868284 7.230037 6.544864 10.512414 7.360064 28 C 6.122626 8.522814 7.897537 11.846704 8.739653 29 C 6.573670 8.983915 8.545679 12.898018 9.538875 30 C 5.869154 8.214591 7.958940 12.719737 9.088217 31 C 4.527862 6.852911 6.606901 11.480084 7.760470 32 H 6.767802 7.946081 7.060199 8.903353 7.156346 33 H 5.721308 7.616525 7.214029 11.287454 8.078936 34 H 2.423584 4.171093 3.155876 7.093498 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603772 2.939246 37 H 4.825952 2.737578 2.728298 4.581546 2.162637 38 H 6.862970 5.066164 4.646267 2.673935 3.406736 39 H 6.183318 5.881614 4.632053 2.674487 3.407296 40 H 3.779748 4.033559 2.685835 4.591098 2.151776 41 H 4.885065 7.125894 6.264945 9.746828 6.893311 42 H 7.638030 10.050811 9.622254 13.915464 10.609271 43 H 6.515006 8.776602 8.662073 13.615033 9.866122 44 H 3.376881 5.133313 5.001525 9.872632 6.121887 45 H 2.554099 3.920881 3.531993 8.118975 4.475611 46 H 2.763860 4.791777 4.182562 8.565559 5.078195 47 H 2.689352 4.480404 4.393025 9.430154 5.579011 48 H 3.434340 5.703704 5.399248 10.233838 6.521415 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030063 9.070272 9.022091 7.912749 6.702724 27 C 8.693436 9.600055 9.352074 8.129128 7.045205 28 C 10.076197 10.982966 10.710596 9.465827 8.406494 29 C 10.839138 11.845557 11.699431 10.509320 9.368638 30 C 10.323091 11.429527 11.446314 10.350872 9.121085 31 C 8.969726 10.100066 10.178346 9.135321 7.873668 32 H 7.939426 8.388177 8.110559 7.338972 6.830647 33 H 9.098657 10.063173 10.119281 9.214177 8.156402 34 H 5.101233 5.995536 5.840265 4.722342 3.528223 35 H 6.800798 8.069986 8.397442 7.540840 6.166303 36 H 2.928291 4.248912 5.272147 5.287044 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410114 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244308 9.036274 8.657045 7.382030 6.399432 42 H 11.916431 12.911801 12.736762 11.526075 10.407390 43 H 11.054639 12.213278 12.313024 11.263437 10.001012 44 H 7.088727 8.245816 8.555175 7.777015 6.541160 45 H 5.419274 6.517983 6.812330 6.091318 4.901658 46 H 6.433279 7.420264 7.299572 6.144508 4.914671 47 H 6.774044 7.930377 8.086409 7.124051 5.812613 48 H 7.826010 8.928276 8.927709 7.816116 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617319 5.600743 6.418598 7.181788 7.195465 33 H 3.147769 3.670811 4.079408 4.070078 3.593721 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335503 9.140110 10.509900 11.159222 10.518721 38 H 10.049693 10.625044 12.010166 12.843378 12.381240 39 H 8.134245 8.165521 9.447831 10.583792 10.567405 40 H 5.881464 6.107335 7.446166 8.457379 8.301845 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321364 3.651475 4.732553 5.438112 5.221123 47 H 4.004044 4.723083 5.635243 5.956356 5.402241 48 H 2.662850 3.187453 3.923815 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094503 4.161867 0.000000 34 H 4.431180 5.025308 4.971949 0.000000 35 H 2.829408 7.117598 4.766680 3.474741 0.000000 36 H 7.850810 8.751250 8.539596 5.213684 5.205115 37 H 9.141938 8.402623 9.278436 5.631294 6.814878 38 H 11.035717 9.148419 10.906033 7.020177 8.938940 39 H 9.429352 7.385171 9.487166 5.010261 8.078595 40 H 7.113842 6.458688 7.565422 2.740192 5.624262 41 H 3.368889 5.262734 4.234560 3.170632 4.520337 42 H 3.389604 7.961773 4.837055 6.929716 6.060440 43 H 2.135748 7.984899 4.096722 6.552636 4.572601 44 H 2.806357 5.153963 2.677131 3.641734 2.557116 45 H 4.104363 4.598879 3.786525 2.554963 3.024757 46 H 4.246111 7.405610 6.244732 2.639684 3.062175 47 H 4.424435 8.587073 6.821990 3.871226 2.512316 48 H 3.062600 7.870497 5.725134 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707958 2.456686 0.000000 39 H 6.301623 4.959074 4.305455 0.000000 40 H 4.763435 4.299929 4.958038 2.472622 0.000000 41 H 8.202913 8.801842 10.083030 7.316486 5.416421 42 H 11.087516 12.242352 13.914925 11.559031 9.475974 43 H 9.723339 11.167076 13.133762 11.532189 9.223508 44 H 6.023988 7.103773 9.055178 8.290380 6.096549 45 H 4.826034 5.525876 7.338694 6.660669 4.587080 46 H 5.803184 6.868335 8.444958 6.372324 4.036985 47 H 5.371107 6.958223 8.858560 7.544030 5.157562 48 H 6.700434 8.105756 9.917393 8.081607 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490529 6.393288 6.056407 4.762142 4.403924 47 H 4.891525 6.870334 5.982148 4.904015 4.822614 48 H 3.550593 5.129143 4.542108 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612589355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000051 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1614 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2986. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000159 0.000000606 0.000000197 2 9 0.000000274 0.000001085 0.000000650 3 9 -0.000000343 0.000000513 -0.000000011 4 8 -0.000000121 0.000000029 -0.000000125 5 7 0.000000592 -0.000000171 0.000000478 6 7 0.000000629 -0.000000529 0.000000136 7 7 0.000000943 -0.000000344 0.000000558 8 7 -0.000000208 -0.000000040 -0.000000003 9 7 -0.000000449 -0.000002010 -0.000001108 10 6 0.000000818 -0.000000707 0.000000381 11 6 0.000000820 -0.000000117 0.000000601 12 6 0.000000462 0.000000201 0.000000405 13 6 0.000000059 0.000000350 0.000000180 14 6 -0.000000132 0.000000712 0.000000096 15 6 -0.000000512 0.000000739 -0.000000076 16 6 -0.000000037 0.000000259 0.000000067 17 6 0.000000018 0.000000089 -0.000000027 18 6 -0.000000145 -0.000000079 -0.000000211 19 6 -0.000000297 -0.000001795 -0.000000861 20 6 -0.000000243 -0.000000519 -0.000000321 21 6 -0.000000125 -0.000000709 -0.000000434 22 6 -0.000000178 -0.000001081 -0.000000521 23 6 -0.000000391 -0.000001263 -0.000000762 24 6 -0.000000463 -0.000001134 -0.000000866 25 6 -0.000000402 -0.000000755 -0.000000555 26 6 -0.000000013 0.000000562 0.000000305 27 6 -0.000000075 0.000000409 0.000000002 28 6 -0.000000144 0.000000638 0.000000095 29 6 -0.000000045 0.000000998 0.000000405 30 6 0.000000188 0.000001115 0.000000470 31 6 0.000000133 0.000000936 0.000000408 32 1 0.000000889 -0.000001003 0.000000258 33 1 0.000000785 0.000000247 0.000000673 34 1 -0.000000129 -0.000000156 -0.000000124 35 1 -0.000000040 0.000000864 0.000000315 36 1 0.000000016 0.000000133 0.000000009 37 1 0.000000063 -0.000000550 -0.000000199 38 1 -0.000000054 -0.000001241 -0.000000515 39 1 -0.000000572 -0.000001292 -0.000000903 40 1 -0.000000490 -0.000000594 -0.000000570 41 1 -0.000000227 0.000000137 -0.000000119 42 1 -0.000000036 0.000001134 0.000000428 43 1 0.000000257 0.000001386 0.000000736 44 1 0.000000544 0.000000425 0.000000551 45 1 0.000000446 0.000000018 0.000000352 46 1 -0.000000671 0.000000535 -0.000000288 47 1 -0.000000680 0.000000968 -0.000000115 48 1 -0.000000556 0.000001002 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000039 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.68D-11 DEPred=-1.60D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.39908942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D30 0.92729 -0.00000 0.00000 0.00000 0.00000 0.92729 D31 3.04347 -0.00000 0.00000 0.00000 0.00000 3.04347 D32 -1.12614 0.00000 0.00000 0.00000 0.00000 -1.12613 D33 3.05566 0.00000 0.00000 0.00000 0.00000 3.05567 D34 -1.11134 -0.00000 0.00000 0.00000 0.00000 -1.11134 D35 1.00224 0.00000 0.00000 0.00000 0.00000 1.00224 D36 -1.13918 -0.00000 0.00000 0.00000 0.00000 -1.13918 D37 0.97700 -0.00000 0.00000 0.00000 0.00000 0.97700 D38 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D39 -1.05419 0.00000 0.00000 0.00000 0.00000 -1.05419 D40 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D41 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D42 3.11861 0.00000 0.00000 0.00000 0.00000 3.11861 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02810 0.00000 0.00000 0.00000 0.00000 1.02810 D45 1.01243 0.00000 0.00000 0.00000 0.00000 1.01244 D46 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D47 -1.07807 -0.00000 0.00000 0.00000 0.00000 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0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.639955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976545 6.695302 2 9 0 -1.994933 10.815064 2.800229 3 9 0 2.386827 9.360411 -0.036205 4 8 0 1.081050 8.426428 4.479426 5 7 0 1.111858 11.203954 5.090590 6 7 0 2.122271 10.931483 5.941109 7 7 0 2.691559 12.622693 4.553005 8 7 0 -0.489685 7.380874 6.490437 9 7 0 3.765480 4.212471 11.970507 10 6 0 3.042662 11.807032 5.579358 11 6 0 1.468295 12.209230 4.271962 12 6 0 -0.110366 10.433907 5.116128 13 6 0 -0.055273 9.193678 4.184159 14 6 0 -1.352874 8.342777 4.378975 15 6 0 -1.366034 7.118859 3.456106 16 6 0 -1.475980 7.894148 5.808418 17 6 0 -2.183959 7.277342 8.050465 18 6 0 -0.864674 7.031820 7.769169 19 6 0 2.980415 4.692546 11.260195 20 6 0 0.122898 6.437261 8.679395 21 6 0 -0.115365 6.360406 10.059264 22 6 0 0.815477 5.786780 10.908720 23 6 0 2.015187 5.282247 10.387341 24 6 0 2.268707 5.360259 9.011656 25 6 0 1.328085 5.933248 8.170915 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289560 1.978183 28 6 0 1.299773 9.720094 0.665689 29 6 0 0.335907 10.505880 0.054371 30 6 0 -0.782582 10.869139 0.796872 31 6 0 -0.895171 10.438614 2.108434 32 1 0 3.999942 11.861954 6.080457 33 1 0 0.813887 12.605660 3.508087 34 1 0 0.898239 7.980062 5.329390 35 1 0 -2.211524 8.977194 4.142401 36 1 0 -2.733957 7.069973 8.957253 37 1 0 -1.029251 6.767114 10.479602 38 1 0 0.623766 5.734289 11.974970 39 1 0 3.197106 4.969628 8.608940 40 1 0 1.518949 5.987358 7.104985 41 1 0 1.958261 8.675602 2.423279 42 1 0 0.459448 10.823637 -0.974775 43 1 0 -1.569418 11.481997 0.371148 44 1 0 -0.941494 11.084445 4.839074 45 1 0 -0.251447 10.109593 6.148627 46 1 0 -0.485084 6.498887 3.638097 47 1 0 -2.260441 6.516992 3.635705 48 1 0 -1.365582 7.427193 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916179 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792525 0.000000 5 N 5.441306 3.879322 5.595375 2.844138 0.000000 6 N 5.930895 5.179773 6.185995 3.081551 1.348539 7 N 7.626725 5.320052 5.638811 4.495308 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374980 9 N 9.342828 12.683478 13.136328 9.004438 10.161487 10 C 7.211361 5.838229 6.160407 4.060327 2.081009 11 C 6.590729 4.012935 5.245929 3.808227 1.344537 12 C 4.083919 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806261 5.595065 2.957218 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333735 9.519743 4.973229 5.919591 18 C 2.540648 6.346715 8.770317 4.068560 5.337430 19 C 8.183196 11.567642 12.237236 7.970463 9.162640 20 C 3.979691 7.629873 9.467410 4.744953 6.048051 21 C 4.695276 8.721832 10.824947 6.069139 7.046542 22 C 6.069271 9.946340 11.620300 6.955149 7.955140 23 C 6.759253 10.210651 11.199100 6.757362 7.996136 24 C 6.292592 9.301362 9.893378 5.599377 7.131747 25 C 4.977813 7.982408 8.956740 4.461396 6.108641 26 C 5.260832 2.372493 3.623977 2.357389 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945753 5.143239 30 C 6.922374 2.342254 3.607692 4.795954 4.704999 31 C 5.602070 1.352690 4.066142 3.684555 3.675210 32 H 7.998602 6.913349 6.802456 4.783939 3.123112 33 H 6.772231 3.405402 5.056460 4.298937 2.134920 34 H 4.097114 4.775389 5.736799 0.977293 3.239774 35 H 2.843510 2.286068 6.225145 3.355290 4.111252 36 H 2.447741 7.244364 10.599566 6.036984 6.843330 37 H 4.419136 8.734484 11.356802 6.573340 7.301462 38 H 6.765954 10.809613 12.669864 7.977462 8.806257 39 H 7.118197 9.739996 9.730059 5.786194 7.456129 40 H 4.921977 7.361049 7.945268 3.610315 5.606815 41 H 6.555324 4.510779 2.588762 2.249295 3.771407 42 H 8.869009 4.502745 2.595522 5.990102 6.112196 43 H 7.364056 2.554662 4.507654 5.765365 5.435042 44 H 4.146939 2.310669 6.149664 3.359328 2.072148 45 H 3.494182 3.840469 6.765642 2.719343 2.043445 46 H 4.204449 4.648768 5.471442 2.622217 5.176640 47 H 3.462240 4.386564 6.570012 3.939971 5.954553 48 H 4.608825 3.468109 4.877589 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430445 0.000000 9 N 9.175996 11.265190 7.627344 0.000000 10 C 1.320821 1.357194 5.735714 9.952217 0.000000 11 C 2.201448 1.321481 5.662891 11.335467 2.085588 12 C 2.431634 3.599816 3.369513 10.035486 3.470106 13 C 3.293712 4.409000 2.965450 10.001890 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723872 15 C 5.734074 6.925275 3.169196 10.357343 6.776707 16 C 4.710671 6.426787 1.304369 8.888138 5.981744 17 C 6.028744 8.035900 2.305422 7.756030 7.344524 18 C 5.241279 7.365349 1.377538 6.858447 6.547151 19 C 8.243386 10.390239 6.482229 1.162473 9.104488 20 C 5.629719 7.866682 2.461138 5.389760 6.853444 21 C 6.546828 8.798520 3.730683 4.829849 7.727123 22 C 7.269996 9.520741 4.875019 3.508327 8.343014 23 C 7.189876 9.401017 5.085713 2.591209 8.169775 24 C 6.363036 8.532369 4.248312 3.508925 7.344423 25 C 5.530381 7.726384 2.867737 4.831033 6.645094 26 C 4.018411 4.363598 4.421631 11.335524 4.647802 27 C 4.390745 4.473070 5.177744 11.501339 4.770323 28 C 5.474853 5.047115 6.527005 12.814544 5.615791 29 C 6.166516 5.501610 7.202098 13.905513 6.288482 30 C 5.908065 5.408618 6.683597 13.778470 6.195507 31 C 4.902783 4.859091 5.358745 12.559738 5.424611 32 H 2.100201 2.150279 6.356486 9.657239 1.081898 33 H 3.230222 2.148906 6.155656 12.278847 3.145697 34 H 3.253205 5.037142 1.906145 8.155995 4.393943 35 H 5.082950 6.123601 3.320578 10.941043 6.138346 36 H 6.898647 8.925599 3.349417 7.712827 8.198733 37 H 6.918958 9.124516 4.072010 5.633689 8.123647 38 H 8.103322 10.334963 5.833619 3.490891 9.145115 39 H 6.619389 8.676151 4.888210 3.492345 7.480128 40 H 5.114975 7.205226 2.520748 5.645390 6.206274 41 H 4.182227 4.544556 4.920421 10.692762 4.576310 42 H 7.113794 6.226980 8.275438 14.906969 7.113137 43 H 6.704931 6.078244 7.445182 14.691913 6.964365 44 H 3.259530 3.955644 4.080143 10.965262 4.116266 45 H 2.520536 4.186044 2.760344 9.209020 3.749202 46 H 5.634719 6.959103 2.985593 9.629333 6.662573 47 H 6.634062 7.914754 3.468626 10.539994 7.738553 48 H 6.076981 6.932220 4.175832 11.318495 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206911 4.782681 4.811650 3.912250 4.669288 18 C 6.669241 4.379704 4.263925 3.667474 4.342977 19 C 10.374124 8.959114 8.918849 8.913629 9.256479 20 C 7.385877 5.359522 5.276052 4.929758 5.473960 21 C 8.379116 6.405313 6.522875 6.142224 6.763218 22 C 9.258542 7.483790 7.588471 7.339785 7.878761 23 C 9.256352 7.670937 7.620077 7.537317 7.927661 24 C 8.367422 6.824737 6.587921 6.593405 6.867907 25 C 7.389820 5.626437 5.332757 5.231843 5.558180 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619728 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653963 29 C 4.687407 5.081901 4.350867 5.121835 5.093164 30 C 4.351844 4.392866 3.848359 4.420317 4.634279 31 C 3.660862 3.108402 2.562017 3.123681 3.613683 32 H 3.130573 4.456892 5.211565 6.628144 7.627441 33 H 1.081163 2.855967 3.585266 4.860604 5.904213 34 H 4.396474 2.661602 1.921875 2.470296 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125443 5.740516 5.870936 4.948540 5.668881 37 H 8.624915 6.561751 6.816850 6.309128 7.040358 38 H 10.098239 8.346801 8.551328 8.271062 8.857052 39 H 8.614523 7.279936 6.928149 7.069163 7.210627 40 H 6.836686 5.136343 4.614097 4.607223 4.787248 41 H 4.017987 3.823911 2.724596 3.859940 3.813282 42 H 5.519592 6.129900 5.434732 6.172667 6.057267 43 H 4.997292 5.073673 4.697669 5.095515 5.347458 44 H 2.719162 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068400 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281203 6.755865 27 C 4.868284 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573671 8.983914 8.545677 12.898014 9.538872 30 C 5.869154 8.214590 7.958938 12.719732 9.088213 31 C 4.527862 6.852909 6.606898 11.480078 7.760466 32 H 6.767807 7.946083 7.060200 8.903344 7.156343 33 H 5.721308 7.616512 7.214019 11.287444 8.078926 34 H 2.423585 4.171092 3.155875 7.093494 3.768809 35 H 2.118874 4.261834 4.330350 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183322 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746826 6.893310 42 H 7.638031 10.050810 9.622253 13.915461 10.609268 43 H 6.515006 8.776600 8.662070 13.615028 9.866118 44 H 3.376877 5.133302 5.001512 9.872615 6.121872 45 H 2.554099 3.920872 3.531981 8.118957 4.475594 46 H 2.763860 4.791781 4.182567 8.565566 5.078201 47 H 2.689353 4.480412 4.393033 9.430165 5.579021 48 H 3.434340 5.703708 5.399251 10.233843 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070253 9.022086 7.912761 6.702739 27 C 8.693417 9.600037 9.352072 8.129142 7.045221 28 C 10.076178 10.982950 10.710594 9.465841 8.406510 29 C 10.839119 11.845539 11.699428 10.509333 9.368653 30 C 10.323070 11.429508 11.446309 10.350884 9.121099 31 C 8.969704 10.100046 10.178340 9.135332 7.873682 32 H 7.939376 8.388127 8.110552 7.339014 6.830694 33 H 9.098606 10.063126 10.119271 9.214206 8.156435 34 H 5.101214 5.995520 5.840261 4.722354 3.528240 35 H 6.800789 8.069979 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657043 7.382045 6.399449 42 H 11.916412 12.911784 12.736759 11.526089 10.407405 43 H 11.054618 12.213258 12.313019 11.263448 10.001025 44 H 7.088682 8.245775 8.555158 7.777025 6.541175 45 H 5.419226 6.517939 6.812312 6.091328 4.901676 46 H 6.433293 7.420277 7.299579 6.144507 4.914668 47 H 6.774067 7.930399 8.086419 7.124048 5.812607 48 H 7.826018 8.928284 8.927713 7.816116 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617310 5.600730 6.418581 7.181769 7.195449 33 H 3.147787 3.670839 4.079436 4.070098 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294824 8.306287 9.593964 10.024511 9.210502 37 H 8.335467 9.140077 10.509868 11.159188 10.518684 38 H 10.049665 10.625018 12.010140 12.843350 12.381211 39 H 8.134270 8.165549 9.447859 10.583818 10.567430 40 H 5.881498 6.107370 7.446199 8.457411 8.301875 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438116 5.221127 47 H 4.004045 4.723083 5.635244 5.956358 5.402243 48 H 2.662850 3.187452 3.923816 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025311 4.971963 0.000000 35 H 2.829409 7.117599 4.766679 3.474743 0.000000 36 H 7.850809 8.751253 8.539580 5.213683 5.205115 37 H 9.141901 8.402538 9.278351 5.631264 6.814862 38 H 11.035687 9.148340 10.905962 7.020154 8.938928 39 H 9.429376 7.385251 9.487224 5.010284 8.078603 40 H 7.113873 6.458781 7.565495 2.740235 5.624274 41 H 3.368889 5.262723 4.234590 3.170632 4.520337 42 H 3.389604 7.961753 4.837074 6.929716 6.060440 43 H 2.135748 7.984883 4.096724 6.552637 4.572602 44 H 2.806357 5.153964 2.677122 3.641733 2.557115 45 H 4.104363 4.598883 3.786521 2.554962 3.024760 46 H 4.246114 7.405610 6.244749 2.639684 3.062176 47 H 4.424436 8.587073 6.821998 3.871227 2.512315 48 H 3.062603 7.870491 5.725147 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801812 10.083006 7.316515 5.416459 42 H 11.087516 12.242319 13.914898 11.559057 9.476005 43 H 9.723338 11.167039 13.133731 11.532213 9.223537 44 H 6.023977 7.103703 9.055121 8.290409 6.096591 45 H 4.826025 5.525802 7.338635 6.660698 4.587128 46 H 5.803188 6.868351 8.444975 6.372318 4.036970 47 H 5.371115 6.958255 8.858590 7.544019 5.157539 48 H 6.700439 8.105764 9.917403 8.081606 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393293 6.056412 4.762141 4.403924 47 H 4.891526 6.870336 5.982150 4.904013 4.822615 48 H 3.550591 5.129145 4.542112 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614659899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000046 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3123 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 0.000000555 0.000000183 2 9 0.000000377 0.000001025 0.000000596 3 9 -0.000000227 0.000000475 -0.000000114 4 8 -0.000000156 -0.000000044 -0.000000007 5 7 0.000000647 -0.000000073 0.000000354 6 7 0.000000598 -0.000000482 0.000000368 7 7 0.000000949 -0.000000453 0.000000482 8 7 -0.000000329 0.000000202 -0.000000526 9 7 -0.000000562 -0.000001972 -0.000001211 10 6 0.000000841 -0.000000678 0.000000337 11 6 0.000000705 -0.000000068 0.000000574 12 6 0.000000400 0.000000145 0.000000387 13 6 0.000000008 0.000000328 0.000000046 14 6 -0.000000204 0.000000523 0.000000242 15 6 -0.000000540 0.000000831 -0.000000106 16 6 -0.000000027 0.000000420 0.000000109 17 6 -0.000000309 0.000000211 0.000000106 18 6 -0.000000082 -0.000000166 -0.000000154 19 6 -0.000000170 -0.000001815 -0.000000742 20 6 -0.000000127 -0.000000594 -0.000000330 21 6 -0.000000113 -0.000000747 -0.000000225 22 6 -0.000000260 -0.000001096 -0.000000546 23 6 -0.000000381 -0.000001294 -0.000000795 24 6 -0.000000412 -0.000001088 -0.000000781 25 6 -0.000000347 -0.000000708 -0.000000651 26 6 0.000000093 0.000000574 0.000000078 27 6 -0.000000337 0.000000482 0.000000222 28 6 -0.000000146 0.000000589 0.000000252 29 6 0.000000018 0.000000996 0.000000242 30 6 0.000000005 0.000001156 0.000000658 31 6 0.000000282 0.000000788 0.000000623 32 1 0.000000866 -0.000001015 0.000000270 33 1 0.000000859 0.000000232 0.000000725 34 1 -0.000000112 -0.000000067 -0.000000204 35 1 0.000000040 0.000000836 0.000000332 36 1 -0.000000083 0.000000084 0.000000078 37 1 0.000000019 -0.000000619 -0.000000195 38 1 -0.000000088 -0.000001288 -0.000000528 39 1 -0.000000542 -0.000001267 -0.000000925 40 1 -0.000000450 -0.000000576 -0.000000564 41 1 -0.000000272 0.000000186 -0.000000156 42 1 -0.000000036 0.000001159 0.000000356 43 1 0.000000230 0.000001416 0.000000680 44 1 0.000000621 0.000000418 0.000000640 45 1 0.000000472 0.000000044 0.000000304 46 1 -0.000000687 0.000000540 -0.000000309 47 1 -0.000000636 0.000000964 -0.000000142 48 1 -0.000000554 0.000000930 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000062 Search for a local minimum. Step number 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= 5.14D-11 DEPred=-1.64D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-6.33505036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11180 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91396 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00001 0.00001 -3.10846 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04393 D14 -1.56101 -0.00000 0.00000 -0.00002 -0.00002 -1.56103 D15 2.57660 -0.00000 0.00000 -0.00002 -0.00002 2.57658 D16 0.53645 -0.00000 0.00000 -0.00002 -0.00002 0.53643 D17 1.54052 -0.00000 0.00000 -0.00002 -0.00002 1.54050 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60508 D19 -2.64520 -0.00000 0.00000 -0.00002 -0.00002 -2.64522 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 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0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.792245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976558 6.695311 2 9 0 -1.994934 10.815068 2.800227 3 9 0 2.386814 9.360389 -0.036212 4 8 0 1.081048 8.426434 4.479428 5 7 0 1.111868 11.203957 5.090584 6 7 0 2.122269 10.931493 5.941120 7 7 0 2.691591 12.622667 4.552985 8 7 0 -0.489686 7.380888 6.490445 9 7 0 3.765483 4.212466 11.970504 10 6 0 3.042673 11.807024 5.579359 11 6 0 1.468325 12.209211 4.271938 12 6 0 -0.110362 10.433919 5.116122 13 6 0 -0.055275 9.193685 4.184160 14 6 0 -1.352877 8.342789 4.378983 15 6 0 -1.366044 7.118868 3.456118 16 6 0 -1.475981 7.894163 5.808428 17 6 0 -2.183961 7.277348 8.050472 18 6 0 -0.864675 7.031827 7.769176 19 6 0 2.980418 4.692543 11.260193 20 6 0 0.122897 6.437264 8.679399 21 6 0 -0.115397 6.360337 10.059259 22 6 0 0.815446 5.786709 10.908713 23 6 0 2.015188 5.282245 10.387342 24 6 0 2.268739 5.360328 9.011666 25 6 0 1.328115 5.933317 8.170927 26 6 0 0.068877 9.646684 2.734783 27 6 0 1.185274 9.289553 1.978180 28 6 0 1.299763 9.720079 0.665684 29 6 0 0.335897 10.505865 0.054363 30 6 0 -0.782589 10.869131 0.796866 31 6 0 -0.895175 10.438612 2.108431 32 1 0 3.999949 11.861947 6.080468 33 1 0 0.813929 12.605632 3.508047 34 1 0 0.898237 7.980073 5.329394 35 1 0 -2.211526 8.977207 4.142410 36 1 0 -2.733960 7.069980 8.957258 37 1 0 -1.029310 6.766987 10.479593 38 1 0 0.623709 5.734161 11.974955 39 1 0 3.197163 4.969750 8.608956 40 1 0 1.519005 5.987480 7.105005 41 1 0 1.958254 8.675595 2.423277 42 1 0 0.459436 10.823616 -0.974785 43 1 0 -1.569425 11.481988 0.371141 44 1 0 -0.941485 11.084461 4.839066 45 1 0 -0.251445 10.109611 6.148623 46 1 0 -0.485094 6.498896 3.638106 47 1 0 -2.260450 6.517003 3.635723 48 1 0 -1.365596 7.427199 2.407773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916182 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634527 4.241102 4.792526 0.000000 5 N 5.441313 3.879328 5.595378 2.844133 0.000000 6 N 5.930893 5.179780 6.186020 3.081559 1.348539 7 N 7.626733 5.320064 5.638801 4.495290 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374979 9 N 9.342830 12.683483 13.136327 9.004440 10.161492 10 C 7.211362 5.838239 6.160423 4.060322 2.081009 11 C 6.590742 4.012945 5.245909 3.808207 1.344537 12 C 4.083928 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002810 5.874925 2.437432 3.842867 15 C 3.712548 3.806256 5.595063 2.957220 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333740 9.519743 4.973231 5.919601 18 C 2.540648 6.346720 8.770317 4.068563 5.337438 19 C 8.183198 11.567648 12.237235 7.970466 9.162645 20 C 3.979691 7.629879 9.467410 4.744956 6.048060 21 C 4.695274 8.721860 10.824967 6.069164 7.046600 22 C 6.069270 9.946365 11.620317 6.955170 7.955191 23 C 6.759255 10.210657 11.199100 6.757365 7.996143 24 C 6.292595 9.301347 9.893357 5.599356 7.131706 25 C 4.977817 7.982390 8.956717 4.461371 6.108593 26 C 5.260834 2.372492 3.623977 2.357390 3.010436 27 C 6.418393 3.621696 2.346591 2.648033 3.654776 28 C 7.588153 4.075574 1.343024 4.033113 4.670860 29 C 7.835310 3.614989 2.350868 4.945754 5.143246 30 C 6.922376 2.342254 3.607692 4.795954 4.705006 31 C 5.602073 1.352690 4.066142 3.684555 3.675216 32 H 7.998599 6.913360 6.802482 4.783938 3.123112 33 H 6.772250 3.405413 5.056416 4.298910 2.134920 34 H 4.097113 4.775387 5.736800 0.977293 3.239768 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447739 7.244369 10.599567 6.036987 6.843342 37 H 4.419134 8.734533 11.356839 6.573382 7.301560 38 H 6.765951 10.809650 12.669894 7.977494 8.806335 39 H 7.118201 9.739966 9.730020 5.786156 7.456053 40 H 4.921985 7.361011 7.945224 3.610257 5.606717 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112202 43 H 7.364059 2.554662 4.507654 5.765366 5.435050 44 H 4.146954 2.310669 6.149662 3.359328 2.072149 45 H 3.494189 3.840466 6.765644 2.719344 2.043444 46 H 4.204445 4.648763 5.471436 2.622218 5.176637 47 H 3.462231 4.386561 6.570009 3.939972 5.954552 48 H 4.608819 3.468103 4.877589 3.358019 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441944 6.430437 0.000000 9 N 9.175999 11.265182 7.627346 0.000000 10 C 1.320821 1.357194 5.735706 9.952211 0.000000 11 C 2.201448 1.321481 5.662887 11.335466 2.085588 12 C 2.431634 3.599816 3.369518 10.035498 3.470106 13 C 3.293719 4.408993 2.965451 10.001895 4.286421 14 C 4.606333 5.891125 2.475606 10.044321 5.723871 15 C 5.734080 6.925267 3.169196 10.357342 6.776706 16 C 4.710667 6.426783 1.304369 8.888140 5.981738 17 C 6.028744 8.035910 2.305422 7.756033 7.344526 18 C 5.241280 7.365351 1.377538 6.858449 6.547150 19 C 8.243389 10.390233 6.482231 1.162473 9.104483 20 C 5.629721 7.866683 2.461139 5.389762 6.853442 21 C 6.546884 8.798580 3.730690 4.829849 7.727180 22 C 7.270046 9.520794 4.875025 3.508328 8.343066 23 C 7.189879 9.401013 5.085715 2.591209 8.169771 24 C 6.362986 8.532304 4.248308 3.508925 7.344358 25 C 5.530324 7.726317 2.867731 4.831033 6.645026 26 C 4.018426 4.363594 4.421631 11.335527 4.647811 27 C 4.390765 4.473060 5.177744 11.501341 4.770334 28 C 5.474876 5.047109 6.527005 12.814545 5.615807 29 C 6.166538 5.501613 7.202098 13.905515 6.288500 30 C 5.908082 5.408627 6.683597 13.778474 6.195524 31 C 4.902796 4.859098 5.358745 12.559743 5.424624 32 H 2.100200 2.150279 6.356476 9.657229 1.081898 33 H 3.230222 2.148906 6.155652 12.278847 3.145697 34 H 3.253206 5.037124 1.906145 8.155998 4.393934 35 H 5.082949 6.123602 3.320578 10.941045 6.138346 36 H 6.898648 8.925612 3.349417 7.712833 8.198737 37 H 6.919054 9.124625 4.072023 5.633687 8.123750 38 H 8.103401 10.335052 5.833627 3.490891 9.145201 39 H 6.619299 8.676038 4.888203 3.492346 7.480016 40 H 5.114863 7.205100 2.520735 5.645390 6.206147 41 H 4.182248 4.544537 4.920420 10.692762 4.576317 42 H 7.113817 6.226985 8.275438 14.906970 7.113158 43 H 6.704947 6.078258 7.445183 14.691917 6.964383 44 H 3.259526 3.955649 4.080150 10.965276 4.116267 45 H 2.520529 4.186045 2.760349 9.209035 3.749199 46 H 5.634726 6.959088 2.985594 9.629332 6.662569 47 H 6.634065 7.914747 3.468623 10.539988 7.738551 48 H 6.076991 6.932214 4.175832 11.318494 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379713 1.552344 0.000000 14 C 4.787469 2.541662 1.563891 0.000000 15 C 5.883095 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965563 2.519010 1.503240 2.479220 17 C 7.206926 4.782694 4.811655 3.912249 4.669282 18 C 6.669248 4.379716 4.263930 3.667475 4.342973 19 C 10.374124 8.959126 8.918854 8.913630 9.256478 20 C 7.385883 5.359535 5.276058 4.929758 5.473957 21 C 8.379176 6.405365 6.522904 6.142232 6.763207 22 C 9.258594 7.483835 7.588495 7.339792 7.878751 23 C 9.256353 7.670949 7.620082 7.537318 7.927659 24 C 8.367370 6.824713 6.587904 6.593400 6.867912 25 C 7.389764 5.626408 5.332736 5.231836 5.558187 26 C 3.299673 2.514487 1.523586 2.534743 2.994858 27 C 3.723688 3.582587 2.532686 3.619728 3.661338 28 C 4.385118 4.722756 3.806953 4.766762 4.653960 29 C 4.687400 5.081902 4.350867 5.121834 5.093160 30 C 4.351845 4.392866 3.848358 4.420316 4.634275 31 C 3.660863 3.108402 2.562016 3.123680 3.613679 32 H 3.130574 4.456891 5.211568 6.628142 7.627443 33 H 1.081163 2.855968 3.585251 4.860598 5.904198 34 H 4.396456 2.661601 1.921875 2.470295 3.062320 35 H 4.899380 2.735876 2.167493 1.093495 2.153894 36 H 8.125461 5.740530 5.870941 4.948539 5.668874 37 H 8.625020 6.561835 6.816898 6.309144 7.040343 38 H 10.098323 8.346866 8.551364 8.271072 8.857038 39 H 8.614430 7.279887 6.928116 7.069153 7.210638 40 H 6.836576 5.136274 4.614048 4.607210 4.787266 41 H 4.017962 3.823911 2.724596 3.859940 3.813281 42 H 5.519586 6.129901 5.434732 6.172666 6.057263 43 H 4.997299 5.073673 4.697669 5.095514 5.347454 44 H 2.719170 1.091206 2.188448 2.810282 4.221223 45 H 3.299679 1.091393 2.176355 2.732479 4.175699 46 H 6.068384 4.220115 2.782950 2.168384 1.092501 47 H 6.834455 4.707091 3.511156 2.170166 1.092915 48 H 5.862923 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735090 6.607143 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719469 3.025739 2.501360 3.715891 1.402397 22 C 5.975359 4.403179 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541117 4.942206 3.762442 2.451184 2.423804 25 C 4.158037 3.762394 2.485247 3.716611 1.401805 26 C 3.860726 6.240639 5.749270 10.281206 6.755869 27 C 4.868284 7.230037 6.544864 10.512412 7.360064 28 C 6.122625 8.522814 7.897537 11.846703 8.739653 29 C 6.573670 8.983916 8.545679 12.898016 9.538874 30 C 5.869154 8.214593 7.958941 12.719736 9.088217 31 C 4.527862 6.852913 6.606902 11.480083 7.760470 32 H 6.767800 7.946081 7.060195 8.903334 7.156337 33 H 5.721309 7.616533 7.214030 11.287445 8.078934 34 H 2.423584 4.171094 3.155877 7.093498 3.768812 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603774 2.939246 37 H 4.825954 2.737576 2.728298 4.581547 2.162637 38 H 6.862971 5.066163 4.646268 2.673935 3.406737 39 H 6.183318 5.881616 4.632053 2.674488 3.407296 40 H 3.779748 4.033562 2.685835 4.591098 2.151776 41 H 4.885064 7.125894 6.264945 9.746826 6.893311 42 H 7.638030 10.050812 9.622254 13.915463 10.609270 43 H 6.515006 8.776604 8.662074 13.615032 9.866122 44 H 3.376884 5.133320 5.001528 9.872630 6.121888 45 H 2.554100 3.920887 3.531995 8.118972 4.475611 46 H 2.763860 4.791775 4.182563 8.565565 5.078197 47 H 2.689351 4.480400 4.393025 9.430159 5.579012 48 H 3.434340 5.703703 5.399248 10.233842 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030068 9.070276 9.022090 7.912743 6.702718 27 C 8.693440 9.600058 9.352073 8.129122 7.045199 28 C 10.076200 10.982969 10.710595 9.465821 8.406488 29 C 10.839142 11.845560 11.699430 10.509314 9.368633 30 C 10.323095 11.429531 11.446312 10.350867 9.121080 31 C 8.969730 10.100069 10.178345 9.135315 7.873662 32 H 7.939431 8.388178 8.110543 7.338941 6.830619 33 H 9.098667 10.063179 10.119274 9.214158 8.156385 34 H 5.101237 5.995539 5.840264 4.722336 3.528216 35 H 6.800800 8.069987 8.397442 7.540838 6.166301 36 H 2.928288 4.248910 5.272148 5.287047 4.290778 37 H 1.085026 2.132653 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244312 9.036277 8.657043 7.382023 6.399425 42 H 11.916435 12.911805 12.736761 11.526070 10.407385 43 H 11.054644 12.213281 12.313023 11.263432 10.001007 44 H 7.088736 8.245823 8.555173 7.777006 6.541151 45 H 5.419284 6.517990 6.812329 6.091308 4.901647 46 H 6.433280 7.420265 7.299577 6.144516 4.914679 47 H 6.774040 7.930375 8.086413 7.124059 5.812621 48 H 7.826010 8.928277 8.927712 7.816121 6.534654 26 27 28 29 30 26 C 0.000000 27 C 1.395110 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617323 5.600747 6.418605 7.181794 7.195471 33 H 3.147763 3.670800 4.079397 4.070070 3.593718 34 H 3.193343 3.609400 4.993901 5.875526 5.631664 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210504 37 H 8.335512 9.140118 10.509908 11.159230 10.518729 38 H 10.049699 10.625050 12.010171 12.843383 12.381246 39 H 8.134235 8.165511 9.447821 10.583782 10.567396 40 H 5.881452 6.107323 7.446155 8.457369 8.301835 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405906 2.148274 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321362 3.651472 4.732550 5.438109 5.221121 47 H 4.004044 4.723082 5.635242 5.956356 5.402240 48 H 2.662849 3.187452 3.923814 4.232233 3.844713 31 32 33 34 35 31 C 0.000000 32 H 6.462600 0.000000 33 H 3.094501 4.161867 0.000000 34 H 4.431179 5.025304 4.971943 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850812 8.751251 8.539605 5.213686 5.205115 37 H 9.141947 8.402640 9.278457 5.631302 6.814881 38 H 11.035723 9.148428 10.906045 7.020182 8.938941 39 H 9.429343 7.385126 9.487136 5.010252 8.078592 40 H 7.113831 6.458647 7.565393 2.740177 5.624259 41 H 3.368889 5.262737 4.234548 3.170632 4.520337 42 H 3.389604 7.961781 4.837048 6.929716 6.060441 43 H 2.135748 7.984905 4.096722 6.552636 4.572602 44 H 2.806357 5.153963 2.677135 3.641734 2.557118 45 H 4.104362 4.598878 3.786527 2.554963 3.024755 46 H 4.246109 7.405609 6.244726 2.639686 3.062175 47 H 4.424435 8.587072 6.821988 3.871227 2.512316 48 H 3.062599 7.870499 5.725129 3.737175 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707956 2.456686 0.000000 39 H 6.301626 4.959074 4.305455 0.000000 40 H 4.763440 4.299929 4.958038 2.472621 0.000000 41 H 8.202913 8.801850 10.083036 7.316475 5.416408 42 H 11.087517 12.242360 13.914931 11.559021 9.475964 43 H 9.723342 11.167084 13.133768 11.532181 9.223499 44 H 6.023996 7.103791 9.055189 8.290365 6.096532 45 H 4.826040 5.525895 7.338705 6.660653 4.587060 46 H 5.803182 6.868333 8.444958 6.372334 4.036997 47 H 5.371102 6.958216 8.858556 7.544042 5.157576 48 H 6.700431 8.105754 9.917393 8.081614 5.697166 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562607 7.194310 6.082746 1.772407 0.000000 46 H 3.490526 6.393286 6.056405 4.762143 4.403925 47 H 4.891524 6.870333 5.982148 4.904017 4.822614 48 H 3.550593 5.129141 4.542107 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775035 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613790020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000052 -0.000007 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 0.000000636 0.000000199 2 9 0.000000223 0.000001097 0.000000686 3 9 -0.000000403 0.000000527 0.000000043 4 8 -0.000000091 0.000000032 -0.000000170 5 7 0.000000640 -0.000000123 0.000000442 6 7 0.000000701 -0.000000610 0.000000171 7 7 0.000000823 -0.000000346 0.000000543 8 7 -0.000000076 -0.000000181 0.000000347 9 7 -0.000000353 -0.000002068 -0.000001022 10 6 0.000000786 -0.000000723 0.000000398 11 6 0.000000892 -0.000000048 0.000000554 12 6 0.000000437 0.000000180 0.000000414 13 6 0.000000103 0.000000302 0.000000287 14 6 -0.000000087 0.000000732 0.000000017 15 6 -0.000000508 0.000000716 -0.000000094 16 6 -0.000000133 0.000000327 -0.000000009 17 6 0.000000255 0.000000066 -0.000000097 18 6 -0.000000197 -0.000000119 -0.000000138 19 6 -0.000000472 -0.000001697 -0.000001019 20 6 -0.000000308 -0.000000474 -0.000000372 21 6 -0.000000083 -0.000000699 -0.000000559 22 6 -0.000000133 -0.000001092 -0.000000518 23 6 -0.000000386 -0.000001260 -0.000000786 24 6 -0.000000467 -0.000001147 -0.000000837 25 6 -0.000000455 -0.000000757 -0.000000445 26 6 -0.000000070 0.000000557 0.000000415 27 6 0.000000082 0.000000373 -0.000000127 28 6 -0.000000159 0.000000687 0.000000003 29 6 -0.000000077 0.000000981 0.000000487 30 6 0.000000286 0.000001094 0.000000373 31 6 0.000000044 0.000001041 0.000000294 32 1 0.000000892 -0.000001002 0.000000263 33 1 0.000000782 0.000000234 0.000000681 34 1 -0.000000196 -0.000000139 -0.000000117 35 1 -0.000000075 0.000000893 0.000000303 36 1 0.000000046 0.000000145 -0.000000044 37 1 0.000000071 -0.000000541 -0.000000188 38 1 -0.000000040 -0.000001238 -0.000000525 39 1 -0.000000593 -0.000001297 -0.000000887 40 1 -0.000000486 -0.000000608 -0.000000577 41 1 -0.000000207 0.000000120 -0.000000099 42 1 -0.000000041 0.000001121 0.000000471 43 1 0.000000274 0.000001366 0.000000762 44 1 0.000000512 0.000000437 0.000000512 45 1 0.000000423 -0.000000013 0.000000396 46 1 -0.000000649 0.000000524 -0.000000276 47 1 -0.000000697 0.000000974 -0.000000100 48 1 -0.000000556 0.000001021 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000072 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 5.46D-12 DEPred=-2.79D-11 R=-1.95D-01 Trust test=-1.95D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-8.45461549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-03 Quartic linear search produced a step of -0.54966. Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 0.00000 1.84682 R7 2.54837 -0.00000 -0.00000 0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R9 2.73028 0.00000 -0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 -0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 0.00000 2.46490 R14 2.60317 -0.00000 -0.00000 0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R18 2.93350 -0.00000 -0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 0.00000 2.06641 R26 2.06453 0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 0.00000 2.06499 R29 2.59101 -0.00000 -0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 -0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 -0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 -0.00000 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1.85605 -0.00000 0.00000 -0.00000 0.00000 1.85605 A3 1.91393 0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11180 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 -0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 -0.00000 0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.722453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976552 6.695307 2 9 0 -1.994933 10.815066 2.800228 3 9 0 2.386822 9.360401 -0.036208 4 8 0 1.081049 8.426431 4.479427 5 7 0 1.111863 11.203956 5.090586 6 7 0 2.122271 10.931489 5.941112 7 7 0 2.691572 12.622683 4.552995 8 7 0 -0.489685 7.380881 6.490441 9 7 0 3.765480 4.212466 11.970506 10 6 0 3.042667 11.807030 5.579357 11 6 0 1.468308 12.209223 4.271951 12 6 0 -0.110364 10.433913 5.116125 13 6 0 -0.055273 9.193681 4.184159 14 6 0 -1.352875 8.342783 4.378979 15 6 0 -1.366037 7.118863 3.456112 16 6 0 -1.475980 7.894155 5.808423 17 6 0 -2.183960 7.277345 8.050469 18 6 0 -0.864674 7.031824 7.769173 19 6 0 2.980415 4.692542 11.260194 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115380 6.360375 10.059262 22 6 0 0.815462 5.786747 10.908717 23 6 0 2.015187 5.282245 10.387342 24 6 0 2.268721 5.360289 9.011660 25 6 0 1.328098 5.933279 8.170920 26 6 0 0.068880 9.646685 2.734784 27 6 0 1.185279 9.289557 1.978182 28 6 0 1.299769 9.720087 0.665687 29 6 0 0.335902 10.505872 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895173 10.438613 2.108432 32 1 0 3.999945 11.861953 6.080460 33 1 0 0.813904 12.605648 3.508069 34 1 0 0.898238 7.980067 5.329392 35 1 0 -2.211524 8.977200 4.142405 36 1 0 -2.733958 7.069977 8.957256 37 1 0 -1.029277 6.767056 10.479598 38 1 0 0.623740 5.734230 11.974964 39 1 0 3.197131 4.969682 8.608948 40 1 0 1.518974 5.987413 7.104994 41 1 0 1.958258 8.675599 2.423278 42 1 0 0.459443 10.823627 -0.974780 43 1 0 -1.569421 11.481992 0.371144 44 1 0 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6.333737 9.519743 4.973230 5.919596 18 C 2.540648 6.346717 8.770317 4.068561 5.337435 19 C 8.183197 11.567645 12.237237 7.970465 9.162645 20 C 3.979691 7.629876 9.467411 4.744955 6.048057 21 C 4.695275 8.721845 10.824957 6.069151 7.046570 22 C 6.069271 9.946352 11.620308 6.955159 7.955165 23 C 6.759254 10.210654 11.199101 6.757364 7.996141 24 C 6.292593 9.301356 9.893370 5.599368 7.131731 25 C 4.977815 7.982400 8.956730 4.461386 6.108621 26 C 5.260833 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670858 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922375 2.342254 3.607692 4.795954 4.705002 31 C 5.602071 1.352690 4.066142 3.684555 3.675212 32 H 7.998601 6.913354 6.802467 4.783938 3.123112 33 H 6.772239 3.405406 5.056442 4.298926 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239772 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244366 10.599567 6.036986 6.843336 37 H 4.419135 8.734506 11.356820 6.573359 7.301507 38 H 6.765953 10.809631 12.669878 7.977477 8.806294 39 H 7.118199 9.739983 9.730043 5.786178 7.456097 40 H 4.921981 7.361032 7.945249 3.610289 5.606773 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112198 43 H 7.364057 2.554662 4.507654 5.765366 5.435045 44 H 4.146945 2.310669 6.149663 3.359328 2.072148 45 H 3.494185 3.840468 6.765643 2.719344 2.043445 46 H 4.204447 4.648766 5.471440 2.622217 5.176639 47 H 3.462236 4.386562 6.570010 3.939971 5.954553 48 H 4.608822 3.468107 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441947 6.430443 0.000000 9 N 9.176001 11.265191 7.627345 0.000000 10 C 1.320821 1.357194 5.735711 9.952219 0.000000 11 C 2.201448 1.321481 5.662890 11.335470 2.085588 12 C 2.431634 3.599816 3.369516 10.035493 3.470106 13 C 3.293715 4.408997 2.965450 10.001893 4.286420 14 C 4.606333 5.891128 2.475606 10.044320 5.723872 15 C 5.734077 6.925272 3.169196 10.357342 6.776707 16 C 4.710670 6.426785 1.304369 8.888139 5.981742 17 C 6.028745 8.035906 2.305422 7.756031 7.344526 18 C 5.241281 7.365351 1.377538 6.858448 6.547152 19 C 8.243391 10.390241 6.482230 1.162473 9.104490 20 C 5.629722 7.866685 2.461139 5.389761 6.853446 21 C 6.546856 8.798550 3.730686 4.829849 7.727152 22 C 7.270022 9.520768 4.875022 3.508328 8.343041 23 C 7.189880 9.401018 5.085714 2.591209 8.169777 24 C 6.363016 8.532343 4.248310 3.508925 7.344397 25 C 5.530358 7.726356 2.867734 4.831033 6.645066 26 C 4.018417 4.363596 4.421631 11.335526 4.647805 27 C 4.390753 4.473066 5.177744 11.501341 4.770328 28 C 5.474863 5.047113 6.527005 12.814545 5.615797 29 C 6.166525 5.501611 7.202098 13.905515 6.288489 30 C 5.908072 5.408621 6.683597 13.778473 6.195514 31 C 4.902788 4.859093 5.358745 12.559741 5.424616 32 H 2.100201 2.150279 6.356483 9.657239 1.081898 33 H 3.230222 2.148906 6.155655 12.278850 3.145697 34 H 3.253206 5.037135 1.906145 8.155997 4.393939 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898649 8.925606 3.349417 7.712830 8.198736 37 H 6.919003 9.124567 4.072016 5.633688 8.123696 38 H 8.103361 10.335006 5.833623 3.490891 9.145157 39 H 6.619351 8.676104 4.888206 3.492345 7.480081 40 H 5.114927 7.205172 2.520742 5.645390 6.206219 41 H 4.182236 4.544548 4.920421 10.692763 4.576313 42 H 7.113803 6.226982 8.275438 14.906971 7.113145 43 H 6.704938 6.078249 7.445182 14.691916 6.964372 44 H 3.259528 3.955646 4.080146 10.965270 4.116266 45 H 2.520534 4.186045 2.760347 9.209028 3.749201 46 H 5.634722 6.959097 2.985593 9.629332 6.662572 47 H 6.634063 7.914751 3.468624 10.539990 7.738552 48 H 6.076985 6.932217 4.175832 11.318494 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379718 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883100 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965561 2.519009 1.503240 2.479220 17 C 7.206918 4.782687 4.811652 3.912249 4.669285 18 C 6.669245 4.379710 4.263928 3.667474 4.342975 19 C 10.374127 8.959121 8.918853 8.913629 9.256478 20 C 7.385882 5.359528 5.276055 4.929758 5.473958 21 C 8.379145 6.405338 6.522889 6.142228 6.763213 22 C 9.258568 7.483811 7.588482 7.339788 7.878756 23 C 9.256355 7.670944 7.620080 7.537318 7.927660 24 C 8.367401 6.824727 6.587914 6.593403 6.867909 25 C 7.389797 5.626425 5.332748 5.231840 5.558183 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723699 3.582587 2.532686 3.619728 3.661339 28 C 4.385127 4.722756 3.806953 4.766763 4.653962 29 C 4.687404 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211566 6.628143 7.627442 33 H 1.081163 2.855967 3.585260 4.860601 5.904207 34 H 4.396467 2.661601 1.921875 2.470295 3.062319 35 H 4.899379 2.735876 2.167493 1.093495 2.153894 36 H 8.125452 5.740522 5.870939 4.948540 5.668878 37 H 8.624964 6.561790 6.816872 6.309135 7.040351 38 H 10.098279 8.346832 8.551345 8.271066 8.857045 39 H 8.614484 7.279915 6.928135 7.069158 7.210631 40 H 6.836638 5.136313 4.614075 4.607217 4.787255 41 H 4.017977 3.823911 2.724596 3.859940 3.813282 42 H 5.519589 6.129901 5.434732 6.172667 6.057265 43 H 4.997294 5.073673 4.697669 5.095514 5.347456 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068394 4.220115 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862928 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798552 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281205 6.755867 27 C 4.868284 7.230037 6.544864 10.512413 7.360063 28 C 6.122626 8.522814 7.897537 11.846703 8.739653 29 C 6.573670 8.983915 8.545678 12.898016 9.538874 30 C 5.869154 8.214591 7.958939 12.719735 9.088215 31 C 4.527862 6.852910 6.606900 11.480081 7.760468 32 H 6.767805 7.946084 7.060200 8.903344 7.156343 33 H 5.721308 7.616521 7.214025 11.287448 8.078931 34 H 2.423585 4.171093 3.155876 7.093497 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603770 2.939244 37 H 4.825948 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646268 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033555 2.685834 4.591099 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622254 13.915463 10.609270 43 H 6.515006 8.776602 8.662072 13.615031 9.866120 44 H 3.376880 5.133310 5.001519 9.872623 6.121879 45 H 2.554100 3.920880 3.531988 8.118965 4.475603 46 H 2.763860 4.791778 4.182565 8.565565 5.078199 47 H 2.689352 4.480406 4.393029 9.430162 5.579016 48 H 3.434340 5.703706 5.399249 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030054 9.070264 9.022089 7.912753 6.702730 27 C 8.693428 9.600047 9.352073 8.129134 7.045212 28 C 10.076189 10.982959 10.710595 9.465832 8.406501 29 C 10.839130 11.845549 11.699429 10.509325 9.368645 30 C 10.323082 11.429519 11.446311 10.350877 9.121091 31 C 8.969716 10.100057 10.178343 9.135325 7.873673 32 H 7.939404 8.388154 8.110552 7.338985 6.830664 33 H 9.098635 10.063152 10.119275 9.214187 8.156414 34 H 5.101225 5.995529 5.840263 4.722347 3.528230 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248913 5.272144 5.287040 4.290770 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036268 8.657044 7.382036 6.399439 42 H 11.916423 12.911794 12.736760 11.526081 10.407396 43 H 11.054630 12.213269 12.313021 11.263441 10.001017 44 H 7.088707 8.245797 8.555166 7.777017 6.541165 45 H 5.419253 6.517963 6.812321 6.091320 4.901664 46 H 6.433286 7.420271 7.299578 6.144510 4.914672 47 H 6.774054 7.930388 8.086415 7.124052 5.812613 48 H 7.826014 8.928280 8.927712 7.816118 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617315 5.600737 6.418591 7.181780 7.195458 33 H 3.147776 3.670823 4.079420 4.070086 3.593725 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335488 9.140096 10.509886 11.159207 10.518705 38 H 10.049681 10.625033 12.010155 12.843366 12.381228 39 H 8.134255 8.165533 9.447843 10.583803 10.567415 40 H 5.881478 6.107349 7.446180 8.457392 8.301857 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991175 4.929692 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221125 47 H 4.004045 4.723083 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462591 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025308 4.971955 0.000000 35 H 2.829409 7.117598 4.766680 3.474742 0.000000 36 H 7.850810 8.751254 8.539591 5.213684 5.205115 37 H 9.141922 8.402587 9.278400 5.631282 6.814871 38 H 11.035704 9.148384 10.906001 7.020168 8.938935 39 H 9.429361 7.385199 9.487187 5.010271 8.078599 40 H 7.113854 6.458723 7.565450 2.740209 5.624267 41 H 3.368889 5.262729 4.234573 3.170632 4.520337 42 H 3.389604 7.961764 4.837063 6.929716 6.060440 43 H 2.135748 7.984892 4.096723 6.552637 4.572602 44 H 2.806357 5.153963 2.677128 3.641733 2.557116 45 H 4.104363 4.598881 3.786523 2.554963 3.024758 46 H 4.246112 7.405610 6.244739 2.639685 3.062175 47 H 4.424436 8.587073 6.821993 3.871227 2.512316 48 H 3.062601 7.870494 5.725139 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305477 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301617 4.959074 4.305455 0.000000 40 H 4.763428 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801830 10.083020 7.316498 5.416437 42 H 11.087517 12.242338 13.914913 11.559042 9.475987 43 H 9.723340 11.167059 13.133748 11.532199 9.223520 44 H 6.023985 7.103743 9.055153 8.290390 6.096565 45 H 4.826033 5.525845 7.338668 6.660679 4.587098 46 H 5.803185 6.868342 8.444967 6.372324 4.036981 47 H 5.371109 6.958237 8.858574 7.544029 5.157555 48 H 6.700435 8.105759 9.917398 8.081609 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490529 6.393290 6.056409 4.762142 4.403924 47 H 4.891525 6.870335 5.982149 4.904015 4.822615 48 H 3.550592 5.129143 4.542110 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613551776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-54441.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000027 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2449 580. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000559 0.000000244 2 9 0.000000270 0.000001065 0.000000681 3 9 -0.000000390 0.000000517 0.000000034 4 8 -0.000000033 0.000000003 -0.000000175 5 7 0.000000427 0.000000012 0.000000171 6 7 0.000000948 -0.000000671 0.000000649 7 7 0.000000577 -0.000000626 0.000000521 8 7 0.000000112 -0.000000179 0.000000180 9 7 -0.000000341 -0.000002088 -0.000001013 10 6 0.000000797 -0.000000573 0.000000221 11 6 0.000001178 0.000000241 0.000000460 12 6 0.000000309 0.000000036 0.000000352 13 6 0.000000083 0.000000262 0.000000294 14 6 -0.000000069 0.000000615 0.000000041 15 6 -0.000000544 0.000000764 -0.000000093 16 6 -0.000000505 0.000000554 -0.000000147 17 6 0.000000160 0.000000125 -0.000000128 18 6 -0.000000267 -0.000000195 0.000000150 19 6 -0.000000515 -0.000001637 -0.000001049 20 6 -0.000000278 -0.000000476 -0.000000441 21 6 -0.000000073 -0.000000727 -0.000000540 22 6 -0.000000229 -0.000001091 -0.000000519 23 6 -0.000000300 -0.000001322 -0.000000747 24 6 -0.000000419 -0.000001113 -0.000000821 25 6 -0.000000482 -0.000000696 -0.000000446 26 6 -0.000000048 0.000000564 0.000000359 27 6 0.000000079 0.000000362 -0.000000106 28 6 -0.000000184 0.000000706 -0.000000009 29 6 -0.000000035 0.000000952 0.000000477 30 6 0.000000272 0.000001089 0.000000424 31 6 -0.000000008 0.000001063 0.000000306 32 1 0.000000842 -0.000001036 0.000000276 33 1 0.000000822 0.000000176 0.000000753 34 1 -0.000000199 -0.000000130 -0.000000096 35 1 -0.000000041 0.000000905 0.000000317 36 1 0.000000002 0.000000132 -0.000000043 37 1 0.000000054 -0.000000603 -0.000000178 38 1 -0.000000067 -0.000001273 -0.000000532 39 1 -0.000000575 -0.000001264 -0.000000900 40 1 -0.000000439 -0.000000592 -0.000000588 41 1 -0.000000239 0.000000135 -0.000000083 42 1 -0.000000045 0.000001129 0.000000456 43 1 0.000000263 0.000001375 0.000000750 44 1 0.000000530 0.000000465 0.000000555 45 1 0.000000448 -0.000000017 0.000000429 46 1 -0.000000634 0.000000526 -0.000000277 47 1 -0.000000669 0.000000980 -0.000000109 48 1 -0.000000552 0.000001000 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000065 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.46D-11 DEPred=-2.72D-11 R= 5.35D-01 Trust test= 5.35D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.87616596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.807494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976553 6.695309 2 9 0 -1.994932 10.815069 2.800229 3 9 0 2.386816 9.360393 -0.036211 4 8 0 1.081049 8.426432 4.479428 5 7 0 1.111867 11.203956 5.090584 6 7 0 2.122272 10.931493 5.941115 7 7 0 2.691583 12.622674 4.552985 8 7 0 -0.489685 7.380886 6.490445 9 7 0 3.765482 4.212467 11.970506 10 6 0 3.042672 11.807028 5.579355 11 6 0 1.468318 12.209215 4.271940 12 6 0 -0.110362 10.433916 5.116124 13 6 0 -0.055273 9.193683 4.184160 14 6 0 -1.352876 8.342787 4.378982 15 6 0 -1.366041 7.118867 3.456116 16 6 0 -1.475981 7.894160 5.808426 17 6 0 -2.183961 7.277345 8.050470 18 6 0 -0.864675 7.031825 7.769175 19 6 0 2.980416 4.692543 11.260194 20 6 0 0.122897 6.437263 8.679399 21 6 0 -0.115392 6.360350 10.059261 22 6 0 0.815451 5.786722 10.908715 23 6 0 2.015187 5.282245 10.387342 24 6 0 2.268732 5.360314 9.011664 25 6 0 1.328109 5.933304 8.170925 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185276 9.289554 1.978181 28 6 0 1.299765 9.720082 0.665685 29 6 0 0.335899 10.505868 0.054366 30 6 0 -0.782587 10.869134 0.796869 31 6 0 -0.895174 10.438614 2.108432 32 1 0 3.999949 11.861952 6.080460 33 1 0 0.813918 12.605636 3.508053 34 1 0 0.898237 7.980070 5.329394 35 1 0 -2.211524 8.977205 4.142409 36 1 0 -2.733960 7.069975 8.957256 37 1 0 -1.029299 6.767011 10.479596 38 1 0 0.623719 5.734185 11.974959 39 1 0 3.197151 4.969727 8.608953 40 1 0 1.518993 5.987456 7.105002 41 1 0 1.958255 8.675595 2.423277 42 1 0 0.459439 10.823621 -0.974782 43 1 0 -1.569422 11.481992 0.371144 44 1 0 -0.941487 11.084457 4.839069 45 1 0 -0.251443 10.109607 6.148625 46 1 0 -0.485092 6.498894 3.638105 47 1 0 -2.260448 6.517001 3.635719 48 1 0 -1.365593 7.427199 2.407772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916183 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441315 3.879325 5.595377 2.844135 0.000000 6 N 5.930898 5.179778 6.186014 3.081559 1.348540 7 N 7.626734 5.320058 5.638801 4.495295 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374980 9 N 9.342830 12.683482 13.136328 9.004439 10.161493 10 C 7.211366 5.838234 6.160418 4.060324 2.081009 11 C 6.590741 4.012939 5.245912 3.808212 1.344537 12 C 4.083928 3.010026 5.825367 2.419676 1.444803 13 C 4.031225 2.882089 4.878844 1.402528 2.494999 14 C 2.845483 3.002812 5.874925 2.437432 3.842867 15 C 3.712548 3.806258 5.595062 2.957219 5.049700 16 C 1.734643 4.224958 7.157571 2.930520 4.262277 17 C 1.713058 6.333740 9.519743 4.973231 5.919602 18 C 2.540648 6.346719 8.770318 4.068563 5.337439 19 C 8.183198 11.567646 12.237236 7.970465 9.162646 20 C 3.979691 7.629878 9.467411 4.744956 6.048060 21 C 4.695275 8.721854 10.824964 6.069159 7.046591 22 C 6.069271 9.946360 11.620315 6.955166 7.955183 23 C 6.759254 10.210656 11.199101 6.757364 7.996143 24 C 6.292594 9.301350 9.893362 5.599360 7.131715 25 C 4.977816 7.982394 8.956723 4.461376 6.108604 26 C 5.260834 2.372493 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648034 3.654775 28 C 7.588153 4.075574 1.343024 4.033114 4.670858 29 C 7.835310 3.614989 2.350868 4.945754 5.143242 30 C 6.922376 2.342254 3.607692 4.795954 4.705003 31 C 5.602073 1.352690 4.066142 3.684556 3.675213 32 H 7.998604 6.913356 6.802474 4.783939 3.123112 33 H 6.772247 3.405406 5.056424 4.298916 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239771 35 H 2.843511 2.286067 6.225145 3.355290 4.111251 36 H 2.447739 7.244368 10.599566 6.036987 6.843343 37 H 4.419135 8.734523 11.356833 6.573375 7.301543 38 H 6.765952 10.809643 12.669889 7.977488 8.806322 39 H 7.118200 9.739971 9.730029 5.786163 7.456069 40 H 4.921982 7.361018 7.945233 3.610268 5.606738 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595522 5.990102 6.112199 43 H 7.364059 2.554662 4.507654 5.765366 5.435046 44 H 4.146951 2.310669 6.149663 3.359328 2.072149 45 H 3.494190 3.840468 6.765643 2.719344 2.043445 46 H 4.204444 4.648765 5.471437 2.622217 5.176638 47 H 3.462231 4.386562 6.570009 3.939971 5.954552 48 H 4.608819 3.468105 4.877588 3.358018 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 4.441947 6.430440 0.000000 9 N 9.176001 11.265188 7.627345 0.000000 10 C 1.320821 1.357194 5.735710 9.952217 0.000000 11 C 2.201449 1.321481 5.662889 11.335469 2.085588 12 C 2.431634 3.599816 3.369517 10.035494 3.470106 13 C 3.293718 4.408994 2.965451 10.001893 4.286421 14 C 4.606334 5.891125 2.475607 10.044320 5.723872 15 C 5.734080 6.925267 3.169197 10.357342 6.776707 16 C 4.710671 6.426785 1.304369 8.888139 5.981742 17 C 6.028749 8.035912 2.305422 7.756032 7.344531 18 C 5.241285 7.365354 1.377538 6.858448 6.547155 19 C 8.243392 10.390239 6.482230 1.162473 9.104489 20 C 5.629725 7.866687 2.461138 5.389761 6.853448 21 C 6.546878 8.798573 3.730688 4.829849 7.727175 22 C 7.270041 9.520789 4.875023 3.508328 8.343062 23 C 7.189882 9.401018 5.085714 2.591209 8.169778 24 C 6.362998 8.532320 4.248308 3.508925 7.344375 25 C 5.530338 7.726333 2.867731 4.831033 6.645044 26 C 4.018422 4.363593 4.421632 11.335526 4.647807 27 C 4.390761 4.473060 5.177745 11.501341 4.770330 28 C 5.474870 5.047107 6.527006 12.814545 5.615801 29 C 6.166531 5.501607 7.202099 13.905515 6.288492 30 C 5.908077 5.408619 6.683598 13.778473 6.195516 31 C 4.902792 4.859092 5.358746 12.559742 5.424619 32 H 2.100200 2.150279 6.356482 9.657237 1.081898 33 H 3.230223 2.148906 6.155653 12.278849 3.145697 34 H 3.253208 5.037129 1.906145 8.155997 4.393938 35 H 5.082949 6.123600 3.320579 10.941044 6.138346 36 H 6.898653 8.925614 3.349417 7.712832 8.198742 37 H 6.919040 9.124608 4.072020 5.633688 8.123736 38 H 8.103390 10.335039 5.833625 3.490891 9.145190 39 H 6.619319 8.676064 4.888203 3.492345 7.480042 40 H 5.114888 7.205128 2.520737 5.645390 6.206176 41 H 4.182244 4.544541 4.920421 10.692762 4.576315 42 H 7.113809 6.226978 8.275438 14.906970 7.113149 43 H 6.704941 6.078249 7.445183 14.691916 6.964375 44 H 3.259528 3.955648 4.080148 10.965272 4.116267 45 H 2.520532 4.186046 2.760348 9.209030 3.749200 46 H 5.634726 6.959091 2.985595 9.629332 6.662571 47 H 6.634066 7.914747 3.468625 10.539990 7.738552 48 H 6.076989 6.932213 4.175833 11.318494 6.976722 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379714 1.552343 0.000000 14 C 4.787469 2.541662 1.563890 0.000000 15 C 5.883095 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965563 2.519010 1.503241 2.479220 17 C 7.206925 4.782692 4.811654 3.912249 4.669282 18 C 6.669249 4.379714 4.263930 3.667475 4.342975 19 C 10.374126 8.959122 8.918853 8.913629 9.256478 20 C 7.385884 5.359532 5.276057 4.929758 5.473958 21 C 8.379167 6.405355 6.522898 6.142230 6.763209 22 C 9.258587 7.483826 7.588490 7.339790 7.878753 23 C 9.256356 7.670946 7.620080 7.537318 7.927660 24 C 8.367382 6.824717 6.587907 6.593401 6.867911 25 C 7.389777 5.626413 5.332740 5.231837 5.558186 26 C 3.299673 2.514486 1.523586 2.534743 2.994859 27 C 3.723690 3.582587 2.532686 3.619728 3.661338 28 C 4.385119 4.722756 3.806953 4.766762 4.653961 29 C 4.687398 5.081902 4.350867 5.121834 5.093160 30 C 4.351840 4.392866 3.848359 4.420316 4.634277 31 C 3.660859 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211568 6.628143 7.627443 33 H 1.081163 2.855968 3.585253 4.860597 5.904198 34 H 4.396461 2.661601 1.921874 2.470295 3.062319 35 H 4.899378 2.735875 2.167493 1.093495 2.153895 36 H 8.125461 5.740528 5.870941 4.948539 5.668874 37 H 8.625002 6.561819 6.816889 6.309141 7.040346 38 H 10.098309 8.346853 8.551356 8.271070 8.857041 39 H 8.614450 7.279895 6.928122 7.069154 7.210636 40 H 6.836599 5.136287 4.614057 4.607212 4.787263 41 H 4.017968 3.823911 2.724596 3.859939 3.813280 42 H 5.519583 6.129900 5.434732 6.172666 6.057263 43 H 4.997292 5.073673 4.697669 5.095514 5.347455 44 H 2.719168 1.091206 2.188448 2.810280 4.221221 45 H 3.299679 1.091393 2.176355 2.732480 4.175699 46 H 6.068387 4.220114 2.782950 2.168384 1.092501 47 H 6.834455 4.707090 3.511155 2.170166 1.092915 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227522 1.371103 0.000000 19 C 7.735089 6.607142 5.695979 0.000000 20 C 3.594641 2.534341 1.468778 4.227289 0.000000 21 C 4.719467 3.025740 2.501359 3.715891 1.402396 22 C 5.975357 4.403180 3.772242 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541117 4.942204 3.762442 2.451183 2.423804 25 C 4.158037 3.762391 2.485247 3.716610 1.401804 26 C 3.860727 6.240639 5.749270 10.281206 6.755868 27 C 4.868284 7.230037 6.544865 10.512412 7.360064 28 C 6.122626 8.522814 7.897538 11.846703 8.739653 29 C 6.573670 8.983916 8.545680 12.898016 9.538874 30 C 5.869155 8.214593 7.958941 12.719735 9.088216 31 C 4.527862 6.852912 6.606902 11.480082 7.760469 32 H 6.767805 7.946087 7.060202 8.903343 7.156345 33 H 5.721308 7.616529 7.214028 11.287447 8.078933 34 H 2.423585 4.171094 3.155877 7.093497 3.768812 35 H 2.118874 4.261834 4.330352 9.796808 5.699571 36 H 3.489545 1.080630 2.215225 6.603773 2.939245 37 H 4.825952 2.737579 2.728297 4.581547 2.162636 38 H 6.862970 5.066164 4.646267 2.673935 3.406736 39 H 6.183318 5.881613 4.632052 2.674487 3.407296 40 H 3.779748 4.033559 2.685835 4.591098 2.151776 41 H 4.885064 7.125894 6.264946 9.746827 6.893311 42 H 7.638030 10.050811 9.622255 13.915462 10.609270 43 H 6.515007 8.776603 8.662074 13.615031 9.866121 44 H 3.376882 5.133316 5.001524 9.872625 6.121883 45 H 2.554101 3.920886 3.531993 8.118968 4.475607 46 H 2.763860 4.791775 4.182564 8.565565 5.078198 47 H 2.689351 4.480401 4.393027 9.430161 5.579014 48 H 3.434340 5.703703 5.399249 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410074 1.385616 0.000000 26 C 8.030063 9.070271 9.022089 7.912746 6.702722 27 C 8.693436 9.600054 9.352073 8.129126 7.045204 28 C 10.076197 10.982966 10.710595 9.465825 8.406493 29 C 10.839138 11.845556 11.699429 10.509318 9.368637 30 C 10.323090 11.429526 11.446312 10.350870 9.121084 31 C 8.969725 10.100065 10.178344 9.135318 7.873666 32 H 7.939427 8.388176 8.110552 7.338962 6.830640 33 H 9.098656 10.063170 10.119275 9.214169 8.156395 34 H 5.101233 5.995536 5.840263 4.722339 3.528220 35 H 6.800797 8.069985 8.397441 7.540839 6.166302 36 H 2.928291 4.248912 5.272147 5.287044 4.290774 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244309 9.036274 8.657044 7.382028 6.399430 42 H 11.916431 12.911801 12.736760 11.526074 10.407389 43 H 11.054639 12.213276 12.313022 11.263435 10.001011 44 H 7.088724 8.245812 8.555169 7.777008 6.541154 45 H 5.419272 6.517979 6.812324 6.091310 4.901651 46 H 6.433282 7.420268 7.299578 6.144514 4.914677 47 H 6.774046 7.930380 8.086414 7.124057 5.812619 48 H 7.826012 8.928278 8.927712 7.816120 6.534653 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600742 6.418597 7.181785 7.195462 33 H 3.147765 3.670807 4.079403 4.070072 3.593715 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294826 8.306289 9.593965 10.024513 9.210504 37 H 8.335503 9.140111 10.509901 11.159222 10.518721 38 H 10.049693 10.625044 12.010166 12.843377 12.381240 39 H 8.134242 8.165519 9.447829 10.583789 10.567402 40 H 5.881461 6.107332 7.446164 8.457377 8.301843 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651473 4.732552 5.438111 5.221123 47 H 4.004044 4.723081 5.635242 5.956356 5.402241 48 H 2.662849 3.187451 3.923814 4.232233 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462594 0.000000 33 H 3.094498 4.161867 0.000000 34 H 4.431180 5.025308 4.971947 0.000000 35 H 2.829409 7.117598 4.766678 3.474742 0.000000 36 H 7.850812 8.751259 8.539601 5.213685 5.205115 37 H 9.141938 8.402628 9.278437 5.631295 6.814877 38 H 11.035716 9.148419 10.906030 7.020177 8.938939 39 H 9.429349 7.385156 9.487155 5.010258 8.078594 40 H 7.113840 6.458678 7.565413 2.740188 5.624262 41 H 3.368890 5.262734 4.234557 3.170633 4.520336 42 H 3.389604 7.961770 4.837049 6.929716 6.060440 43 H 2.135748 7.984895 4.096717 6.552637 4.572602 44 H 2.806357 5.153963 2.677132 3.641733 2.557115 45 H 4.104363 4.598880 3.786526 2.554962 3.024757 46 H 4.246111 7.405611 6.244729 2.639685 3.062176 47 H 4.424435 8.587073 6.821987 3.871227 2.512316 48 H 3.062600 7.870496 5.725129 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305466 0.000000 38 H 4.707959 2.456687 0.000000 39 H 6.301622 4.959074 4.305455 0.000000 40 H 4.763435 4.299928 4.958038 2.472622 0.000000 41 H 8.202913 8.801843 10.083031 7.316483 5.416419 42 H 11.087517 12.242352 13.914925 11.559028 9.475972 43 H 9.723341 11.167075 13.133761 11.532187 9.223507 44 H 6.023992 7.103772 9.055175 8.290372 6.096542 45 H 4.826040 5.525876 7.338691 6.660660 4.587072 46 H 5.803182 6.868337 8.444962 6.372331 4.036992 47 H 5.371103 6.958224 8.858563 7.544038 5.157569 48 H 6.700432 8.105756 9.917395 8.081612 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490527 6.393287 6.056407 4.762142 4.403925 47 H 4.891524 6.870334 5.982149 4.904015 4.822615 48 H 3.550591 5.129142 4.542108 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613340196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000017 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1377 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3047 2474. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000000597 0.000000223 2 9 0.000000327 0.000001055 0.000000611 3 9 -0.000000260 0.000000496 -0.000000086 4 8 -0.000000194 0.000000011 -0.000000036 5 7 0.000000640 -0.000000302 0.000000633 6 7 0.000000428 -0.000000398 -0.000000090 7 7 0.000001233 -0.000000228 0.000000590 8 7 -0.000000443 0.000000186 -0.000000443 9 7 -0.000000545 -0.000001966 -0.000001190 10 6 0.000000808 -0.000000749 0.000000412 11 6 0.000000596 -0.000000302 0.000000704 12 6 0.000000539 0.000000281 0.000000440 13 6 0.000000014 0.000000397 0.000000059 14 6 -0.000000177 0.000000667 0.000000166 15 6 -0.000000512 0.000000746 -0.000000109 16 6 0.000000330 0.000000148 0.000000273 17 6 -0.000000279 0.000000147 0.000000130 18 6 -0.000000122 -0.000000009 -0.000000523 19 6 -0.000000335 -0.000001751 -0.000000897 20 6 -0.000000150 -0.000000583 -0.000000247 21 6 -0.000000124 -0.000000736 -0.000000193 22 6 -0.000000035 -0.000001147 -0.000000560 23 6 -0.000000377 -0.000001290 -0.000000704 24 6 -0.000000464 -0.000001146 -0.000000690 25 6 -0.000000254 -0.000000798 -0.000000678 26 6 0.000000049 0.000000568 0.000000138 27 6 -0.000000306 0.000000482 0.000000183 28 6 -0.000000107 0.000000567 0.000000238 29 6 -0.000000029 0.000001018 0.000000289 30 6 0.000000063 0.000001146 0.000000576 31 6 0.000000324 0.000000772 0.000000597 32 1 0.000000900 -0.000000988 0.000000257 33 1 0.000000757 0.000000297 0.000000623 34 1 -0.000000096 -0.000000120 -0.000000190 35 1 -0.000000005 0.000000825 0.000000326 36 1 -0.000000041 0.000000109 0.000000083 37 1 0.000000029 -0.000000541 -0.000000203 38 1 -0.000000067 -0.000001232 -0.000000545 39 1 -0.000000590 -0.000001293 -0.000000923 40 1 -0.000000510 -0.000000595 -0.000000558 41 1 -0.000000254 0.000000173 -0.000000151 42 1 -0.000000029 0.000001155 0.000000365 43 1 0.000000229 0.000001412 0.000000700 44 1 0.000000603 0.000000398 0.000000590 45 1 0.000000468 0.000000055 0.000000267 46 1 -0.000000704 0.000000545 -0.000000304 47 1 -0.000000666 0.000000959 -0.000000131 48 1 -0.000000555 0.000000962 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000069 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= -3.64D-12 DEPred=-4.81D-12 R= 7.57D-01 Trust test= 7.57D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.36037699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 0.00000 0.00000 -0.00000 -0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 -0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 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2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D5 1.27932 -0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.766609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976548 6.695304 2 9 0 -1.994933 10.815063 2.800228 3 9 0 2.386828 9.360410 -0.036204 4 8 0 1.081050 8.426429 4.479426 5 7 0 1.111858 11.203955 5.090589 6 7 0 2.122271 10.931485 5.941108 7 7 0 2.691559 12.622694 4.553004 8 7 0 -0.489685 7.380875 6.490438 9 7 0 3.765479 4.212466 11.970507 10 6 0 3.042661 11.807034 5.579357 11 6 0 1.468295 12.209231 4.271961 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055273 9.193678 4.184159 14 6 0 -1.352874 8.342778 4.378975 15 6 0 -1.366034 7.118859 3.456107 16 6 0 -1.475980 7.894149 5.808419 17 6 0 -2.183959 7.277344 8.050467 18 6 0 -0.864673 7.031821 7.769170 19 6 0 2.980414 4.692542 11.260194 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115366 6.360403 10.059265 22 6 0 0.815476 5.786776 10.908720 23 6 0 2.015186 5.282245 10.387341 24 6 0 2.268708 5.360260 9.011656 25 6 0 1.328086 5.933250 8.170915 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289560 1.978183 28 6 0 1.299774 9.720093 0.665689 29 6 0 0.335907 10.505878 0.054370 30 6 0 -0.782583 10.869138 0.796871 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999941 11.861956 6.080457 33 1 0 0.813886 12.605660 3.508085 34 1 0 0.898239 7.980063 5.329390 35 1 0 -2.211524 8.977194 4.142401 36 1 0 -2.733956 7.069976 8.957254 37 1 0 -1.029252 6.767110 10.479602 38 1 0 0.623764 5.734283 11.974970 39 1 0 3.197107 4.969630 8.608941 40 1 0 1.518951 5.987362 7.104986 41 1 0 1.958262 8.675603 2.423279 42 1 0 0.459448 10.823635 -0.974776 43 1 0 -1.569419 11.481995 0.371146 44 1 0 -0.941494 11.084446 4.839073 45 1 0 -0.251447 10.109595 6.148627 46 1 0 -0.485084 6.498887 3.638099 47 1 0 -2.260440 6.516992 3.635707 48 1 0 -1.365582 7.427193 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792525 0.000000 5 N 5.441305 3.879322 5.595374 2.844138 0.000000 6 N 5.930894 5.179773 6.185995 3.081552 1.348539 7 N 7.626724 5.320053 5.638811 4.495309 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374981 9 N 9.342828 12.683479 13.136328 9.004439 10.161491 10 C 7.211360 5.838229 6.160407 4.060327 2.081009 11 C 6.590728 4.012935 5.245929 3.808227 1.344537 12 C 4.083918 3.010026 5.825366 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806260 5.595066 2.957218 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333735 9.519743 4.973229 5.919591 18 C 2.540648 6.346715 8.770317 4.068560 5.337431 19 C 8.183196 11.567643 12.237237 7.970464 9.162643 20 C 3.979691 7.629874 9.467410 4.744954 6.048053 21 C 4.695276 8.721833 10.824948 6.069140 7.046546 22 C 6.069271 9.946342 11.620300 6.955150 7.955144 23 C 6.759253 10.210652 11.199100 6.757363 7.996139 24 C 6.292592 9.301362 9.893378 5.599377 7.131749 25 C 4.977813 7.982408 8.956739 4.461396 6.108641 26 C 5.260832 2.372493 3.623977 2.357389 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945753 5.143239 30 C 6.922374 2.342254 3.607692 4.795954 4.704999 31 C 5.602070 1.352690 4.066142 3.684555 3.675210 32 H 7.998601 6.913350 6.802456 4.783939 3.123112 33 H 6.772230 3.405402 5.056459 4.298937 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239775 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244364 10.599567 6.036984 6.843330 37 H 4.419136 8.734487 11.356804 6.573342 7.301466 38 H 6.765954 10.809616 12.669866 7.977464 8.806262 39 H 7.118197 9.739996 9.730058 5.786194 7.456130 40 H 4.921978 7.361048 7.945267 3.610314 5.606814 41 H 6.555324 4.510779 2.588762 2.249295 3.771406 42 H 8.869009 4.502745 2.595522 5.990101 6.112196 43 H 7.364056 2.554662 4.507654 5.765365 5.435042 44 H 4.146938 2.310669 6.149663 3.359328 2.072148 45 H 3.494181 3.840469 6.765642 2.719343 2.043445 46 H 4.204449 4.648768 5.471443 2.622217 5.176641 47 H 3.462241 4.386563 6.570012 3.939971 5.954553 48 H 4.608825 3.468108 4.877590 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441948 6.430446 0.000000 9 N 9.176001 11.265194 7.627345 0.000000 10 C 1.320821 1.357194 5.735714 9.952222 0.000000 11 C 2.201448 1.321481 5.662892 11.335471 2.085588 12 C 2.431634 3.599816 3.369514 10.035489 3.470106 13 C 3.293712 4.409000 2.965450 10.001891 4.286420 14 C 4.606332 5.891130 2.475606 10.044320 5.723872 15 C 5.734075 6.925276 3.169196 10.357342 6.776707 16 C 4.710671 6.426787 1.304369 8.888138 5.981743 17 C 6.028743 8.035900 2.305422 7.756030 7.344524 18 C 5.241280 7.365350 1.377538 6.858448 6.547152 19 C 8.243390 10.390243 6.482229 1.162473 9.104492 20 C 5.629720 7.866684 2.461138 5.389760 6.853445 21 C 6.546832 8.798524 3.730684 4.829849 7.727127 22 C 7.270000 9.520746 4.875019 3.508328 8.343019 23 C 7.189879 9.401020 5.085714 2.591209 8.169779 24 C 6.363038 8.532370 4.248312 3.508925 7.344424 25 C 5.530381 7.726384 2.867736 4.831033 6.645094 26 C 4.018411 4.363598 4.421631 11.335525 4.647802 27 C 4.390745 4.473070 5.177744 11.501340 4.770323 28 C 5.474853 5.047115 6.527005 12.814545 5.615791 29 C 6.166517 5.501610 7.202098 13.905514 6.288482 30 C 5.908066 5.408618 6.683597 13.778472 6.195507 31 C 4.902783 4.859091 5.358745 12.559740 5.424612 32 H 2.100200 2.150279 6.356486 9.657244 1.081898 33 H 3.230222 2.148906 6.155656 12.278851 3.145697 34 H 3.253205 5.037142 1.906145 8.155996 4.393943 35 H 5.082950 6.123601 3.320578 10.941043 6.138346 36 H 6.898646 8.925599 3.349417 7.712827 8.198732 37 H 6.918962 9.124521 4.072011 5.633689 8.123652 38 H 8.103327 10.334968 5.833620 3.490891 9.145121 39 H 6.619389 8.676151 4.888210 3.492345 7.480128 40 H 5.114974 7.205225 2.520747 5.645391 6.206272 41 H 4.182227 4.544555 4.920421 10.692763 4.576309 42 H 7.113795 6.226980 8.275438 14.906970 7.113138 43 H 6.704932 6.078244 7.445182 14.691914 6.964366 44 H 3.259530 3.955644 4.080144 10.965265 4.116266 45 H 2.520536 4.186044 2.760345 9.209023 3.749202 46 H 5.634720 6.959104 2.985592 9.629332 6.662573 47 H 6.634062 7.914754 3.468625 10.539992 7.738553 48 H 6.076981 6.932220 4.175831 11.318494 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206911 4.782681 4.811650 3.912250 4.669288 18 C 6.669242 4.379705 4.263925 3.667474 4.342977 19 C 10.374127 8.959117 8.918851 8.913629 9.256479 20 C 7.385879 5.359523 5.276053 4.929758 5.473960 21 C 8.379120 6.405316 6.522877 6.142224 6.763217 22 C 9.258546 7.483793 7.588472 7.339785 7.878760 23 C 9.256355 7.670939 7.620078 7.537317 7.927660 24 C 8.367423 6.824738 6.587921 6.593405 6.867906 25 C 7.389820 5.626438 5.332757 5.231842 5.558180 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723706 3.582587 2.532686 3.619729 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081901 4.350867 5.121835 5.093164 30 C 4.351844 4.392866 3.848359 4.420317 4.634279 31 C 3.660862 3.108402 2.562017 3.123681 3.613683 32 H 3.130573 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585266 4.860604 5.904214 34 H 4.396474 2.661602 1.921875 2.470296 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125443 5.740516 5.870936 4.948540 5.668882 37 H 8.624919 6.561755 6.816852 6.309129 7.040357 38 H 10.098244 8.346805 8.551330 8.271062 8.857051 39 H 8.614523 7.279936 6.928149 7.069163 7.210626 40 H 6.836684 5.136342 4.614096 4.607222 4.787247 41 H 4.017987 3.823910 2.724596 3.859940 3.813283 42 H 5.519592 6.129900 5.434732 6.172667 6.057267 43 H 4.997292 5.073673 4.697669 5.095515 5.347458 44 H 2.719162 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762387 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755865 27 C 4.868284 7.230036 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573671 8.983914 8.545677 12.898015 9.538872 30 C 5.869154 8.214590 7.958938 12.719733 9.088213 31 C 4.527862 6.852909 6.606898 11.480080 7.760466 32 H 6.767807 7.946083 7.060200 8.903348 7.156344 33 H 5.721308 7.616512 7.214020 11.287448 8.078927 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603768 2.939243 37 H 4.825944 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646268 2.673935 3.406736 39 H 6.183322 5.881608 4.632052 2.674487 3.407296 40 H 3.779753 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746827 6.893310 42 H 7.638031 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776600 8.662070 13.615029 9.866118 44 H 3.376877 5.133302 5.001513 9.872618 6.121873 45 H 2.554099 3.920873 3.531982 8.118960 4.475596 46 H 2.763860 4.791781 4.182566 8.565565 5.078200 47 H 2.689353 4.480412 4.393033 9.430164 5.579020 48 H 3.434340 5.703708 5.399250 10.233842 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030043 9.070254 9.022087 7.912761 6.702739 27 C 8.693418 9.600039 9.352072 8.129142 7.045221 28 C 10.076179 10.982951 10.710594 9.465840 8.406509 29 C 10.839120 11.845541 11.699428 10.509333 9.368653 30 C 10.323071 11.429509 11.446310 10.350884 9.121099 31 C 8.969705 10.100047 10.178341 9.135332 7.873681 32 H 7.939380 8.388132 8.110555 7.339016 6.830694 33 H 9.098609 10.063130 10.119274 9.214207 8.156436 34 H 5.101216 5.995521 5.840262 4.722354 3.528239 35 H 6.800790 8.069979 8.397440 7.540844 6.166308 36 H 2.928299 4.248916 5.272142 5.287034 4.290764 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036260 8.657043 7.382044 6.399448 42 H 11.916413 12.911785 12.736759 11.526088 10.407405 43 H 11.054619 12.213259 12.313020 11.263448 10.001025 44 H 7.088685 8.245778 8.555160 7.777027 6.541176 45 H 5.419229 6.517943 6.812315 6.091330 4.901677 46 H 6.433292 7.420276 7.299578 6.144506 4.914667 47 H 6.774066 7.930398 8.086418 7.124047 5.812606 48 H 7.826017 8.928283 8.927712 7.816115 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600730 6.418581 7.181770 7.195450 33 H 3.147787 3.670838 4.079436 4.070098 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294824 8.306287 9.593964 10.024511 9.210502 37 H 8.335469 9.140079 10.509869 11.159190 10.518686 38 H 10.049667 10.625019 12.010141 12.843352 12.381213 39 H 8.134270 8.165548 9.447858 10.583818 10.567429 40 H 5.881497 6.107369 7.446198 8.457409 8.301874 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732557 5.438117 5.221127 47 H 4.004045 4.723084 5.635245 5.956358 5.402243 48 H 2.662850 3.187453 3.923816 4.232237 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025311 4.971963 0.000000 35 H 2.829409 7.117599 4.766679 3.474743 0.000000 36 H 7.850809 8.751252 8.539580 5.213683 5.205115 37 H 9.141903 8.402543 9.278355 5.631266 6.814863 38 H 11.035689 9.148346 10.905967 7.020156 8.938929 39 H 9.429375 7.385251 9.487224 5.010284 8.078603 40 H 7.113871 6.458779 7.565493 2.740234 5.624273 41 H 3.368889 5.262723 4.234590 3.170632 4.520337 42 H 3.389604 7.961753 4.837074 6.929716 6.060441 43 H 2.135748 7.984884 4.096724 6.552637 4.572602 44 H 2.806357 5.153964 2.677122 3.641733 2.557115 45 H 4.104363 4.598883 3.786520 2.554963 3.024760 46 H 4.246114 7.405611 6.244750 2.639684 3.062175 47 H 4.424436 8.587073 6.821998 3.871227 2.512315 48 H 3.062603 7.870491 5.725147 3.737172 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305490 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301610 4.959075 4.305455 0.000000 40 H 4.763420 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801814 10.083007 7.316514 5.416457 42 H 11.087516 12.242321 13.914899 11.559056 9.476004 43 H 9.723338 11.167041 13.133734 11.532212 9.223536 44 H 6.023977 7.103707 9.055125 8.290410 6.096590 45 H 4.826025 5.525806 7.338639 6.660699 4.587128 46 H 5.803188 6.868350 8.444974 6.372317 4.036969 47 H 5.371115 6.958253 8.858588 7.544018 5.157539 48 H 6.700439 8.105763 9.917402 8.081605 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393293 6.056411 4.762142 4.403924 47 H 4.891526 6.870336 5.982150 4.904013 4.822615 48 H 3.550592 5.129145 4.542112 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613902241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000038 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2121 320. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000059 0.000000573 0.000000207 2 9 0.000000350 0.000001034 0.000000624 3 9 -0.000000294 0.000000486 -0.000000045 4 8 -0.000000076 -0.000000032 -0.000000075 5 7 0.000000785 -0.000000094 0.000000417 6 7 0.000000561 -0.000000496 0.000000340 7 7 0.000000931 -0.000000423 0.000000462 8 7 -0.000000083 -0.000000053 0.000000001 9 7 -0.000000397 -0.000002067 -0.000001066 10 6 0.000000817 -0.000000736 0.000000377 11 6 0.000000618 -0.000000062 0.000000515 12 6 0.000000467 0.000000211 0.000000352 13 6 0.000000039 0.000000297 0.000000187 14 6 -0.000000150 0.000000513 0.000000094 15 6 -0.000000559 0.000000846 -0.000000088 16 6 -0.000000348 0.000000530 -0.000000015 17 6 0.000000006 0.000000163 -0.000000019 18 6 -0.000000095 -0.000000187 -0.000000027 19 6 -0.000000467 -0.000001636 -0.000001002 20 6 -0.000000223 -0.000000535 -0.000000446 21 6 -0.000000106 -0.000000708 -0.000000399 22 6 -0.000000233 -0.000001099 -0.000000536 23 6 -0.000000236 -0.000001372 -0.000000748 24 6 -0.000000431 -0.000001100 -0.000000751 25 6 -0.000000468 -0.000000681 -0.000000540 26 6 0.000000016 0.000000558 0.000000221 27 6 -0.000000097 0.000000402 0.000000045 28 6 -0.000000202 0.000000684 0.000000088 29 6 0.000000004 0.000000968 0.000000368 30 6 0.000000135 0.000001115 0.000000578 31 6 0.000000067 0.000000965 0.000000421 32 1 0.000000885 -0.000001016 0.000000270 33 1 0.000000864 0.000000244 0.000000722 34 1 -0.000000168 -0.000000100 -0.000000142 35 1 0.000000001 0.000000890 0.000000316 36 1 -0.000000052 0.000000107 -0.000000010 37 1 0.000000044 -0.000000612 -0.000000183 38 1 -0.000000091 -0.000001264 -0.000000527 39 1 -0.000000569 -0.000001270 -0.000000927 40 1 -0.000000436 -0.000000598 -0.000000569 41 1 -0.000000252 0.000000153 -0.000000114 42 1 -0.000000043 0.000001141 0.000000417 43 1 0.000000259 0.000001389 0.000000712 44 1 0.000000564 0.000000417 0.000000620 45 1 0.000000441 -0.000000002 0.000000345 46 1 -0.000000638 0.000000526 -0.000000287 47 1 -0.000000647 0.000000973 -0.000000126 48 1 -0.000000551 0.000000961 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000032 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= -2.41D-11 DEPred=-1.77D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.75469666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -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 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.816403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976551 6.695307 2 9 0 -1.994933 10.815066 2.800228 3 9 0 2.386820 9.360400 -0.036209 4 8 0 1.081049 8.426431 4.479427 5 7 0 1.111864 11.203955 5.090586 6 7 0 2.122270 10.931488 5.941115 7 7 0 2.691576 12.622679 4.552994 8 7 0 -0.489685 7.380882 6.490442 9 7 0 3.765482 4.212469 11.970506 10 6 0 3.042668 11.807028 5.579358 11 6 0 1.468311 12.209220 4.271949 12 6 0 -0.110364 10.433914 5.116125 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352875 8.342783 4.378979 15 6 0 -1.366038 7.118864 3.456112 16 6 0 -1.475980 7.894156 5.808423 17 6 0 -2.183960 7.277344 8.050468 18 6 0 -0.864674 7.031824 7.769173 19 6 0 2.980416 4.692544 11.260194 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115382 6.360371 10.059262 22 6 0 0.815461 5.786743 10.908717 23 6 0 2.015187 5.282246 10.387342 24 6 0 2.268723 5.360295 9.011661 25 6 0 1.328100 5.933284 8.170921 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289557 1.978181 28 6 0 1.299768 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782586 10.869135 0.796869 31 6 0 -0.895173 10.438613 2.108432 32 1 0 3.999946 11.861950 6.080462 33 1 0 0.813909 12.605645 3.508066 34 1 0 0.898238 7.980068 5.329393 35 1 0 -2.211524 8.977201 4.142405 36 1 0 -2.733959 7.069975 8.957255 37 1 0 -1.029281 6.767048 10.479598 38 1 0 0.623736 5.734223 11.974963 39 1 0 3.197135 4.969691 8.608948 40 1 0 1.518978 5.987421 7.104995 41 1 0 1.958257 8.675599 2.423277 42 1 0 0.459442 10.823627 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941489 11.084453 4.839070 45 1 0 -0.251446 10.109602 6.148625 46 1 0 -0.485088 6.498892 3.638102 47 1 0 -2.260445 6.516997 3.635714 48 1 0 -1.365589 7.427196 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879325 5.595376 2.844135 0.000000 6 N 5.930894 5.179777 6.186008 3.081555 1.348539 7 N 7.626729 5.320058 5.638805 4.495298 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374979 9 N 9.342829 12.683481 13.136328 9.004439 10.161489 10 C 7.211362 5.838234 6.160415 4.060324 2.081009 11 C 6.590736 4.012940 5.245918 3.808216 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049701 16 C 1.734644 4.224958 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519743 4.973230 5.919597 18 C 2.540648 6.346717 8.770317 4.068562 5.337434 19 C 8.183197 11.567645 12.237236 7.970465 9.162643 20 C 3.979691 7.629876 9.467411 4.744955 6.048056 21 C 4.695275 8.721846 10.824958 6.069152 7.046572 22 C 6.069271 9.946353 11.620309 6.955160 7.955167 23 C 6.759254 10.210654 11.199101 6.757364 7.996140 24 C 6.292594 9.301355 9.893368 5.599366 7.131726 25 C 4.977815 7.982399 8.956729 4.461384 6.108617 26 C 5.260834 2.372492 3.623977 2.357390 3.010434 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033114 4.670858 29 C 7.835310 3.614989 2.350868 4.945754 5.143243 30 C 6.922375 2.342254 3.607692 4.795954 4.705003 31 C 5.602072 1.352690 4.066142 3.684556 3.675213 32 H 7.998601 6.913355 6.802469 4.783938 3.123112 33 H 6.772241 3.405408 5.056436 4.298922 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239771 35 H 2.843510 2.286066 6.225145 3.355290 4.111251 36 H 2.447740 7.244367 10.599567 6.036986 6.843337 37 H 4.419135 8.734509 11.356822 6.573362 7.301512 38 H 6.765952 10.809632 12.669880 7.977479 8.806297 39 H 7.118199 9.739980 9.730040 5.786175 7.456090 40 H 4.921981 7.361029 7.945246 3.610285 5.606765 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112199 43 H 7.364058 2.554662 4.507654 5.765366 5.435046 44 H 4.146947 2.310669 6.149662 3.359328 2.072149 45 H 3.494186 3.840468 6.765643 2.719344 2.043445 46 H 4.204446 4.648766 5.471439 2.622217 5.176638 47 H 3.462235 4.386562 6.570011 3.939971 5.954552 48 H 4.608822 3.468106 4.877589 3.358017 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430440 0.000000 9 N 9.175998 11.265185 7.627345 0.000000 10 C 1.320821 1.357194 5.735709 9.952214 0.000000 11 C 2.201448 1.321481 5.662888 11.335467 2.085588 12 C 2.431634 3.599816 3.369516 10.035492 3.470106 13 C 3.293715 4.408996 2.965450 10.001892 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357342 6.776706 16 C 4.710669 6.426784 1.304369 8.888139 5.981740 17 C 6.028745 8.035906 2.305422 7.756031 7.344526 18 C 5.241280 7.365350 1.377538 6.858448 6.547151 19 C 8.243388 10.390236 6.482230 1.162473 9.104485 20 C 5.629720 7.866683 2.461138 5.389761 6.853443 21 C 6.546857 8.798551 3.730687 4.829849 7.727153 22 C 7.270022 9.520769 4.875022 3.508328 8.343041 23 C 7.189878 9.401015 5.085714 2.591209 8.169773 24 C 6.363010 8.532335 4.248310 3.508925 7.344389 25 C 5.530352 7.726349 2.867733 4.831033 6.645059 26 C 4.018419 4.363596 4.421631 11.335525 4.647806 27 C 4.390756 4.473064 5.177744 11.501340 4.770328 28 C 5.474865 5.047111 6.527006 12.814545 5.615799 29 C 6.166528 5.501610 7.202098 13.905514 6.288491 30 C 5.908074 5.408622 6.683597 13.778472 6.195515 31 C 4.902790 4.859094 5.358745 12.559741 5.424618 32 H 2.100200 2.150279 6.356480 9.657233 1.081898 33 H 3.230222 2.148906 6.155654 12.278847 3.145697 34 H 3.253205 5.037132 1.906145 8.155997 4.393937 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898648 8.925607 3.349417 7.712831 8.198736 37 H 6.919007 9.124572 4.072017 5.633688 8.123700 38 H 8.103363 10.335009 5.833623 3.490891 9.145159 39 H 6.619343 8.676093 4.888206 3.492345 7.480070 40 H 5.114918 7.205162 2.520741 5.645390 6.206209 41 H 4.182238 4.544545 4.920421 10.692762 4.576313 42 H 7.113806 6.226981 8.275438 14.906970 7.113147 43 H 6.704940 6.078251 7.445183 14.691915 6.964374 44 H 3.259528 3.955647 4.080146 10.965269 4.116267 45 H 2.520533 4.186045 2.760346 9.209028 3.749200 46 H 5.634722 6.959094 2.985594 9.629332 6.662570 47 H 6.634063 7.914750 3.468625 10.539991 7.738552 48 H 6.076986 6.932216 4.175832 11.318494 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379717 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883099 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965561 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669245 4.379710 4.263928 3.667475 4.342975 19 C 10.374124 8.959120 8.918852 8.913629 9.256478 20 C 7.385881 5.359528 5.276055 4.929758 5.473958 21 C 8.379147 6.405340 6.522890 6.142228 6.763212 22 C 9.258569 7.483813 7.588483 7.339789 7.878756 23 C 9.256353 7.670944 7.620079 7.537318 7.927660 24 C 8.367395 6.824725 6.587912 6.593403 6.867909 25 C 7.389791 5.626422 5.332747 5.231839 5.558183 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723696 3.582587 2.532686 3.619728 3.661339 28 C 4.385125 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585258 4.860600 5.904205 34 H 4.396464 2.661601 1.921874 2.470295 3.062319 35 H 4.899379 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624969 6.561795 6.816875 6.309136 7.040350 38 H 10.098282 8.346835 8.551346 8.271067 8.857045 39 H 8.614475 7.279910 6.928132 7.069158 7.210632 40 H 6.836630 5.136308 4.614072 4.607216 4.787257 41 H 4.017974 3.823911 2.724596 3.859940 3.813281 42 H 5.519588 6.129900 5.434732 6.172667 6.057265 43 H 4.997295 5.073673 4.697669 5.095514 5.347456 44 H 2.719166 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732479 4.175699 46 H 6.068391 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511155 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749269 10.281205 6.755867 27 C 4.868284 7.230037 6.544864 10.512412 7.360063 28 C 6.122626 8.522814 7.897537 11.846703 8.739653 29 C 6.573670 8.983915 8.545679 12.898016 9.538874 30 C 5.869154 8.214591 7.958939 12.719734 9.088215 31 C 4.527862 6.852911 6.606900 11.480081 7.760468 32 H 6.767803 7.946082 7.060197 8.903338 7.156340 33 H 5.721308 7.616523 7.214025 11.287445 8.078930 34 H 2.423585 4.171093 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779750 4.033556 2.685834 4.591098 2.151776 41 H 4.885065 7.125894 6.264945 9.746827 6.893311 42 H 7.638030 10.050811 9.622254 13.915462 10.609270 43 H 6.515006 8.776602 8.662072 13.615030 9.866120 44 H 3.376880 5.133312 5.001520 9.872623 6.121880 45 H 2.554099 3.920880 3.531989 8.118965 4.475603 46 H 2.763860 4.791777 4.182565 8.565565 5.078199 47 H 2.689352 4.480405 4.393029 9.430162 5.579016 48 H 3.434340 5.703705 5.399249 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070265 9.022088 7.912752 6.702729 27 C 8.693429 9.600048 9.352073 8.129132 7.045210 28 C 10.076190 10.982960 10.710595 9.465831 8.406499 29 C 10.839131 11.845550 11.699429 10.509324 9.368643 30 C 10.323083 11.429520 11.446311 10.350875 9.121089 31 C 8.969718 10.100058 10.178343 9.135323 7.873672 32 H 7.939404 8.388153 8.110547 7.338976 6.830656 33 H 9.098637 10.063153 10.119273 9.214182 8.156409 34 H 5.101226 5.995530 5.840263 4.722345 3.528228 35 H 6.800795 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248913 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244302 9.036269 8.657044 7.382034 6.399437 42 H 11.916424 12.911795 12.736760 11.526079 10.407395 43 H 11.054631 12.213270 12.313021 11.263440 10.001016 44 H 7.088710 8.245800 8.555166 7.777015 6.541163 45 H 5.419256 6.517965 6.812321 6.091318 4.901661 46 H 6.433286 7.420271 7.299578 6.144511 4.914673 47 H 6.774053 7.930386 8.086415 7.124053 5.812614 48 H 7.826014 8.928280 8.927712 7.816118 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617317 5.600738 6.418593 7.181782 7.195460 33 H 3.147773 3.670818 4.079415 4.070082 3.593723 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593965 10.024512 9.210503 37 H 8.335490 9.140098 10.509889 11.159210 10.518707 38 H 10.049683 10.625035 12.010157 12.843367 12.381229 39 H 8.134252 8.165530 9.447840 10.583800 10.567413 40 H 5.881475 6.107347 7.446177 8.457390 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321365 3.651475 4.732554 5.438113 5.221124 47 H 4.004044 4.723083 5.635243 5.956357 5.402242 48 H 2.662850 3.187452 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462592 0.000000 33 H 3.094505 4.161867 0.000000 34 H 4.431180 5.025307 4.971952 0.000000 35 H 2.829409 7.117598 4.766680 3.474742 0.000000 36 H 7.850811 8.751253 8.539594 5.213684 5.205115 37 H 9.141925 8.402591 9.278406 5.631284 6.814872 38 H 11.035706 9.148385 10.906005 7.020169 8.938935 39 H 9.429359 7.385186 9.487179 5.010268 8.078598 40 H 7.113852 6.458712 7.565442 2.740206 5.624266 41 H 3.368889 5.262730 4.234567 3.170633 4.520337 42 H 3.389604 7.961767 4.837059 6.929716 6.060440 43 H 2.135748 7.984894 4.096722 6.552637 4.572602 44 H 2.806357 5.153963 2.677129 3.641733 2.557116 45 H 4.104363 4.598880 3.786524 2.554962 3.024758 46 H 4.246112 7.405609 6.244736 2.639685 3.062175 47 H 4.424436 8.587072 6.821992 3.871227 2.512316 48 H 3.062601 7.870494 5.725137 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801832 10.083022 7.316495 5.416434 42 H 11.087517 12.242340 13.914915 11.559039 9.475985 43 H 9.723340 11.167062 13.133750 11.532196 9.223518 44 H 6.023987 7.103748 9.055156 8.290387 6.096561 45 H 4.826034 5.525850 7.338671 6.660675 4.587093 46 H 5.803184 6.868342 8.444966 6.372326 4.036983 47 H 5.371107 6.958235 8.858572 7.544030 5.157558 48 H 6.700434 8.105759 9.917398 8.081610 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772408 0.000000 46 H 3.490529 6.393290 6.056409 4.762142 4.403924 47 H 4.891525 6.870335 5.982149 4.904015 4.822614 48 H 3.550592 5.129143 4.542110 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614225574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000038 0.000000594 0.000000197 2 9 0.000000277 0.000001076 0.000000644 3 9 -0.000000321 0.000000510 -0.000000036 4 8 -0.000000140 0.000000013 -0.000000092 5 7 0.000000510 -0.000000114 0.000000401 6 7 0.000000705 -0.000000596 0.000000270 7 7 0.000000858 -0.000000445 0.000000596 8 7 -0.000000241 0.000000058 -0.000000229 9 7 -0.000000438 -0.000002029 -0.000001094 10 6 0.000000835 -0.000000591 0.000000273 11 6 0.000000943 -0.000000011 0.000000566 12 6 0.000000397 0.000000125 0.000000400 13 6 0.000000047 0.000000347 0.000000114 14 6 -0.000000152 0.000000657 0.000000155 15 6 -0.000000514 0.000000755 -0.000000096 16 6 -0.000000030 0.000000277 0.000000107 17 6 -0.000000141 0.000000152 0.000000028 18 6 -0.000000188 -0.000000074 -0.000000284 19 6 -0.000000585 -0.000001603 -0.000001123 20 6 -0.000000207 -0.000000521 -0.000000348 21 6 -0.000000066 -0.000000769 -0.000000153 22 6 0.000000083 -0.000001193 -0.000000615 23 6 -0.000000352 -0.000001296 -0.000000715 24 6 -0.000000485 -0.000001164 -0.000000537 25 6 -0.000000204 -0.000000840 -0.000000587 26 6 0.000000069 0.000000549 0.000000221 27 6 -0.000000185 0.000000451 0.000000074 28 6 -0.000000125 0.000000596 0.000000177 29 6 -0.000000010 0.000000989 0.000000340 30 6 0.000000113 0.000001143 0.000000511 31 6 0.000000217 0.000000869 0.000000505 32 1 0.000000857 -0.000001015 0.000000262 33 1 0.000000805 0.000000228 0.000000713 34 1 -0.000000124 -0.000000126 -0.000000159 35 1 -0.000000017 0.000000846 0.000000326 36 1 -0.000000025 0.000000114 0.000000056 37 1 0.000000010 -0.000000531 -0.000000207 38 1 -0.000000078 -0.000001224 -0.000000590 39 1 -0.000000632 -0.000001269 -0.000000925 40 1 -0.000000506 -0.000000587 -0.000000607 41 1 -0.000000247 0.000000162 -0.000000136 42 1 -0.000000037 0.000001147 0.000000399 43 1 0.000000241 0.000001400 0.000000714 44 1 0.000000572 0.000000434 0.000000573 45 1 0.000000455 0.000000027 0.000000361 46 1 -0.000000682 0.000000537 -0.000000297 47 1 -0.000000670 0.000000964 -0.000000123 48 1 -0.000000555 0.000000979 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000047 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= -1.23D-11 DEPred=-6.82D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.82645914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 -0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 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D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.583421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976549 6.695303 2 9 0 -1.994932 10.815060 2.800228 3 9 0 2.386833 9.360416 -0.036202 4 8 0 1.081052 8.426428 4.479427 5 7 0 1.111854 11.203957 5.090589 6 7 0 2.122271 10.931486 5.941104 7 7 0 2.691547 12.622705 4.553006 8 7 0 -0.489684 7.380871 6.490436 9 7 0 3.765476 4.212461 11.970506 10 6 0 3.042657 11.807041 5.579354 11 6 0 1.468285 12.209238 4.271965 12 6 0 -0.110368 10.433906 5.116128 13 6 0 -0.055272 9.193677 4.184159 14 6 0 -1.352872 8.342774 4.378974 15 6 0 -1.366029 7.118856 3.456106 16 6 0 -1.475979 7.894146 5.808418 17 6 0 -2.183957 7.277346 8.050467 18 6 0 -0.864672 7.031821 7.769169 19 6 0 2.980412 4.692538 11.260194 20 6 0 0.122899 6.437260 8.679395 21 6 0 -0.115357 6.360420 10.059267 22 6 0 0.815484 5.786792 10.908722 23 6 0 2.015185 5.282241 10.387341 24 6 0 2.268698 5.360239 9.011653 25 6 0 1.328077 5.933230 8.170912 26 6 0 0.068883 9.646685 2.734786 27 6 0 1.185285 9.289562 1.978185 28 6 0 1.299777 9.720097 0.665691 29 6 0 0.335910 10.505881 0.054372 30 6 0 -0.782581 10.869139 0.796872 31 6 0 -0.895170 10.438612 2.108434 32 1 0 3.999938 11.861965 6.080450 33 1 0 0.813872 12.605668 3.508093 34 1 0 0.898240 7.980061 5.329390 35 1 0 -2.211522 8.977190 4.142398 36 1 0 -2.733954 7.069980 8.957255 37 1 0 -1.029236 6.767143 10.479605 38 1 0 0.623778 5.734313 11.974974 39 1 0 3.197090 4.969594 8.608936 40 1 0 1.518936 5.987329 7.104981 41 1 0 1.958265 8.675605 2.423281 42 1 0 0.459452 10.823639 -0.974774 43 1 0 -1.569417 11.481995 0.371147 44 1 0 -0.941498 11.084441 4.839076 45 1 0 -0.251446 10.109591 6.148628 46 1 0 -0.485079 6.498885 3.638099 47 1 0 -2.260436 6.516988 3.635704 48 1 0 -1.365576 7.427190 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916175 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792525 0.000000 5 N 5.441301 3.879319 5.595373 2.844140 0.000000 6 N 5.930893 5.179771 6.185988 3.081551 1.348539 7 N 7.626719 5.320047 5.638813 4.495315 2.190268 8 N 2.553706 5.260900 7.402023 2.757637 4.374983 9 N 9.342828 12.683479 13.136329 9.004439 10.161495 10 C 7.211358 5.838225 6.160401 4.060330 2.081009 11 C 6.590722 4.012931 5.245934 3.808233 1.344537 12 C 4.083913 3.010026 5.825366 2.419677 1.444803 13 C 4.031220 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712557 3.806261 5.595067 2.957217 5.049702 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333732 9.519743 4.973228 5.919588 18 C 2.540648 6.346713 8.770317 4.068560 5.337431 19 C 8.183196 11.567643 12.237237 7.970464 9.162647 20 C 3.979691 7.629873 9.467411 4.744953 6.048054 21 C 4.695276 8.721827 10.824944 6.069134 7.046534 22 C 6.069272 9.946336 11.620296 6.955145 7.955135 23 C 6.759252 10.210652 11.199101 6.757363 7.996142 24 C 6.292591 9.301367 9.893384 5.599383 7.131765 25 C 4.977813 7.982413 8.956745 4.461403 6.108658 26 C 5.260831 2.372493 3.623977 2.357389 3.010431 27 C 6.418392 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670854 29 C 7.835308 3.614989 2.350868 4.945753 5.143237 30 C 6.922372 2.342254 3.607692 4.795954 4.704996 31 C 5.602068 1.352690 4.066142 3.684555 3.675207 32 H 7.998600 6.913345 6.802448 4.783941 3.123112 33 H 6.772221 3.405397 5.056471 4.298945 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239778 35 H 2.843509 2.286067 6.225145 3.355290 4.111251 36 H 2.447741 7.244361 10.599567 6.036983 6.843326 37 H 4.419137 8.734475 11.356795 6.573331 7.301444 38 H 6.765954 10.809607 12.669858 7.977456 8.806246 39 H 7.118196 9.740004 9.730069 5.786205 7.456155 40 H 4.921976 7.361058 7.945279 3.610330 5.606844 41 H 6.555324 4.510779 2.588762 2.249295 3.771406 42 H 8.869008 4.502745 2.595522 5.990102 6.112193 43 H 7.364054 2.554662 4.507654 5.765365 5.435039 44 H 4.146929 2.310669 6.149665 3.359328 2.072148 45 H 3.494176 3.840470 6.765641 2.719342 2.043446 46 H 4.204452 4.648769 5.471445 2.622216 5.176642 47 H 3.462246 4.386564 6.570013 3.939971 5.954553 48 H 4.608828 3.468110 4.877591 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441953 6.430451 0.000000 9 N 9.176008 11.265205 7.627344 0.000000 10 C 1.320821 1.357194 5.735720 9.952233 0.000000 11 C 2.201448 1.321481 5.662895 11.335478 2.085588 12 C 2.431635 3.599816 3.369514 10.035489 3.470107 13 C 3.293711 4.409002 2.965450 10.001891 4.286421 14 C 4.606333 5.891131 2.475606 10.044319 5.723873 15 C 5.734074 6.925278 3.169194 10.357340 6.776708 16 C 4.710673 6.426788 1.304369 8.888138 5.981746 17 C 6.028744 8.035897 2.305422 7.756029 7.344524 18 C 5.241283 7.365351 1.377538 6.858447 6.547155 19 C 8.243397 10.390254 6.482229 1.162473 9.104503 20 C 5.629725 7.866688 2.461138 5.389760 6.853451 21 C 6.546823 8.798513 3.730682 4.829848 7.727118 22 C 7.269993 9.520738 4.875018 3.508327 8.343013 23 C 7.189886 9.401029 5.085713 2.591209 8.169789 24 C 6.363058 8.532395 4.248313 3.508924 7.344450 25 C 5.530403 7.726408 2.867738 4.831032 6.645119 26 C 4.018407 4.363598 4.421631 11.335525 4.647799 27 C 4.390739 4.473072 5.177744 11.501340 4.770320 28 C 5.474846 5.047116 6.527006 12.814545 5.615785 29 C 6.166510 5.501607 7.202098 13.905514 6.288475 30 C 5.908060 5.408614 6.683597 13.778471 6.195501 31 C 4.902778 4.859088 5.358745 12.559739 5.424607 32 H 2.100200 2.150279 6.356493 9.657258 1.081898 33 H 3.230222 2.148906 6.155659 12.278857 3.145697 34 H 3.253207 5.037149 1.906146 8.155996 4.393948 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898646 8.925595 3.349417 7.712826 8.198731 37 H 6.918941 9.124496 4.072008 5.633689 8.123629 38 H 8.103312 10.334952 5.833618 3.490891 9.145105 39 H 6.619420 8.676189 4.888211 3.492344 7.480167 40 H 5.115009 7.205263 2.520750 5.645390 6.206312 41 H 4.182222 4.544561 4.920422 10.692763 4.576308 42 H 7.113787 6.226977 8.275438 14.906970 7.113130 43 H 6.704926 6.078238 7.445182 14.691914 6.964359 44 H 3.259531 3.955643 4.080141 10.965264 4.116266 45 H 2.520538 4.186044 2.760345 9.209022 3.749203 46 H 5.634719 6.959108 2.985591 9.629328 6.662575 47 H 6.634062 7.914756 3.468624 10.539990 7.738554 48 H 6.076979 6.932222 4.175830 11.318491 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379725 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883107 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503240 2.479221 17 C 7.206907 4.782676 4.811648 3.912250 4.669291 18 C 6.669241 4.379702 4.263924 3.667474 4.342977 19 C 10.374134 8.959116 8.918850 8.913628 9.256476 20 C 7.385881 5.359521 5.276052 4.929758 5.473959 21 C 8.379108 6.405305 6.522871 6.142222 6.763219 22 C 9.258537 7.483783 7.588467 7.339784 7.878761 23 C 9.256360 7.670939 7.620077 7.537317 7.927659 24 C 8.367443 6.824747 6.587927 6.593406 6.867902 25 C 7.389839 5.626448 5.332764 5.231844 5.558175 26 C 3.299685 2.514486 1.523586 2.534744 2.994862 27 C 3.723711 3.582587 2.532686 3.619729 3.661341 28 C 4.385137 4.722755 3.806953 4.766763 4.653965 29 C 4.687407 5.081901 4.350867 5.121835 5.093165 30 C 4.351842 4.392866 3.848358 4.420317 4.634281 31 C 3.660860 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456892 5.211565 6.628145 7.627442 33 H 1.081163 2.855967 3.585270 4.860605 5.904217 34 H 4.396480 2.661602 1.921875 2.470296 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125437 5.740511 5.870935 4.948540 5.668884 37 H 8.624895 6.561735 6.816841 6.309125 7.040360 38 H 10.098227 8.346790 8.551321 8.271060 8.857053 39 H 8.614554 7.279951 6.928159 7.069164 7.210620 40 H 6.836717 5.136362 4.614109 4.607225 4.787240 41 H 4.017994 3.823910 2.724596 3.859941 3.813283 42 H 5.519592 6.129900 5.434732 6.172668 6.057268 43 H 4.997288 5.073673 4.697669 5.095515 5.347459 44 H 2.719160 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732482 4.175700 46 H 6.068405 4.220115 2.782951 2.168384 1.092501 47 H 6.834464 4.707090 3.511156 2.170166 1.092915 48 H 5.862934 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735087 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451089 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749266 10.281204 6.755865 27 C 4.868285 7.230036 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545677 12.898015 9.538872 30 C 5.869154 8.214588 7.958937 12.719733 9.088213 31 C 4.527861 6.852907 6.606897 11.480079 7.760465 32 H 6.767810 7.946084 7.060205 8.903362 7.156352 33 H 5.721306 7.616505 7.214018 11.287453 8.078928 34 H 2.423585 4.171092 3.155875 7.093495 3.768809 35 H 2.118874 4.261833 4.330350 9.796807 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939243 37 H 4.825942 2.737591 2.728296 4.581548 2.162636 38 H 6.862964 5.066171 4.646267 2.673935 3.406736 39 H 6.183323 5.881605 4.632052 2.674486 3.407295 40 H 3.779755 4.033548 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893311 42 H 7.638031 10.050810 9.622252 13.915462 10.609269 43 H 6.515006 8.776598 8.662069 13.615029 9.866117 44 H 3.376873 5.133294 5.001508 9.872616 6.121869 45 H 2.554098 3.920867 3.531979 8.118958 4.475593 46 H 2.763860 4.791783 4.182566 8.565562 5.078199 47 H 2.689354 4.480416 4.393034 9.430162 5.579020 48 H 3.434340 5.703710 5.399250 10.233839 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410251 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030037 9.070249 9.022087 7.912766 6.702745 27 C 8.693413 9.600034 9.352072 8.129148 7.045227 28 C 10.076174 10.982946 10.710594 9.465846 8.406515 29 C 10.839115 11.845536 11.699428 10.509338 9.368659 30 C 10.323065 11.429504 11.446309 10.350889 9.121104 31 C 8.969699 10.100042 10.178341 9.135337 7.873687 32 H 7.939372 8.388128 8.110568 7.339045 6.830722 33 H 9.098597 10.063120 10.119278 9.214225 8.156453 34 H 5.101210 5.995517 5.840262 4.722360 3.528246 35 H 6.800788 8.069978 8.397440 7.540845 6.166310 36 H 2.928302 4.248918 5.272141 5.287031 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036255 8.657044 7.382051 6.399455 42 H 11.916408 12.911780 12.736760 11.526094 10.407410 43 H 11.054613 12.213254 12.313019 11.263453 10.001030 44 H 7.088672 8.245767 8.555158 7.777033 6.541183 45 H 5.419216 6.517932 6.812313 6.091337 4.901686 46 H 6.433293 7.420277 7.299576 6.144501 4.914662 47 H 6.774071 7.930401 8.086416 7.124040 5.812599 48 H 7.826018 8.928283 8.927710 7.816112 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617306 5.600724 6.418574 7.181761 7.195442 33 H 3.147793 3.670849 4.079446 4.070104 3.593733 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294822 8.306287 9.593964 10.024511 9.210500 37 H 8.335458 9.140069 10.509860 11.159180 10.518676 38 H 10.049658 10.625012 12.010134 12.843344 12.381205 39 H 8.134279 8.165559 9.447868 10.583827 10.567438 40 H 5.881509 6.107382 7.446210 8.457420 8.301885 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991177 4.929694 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321369 3.651480 4.732560 5.438119 5.221129 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187453 3.923817 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462579 0.000000 33 H 3.094512 4.161867 0.000000 34 H 4.431180 5.025316 4.971970 0.000000 35 H 2.829409 7.117599 4.766677 3.474743 0.000000 36 H 7.850807 8.751253 8.539571 5.213683 5.205116 37 H 9.141892 8.402522 9.278330 5.631257 6.814859 38 H 11.035681 9.148332 10.905949 7.020149 8.938927 39 H 9.429384 7.385295 9.487253 5.010294 8.078606 40 H 7.113882 6.458822 7.565523 2.740250 5.624276 41 H 3.368889 5.262719 4.234602 3.170632 4.520337 42 H 3.389604 7.961743 4.837080 6.929716 6.060440 43 H 2.135748 7.984876 4.096723 6.552637 4.572602 44 H 2.806358 5.153964 2.677119 3.641733 2.557114 45 H 4.104364 4.598884 3.786519 2.554962 3.024762 46 H 4.246116 7.405612 6.244756 2.639682 3.062176 47 H 4.424437 8.587074 6.822000 3.871226 2.512315 48 H 3.062604 7.870490 5.725152 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305499 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763415 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801805 10.083000 7.316525 5.416471 42 H 11.087516 12.242311 13.914892 11.559066 9.476014 43 H 9.723336 11.167030 13.133725 11.532221 9.223546 44 H 6.023969 7.103685 9.055109 8.290423 6.096607 45 H 4.826020 5.525784 7.338623 6.660713 4.587147 46 H 5.803190 6.868354 8.444976 6.372309 4.036959 47 H 5.371120 6.958263 8.858594 7.544008 5.157526 48 H 6.700441 8.105766 9.917403 8.081600 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562604 7.194310 6.082748 1.772408 0.000000 46 H 3.490533 6.393296 6.056414 4.762141 4.403923 47 H 4.891527 6.870338 5.982151 4.904011 4.822616 48 H 3.550592 5.129147 4.542114 4.412098 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613624920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000033 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1357 715. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1614 1396. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000069 0.000000558 0.000000245 2 9 0.000000370 0.000001021 0.000000616 3 9 -0.000000282 0.000000480 -0.000000050 4 8 -0.000000070 -0.000000026 -0.000000070 5 7 0.000000766 -0.000000208 0.000000515 6 7 0.000000470 -0.000000393 0.000000211 7 7 0.000001111 -0.000000345 0.000000465 8 7 -0.000000054 -0.000000053 -0.000000035 9 7 -0.000000426 -0.000002049 -0.000001093 10 6 0.000000794 -0.000000790 0.000000411 11 6 0.000000530 -0.000000186 0.000000586 12 6 0.000000536 0.000000267 0.000000353 13 6 0.000000040 0.000000349 0.000000215 14 6 -0.000000151 0.000000498 0.000000093 15 6 -0.000000567 0.000000836 -0.000000091 16 6 -0.000000355 0.000000521 0.000000014 17 6 0.000000004 0.000000151 -0.000000014 18 6 -0.000000110 -0.000000183 -0.000000024 19 6 -0.000000294 -0.000001740 -0.000000844 20 6 -0.000000195 -0.000000548 -0.000000403 21 6 -0.000000149 -0.000000672 -0.000000543 22 6 -0.000000420 -0.000001020 -0.000000479 23 6 -0.000000208 -0.000001391 -0.000000720 24 6 -0.000000405 -0.000001077 -0.000000953 25 6 -0.000000592 -0.000000615 -0.000000570 26 6 -0.000000018 0.000000560 0.000000222 27 6 -0.000000089 0.000000389 0.000000062 28 6 -0.000000213 0.000000704 0.000000051 29 6 -0.000000018 0.000000968 0.000000383 30 6 0.000000156 0.000001097 0.000000589 31 6 0.000000056 0.000000986 0.000000402 32 1 0.000000897 -0.000001006 0.000000266 33 1 0.000000828 0.000000279 0.000000663 34 1 -0.000000165 -0.000000110 -0.000000139 35 1 0.000000004 0.000000887 0.000000317 36 1 -0.000000048 0.000000115 -0.000000023 37 1 0.000000076 -0.000000639 -0.000000185 38 1 -0.000000086 -0.000001285 -0.000000475 39 1 -0.000000520 -0.000001282 -0.000000927 40 1 -0.000000424 -0.000000598 -0.000000527 41 1 -0.000000251 0.000000149 -0.000000104 42 1 -0.000000042 0.000001140 0.000000417 43 1 0.000000261 0.000001387 0.000000715 44 1 0.000000570 0.000000412 0.000000625 45 1 0.000000455 0.000000005 0.000000305 46 1 -0.000000642 0.000000529 -0.000000286 47 1 -0.000000646 0.000000970 -0.000000128 48 1 -0.000000553 0.000000959 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000053 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= 3.73D-11 DEPred=-1.58D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.37467582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A44 2.24916 0.00000 0.00000 0.00000 0.00000 2.24916 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A47 2.20472 0.00000 0.00000 0.00000 0.00000 2.20472 A48 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11497 A49 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A50 2.07518 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09003 -0.00000 0.00000 0.00000 0.00000 2.09003 A55 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A56 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00000 -0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00001 0.00001 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56102 D15 2.57660 -0.00000 0.00000 -0.00002 -0.00002 2.57659 D16 0.53646 -0.00000 0.00000 -0.00002 -0.00002 0.53644 D17 1.54053 -0.00000 0.00000 -0.00002 -0.00002 1.54051 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60507 D19 -2.64519 -0.00000 0.00000 -0.00002 -0.00002 -2.64521 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 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0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.772887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695307 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386820 9.360400 -0.036209 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111864 11.203954 5.090588 6 7 0 2.122268 10.931487 5.941119 7 7 0 2.691580 12.622674 4.552996 8 7 0 -0.489686 7.380882 6.490442 9 7 0 3.765484 4.212473 11.970506 10 6 0 3.042668 11.807024 5.579363 11 6 0 1.468315 12.209216 4.271950 12 6 0 -0.110364 10.433914 5.116125 13 6 0 -0.055274 9.193682 4.184159 14 6 0 -1.352876 8.342784 4.378979 15 6 0 -1.366040 7.118864 3.456112 16 6 0 -1.475981 7.894156 5.808423 17 6 0 -2.183961 7.277344 8.050468 18 6 0 -0.864675 7.031824 7.769172 19 6 0 2.980418 4.692548 11.260194 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115382 6.360369 10.059261 22 6 0 0.815461 5.786743 10.908716 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268725 5.360299 9.011661 25 6 0 1.328101 5.933287 8.170921 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185277 9.289557 1.978181 28 6 0 1.299767 9.720087 0.665686 29 6 0 0.335901 10.505872 0.054367 30 6 0 -0.782587 10.869136 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999945 11.861945 6.080469 33 1 0 0.813915 12.605641 3.508064 34 1 0 0.898237 7.980068 5.329392 35 1 0 -2.211525 8.977202 4.142405 36 1 0 -2.733959 7.069974 8.957254 37 1 0 -1.029283 6.767045 10.479597 38 1 0 0.623736 5.734222 11.974962 39 1 0 3.197138 4.969697 8.608948 40 1 0 1.518979 5.987425 7.104995 41 1 0 1.958257 8.675599 2.423277 42 1 0 0.459441 10.823627 -0.974780 43 1 0 -1.569423 11.481993 0.371144 44 1 0 -0.941489 11.084454 4.839069 45 1 0 -0.251448 10.109603 6.148625 46 1 0 -0.485089 6.498893 3.638101 47 1 0 -2.260446 6.516998 3.635714 48 1 0 -1.365591 7.427197 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879327 5.595377 2.844134 0.000000 6 N 5.930892 5.179779 6.186012 3.081555 1.348539 7 N 7.626730 5.320062 5.638804 4.495295 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374977 9 N 9.342829 12.683480 13.136326 9.004438 10.161485 10 C 7.211361 5.838237 6.160418 4.060322 2.081009 11 C 6.590737 4.012943 5.245916 3.808213 1.344537 12 C 4.083925 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878845 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712550 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519743 4.973230 5.919596 18 C 2.540648 6.346717 8.770317 4.068561 5.337433 19 C 8.183197 11.567644 12.237235 7.970463 9.162638 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721846 10.824958 6.069152 7.046570 22 C 6.069271 9.946353 11.620309 6.955159 7.955164 23 C 6.759254 10.210654 11.199099 6.757363 7.996136 24 C 6.292594 9.301354 9.893367 5.599365 7.131721 25 C 4.977815 7.982398 8.956727 4.461382 6.108612 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588154 4.075574 1.343024 4.033114 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705005 31 C 5.602072 1.352690 4.066142 3.684556 3.675215 32 H 7.998598 6.913358 6.802474 4.783937 3.123112 33 H 6.772244 3.405411 5.056430 4.298919 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239769 35 H 2.843511 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599567 6.036986 6.843337 37 H 4.419135 8.734510 11.356822 6.573362 7.301512 38 H 6.765952 10.809633 12.669880 7.977478 8.806295 39 H 7.118199 9.739979 9.730038 5.786172 7.456084 40 H 4.921981 7.361028 7.945244 3.610283 5.606760 41 H 6.555324 4.510779 2.588763 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112201 43 H 7.364058 2.554662 4.507654 5.765366 5.435049 44 H 4.146949 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204446 4.648765 5.471439 2.622217 5.176638 47 H 3.462234 4.386562 6.570010 3.939971 5.954552 48 H 4.608821 3.468105 4.877590 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441942 6.430437 0.000000 9 N 9.175991 11.265176 7.627345 0.000000 10 C 1.320821 1.357194 5.735705 9.952204 0.000000 11 C 2.201448 1.321481 5.662886 11.335460 2.085588 12 C 2.431634 3.599816 3.369515 10.035491 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891126 2.475606 10.044320 5.723871 15 C 5.734077 6.925269 3.169196 10.357343 6.776706 16 C 4.710667 6.426783 1.304369 8.888139 5.981738 17 C 6.028741 8.035905 2.305422 7.756031 7.344523 18 C 5.241276 7.365347 1.377538 6.858448 6.547147 19 C 8.243381 10.390227 6.482230 1.162473 9.104476 20 C 5.629716 7.866678 2.461138 5.389761 6.853437 21 C 6.546853 8.798548 3.730687 4.829849 7.727148 22 C 7.270017 9.520764 4.875022 3.508328 8.343035 23 C 7.189872 9.401007 5.085714 2.591209 8.169765 24 C 6.363003 8.532326 4.248310 3.508925 7.344380 25 C 5.530345 7.726341 2.867733 4.831033 6.645051 26 C 4.018421 4.363596 4.421631 11.335524 4.647808 27 C 4.390759 4.473063 5.177744 11.501339 4.770330 28 C 5.474869 5.047112 6.527005 12.814543 5.615802 29 C 6.166531 5.501613 7.202098 13.905513 6.288495 30 C 5.908077 5.408625 6.683597 13.778471 6.195519 31 C 4.902792 4.859097 5.358745 12.559740 5.424621 32 H 2.100200 2.150279 6.356476 9.657221 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253204 5.037128 1.906145 8.155996 4.393935 35 H 5.082948 6.123601 3.320578 10.941044 6.138346 36 H 6.898645 8.925606 3.349417 7.712831 8.198733 37 H 6.919005 9.124571 4.072017 5.633688 8.123697 38 H 8.103359 10.335005 5.833623 3.490891 9.145154 39 H 6.619335 8.676082 4.888205 3.492345 7.480059 40 H 5.114911 7.205153 2.520741 5.645390 6.206200 41 H 4.182241 4.544543 4.920420 10.692761 4.576314 42 H 7.113810 6.226984 8.275438 14.906969 7.113152 43 H 6.704943 6.078255 7.445182 14.691914 6.964379 44 H 3.259528 3.955648 4.080147 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209027 3.749200 46 H 5.634722 6.959092 2.985594 9.629333 6.662569 47 H 6.634063 7.914749 3.468625 10.539991 7.738551 48 H 6.076987 6.932216 4.175833 11.318495 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669243 4.379710 4.263928 3.667475 4.342975 19 C 10.374118 8.959119 8.918851 8.913629 9.256479 20 C 7.385877 5.359528 5.276055 4.929758 5.473958 21 C 8.379145 6.405341 6.522890 6.142228 6.763212 22 C 9.258566 7.483813 7.588483 7.339788 7.878756 23 C 9.256348 7.670942 7.620079 7.537318 7.927661 24 C 8.367389 6.824723 6.587911 6.593402 6.867910 25 C 7.389785 5.626420 5.332745 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723694 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351846 4.392866 3.848358 4.420316 4.634277 31 C 3.660864 3.108402 2.562017 3.123680 3.613681 32 H 3.130574 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585256 4.860600 5.904204 34 H 4.396461 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125454 5.740524 5.870939 4.948539 5.668877 37 H 8.624970 6.561796 6.816876 6.309136 7.040350 38 H 10.098280 8.346835 8.551346 8.271067 8.857045 39 H 8.614466 7.279908 6.928131 7.069157 7.210633 40 H 6.836622 5.136306 4.614070 4.607216 4.787258 41 H 4.017970 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057264 43 H 4.997298 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068389 4.220114 2.782950 2.168384 1.092501 47 H 6.834457 4.707090 3.511155 2.170166 1.092915 48 H 5.862926 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468778 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772242 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158038 3.762390 2.485247 3.716610 1.401804 26 C 3.860726 6.240638 5.749269 10.281204 6.755867 27 C 4.868284 7.230037 6.544864 10.512411 7.360063 28 C 6.122626 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983915 8.545679 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088215 31 C 4.527862 6.852911 6.606900 11.480080 7.760468 32 H 6.767801 7.946078 7.060192 8.903327 7.156333 33 H 5.721308 7.616525 7.214025 11.287440 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737581 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264945 9.746825 6.893310 42 H 7.638030 10.050811 9.622254 13.915461 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866120 44 H 3.376882 5.133314 5.001522 9.872622 6.121881 45 H 2.554099 3.920881 3.531989 8.118964 4.475603 46 H 2.763860 4.791777 4.182565 8.565566 5.078199 47 H 2.689352 4.480405 4.393029 9.430163 5.579016 48 H 3.434340 5.703705 5.399250 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030055 9.070265 9.022088 7.912750 6.702727 27 C 8.693429 9.600048 9.352072 8.129130 7.045209 28 C 10.076190 10.982960 10.710594 9.465829 8.406498 29 C 10.839131 11.845550 11.699428 10.509322 9.368642 30 C 10.323083 11.429520 11.446310 10.350874 9.121088 31 C 8.969718 10.100058 10.178342 9.135322 7.873671 32 H 7.939398 8.388146 8.110537 7.338965 6.830646 33 H 9.098637 10.063152 10.119269 9.214176 8.156405 34 H 5.101226 5.995530 5.840262 4.722344 3.528226 35 H 6.800795 8.069983 8.397441 7.540841 6.166304 36 H 2.928294 4.248913 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084233 41 H 8.244302 9.036268 8.657042 7.382032 6.399436 42 H 11.916424 12.911794 12.736759 11.526078 10.407394 43 H 11.054631 12.213270 12.313021 11.263438 10.001015 44 H 7.088712 8.245800 8.555166 7.777014 6.541162 45 H 5.419256 6.517966 6.812320 6.091316 4.901660 46 H 6.433286 7.420271 7.299579 6.144512 4.914674 47 H 6.774053 7.930386 8.086416 7.124054 5.812615 48 H 7.826014 8.928280 8.927713 7.816119 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617319 5.600741 6.418597 7.181787 7.195465 33 H 3.147771 3.670813 4.079410 4.070080 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593965 10.024512 9.210503 37 H 8.335491 9.140099 10.509889 11.159210 10.518708 38 H 10.049683 10.625034 12.010156 12.843367 12.381229 39 H 8.134250 8.165528 9.447838 10.583798 10.567411 40 H 5.881473 6.107344 7.446175 8.457388 8.301853 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991174 4.929691 4.985966 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221123 47 H 4.004044 4.723082 5.635243 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462596 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025304 4.971949 0.000000 35 H 2.829409 7.117598 4.766682 3.474742 0.000000 36 H 7.850811 8.751248 8.539596 5.213684 5.205115 37 H 9.141925 8.402587 9.278408 5.631284 6.814872 38 H 11.035706 9.148378 10.906004 7.020168 8.938935 39 H 9.429357 7.385174 9.487171 5.010266 8.078597 40 H 7.113850 6.458702 7.565436 2.740203 5.624266 41 H 3.368889 5.262732 4.234562 3.170633 4.520337 42 H 3.389604 7.961772 4.837057 6.929716 6.060440 43 H 2.135748 7.984899 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677131 3.641733 2.557117 45 H 4.104362 4.598880 3.786525 2.554963 3.024756 46 H 4.246111 7.405607 6.244734 2.639685 3.062175 47 H 4.424436 8.587071 6.821992 3.871227 2.512316 48 H 3.062601 7.870495 5.725136 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707962 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763430 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801832 10.083021 7.316492 5.416431 42 H 11.087517 12.242341 13.914915 11.559037 9.475983 43 H 9.723340 11.167063 13.133750 11.532195 9.223517 44 H 6.023990 7.103751 9.055157 8.290385 6.096560 45 H 4.826034 5.525851 7.338672 6.660673 4.587092 46 H 5.803184 6.868341 8.444966 6.372327 4.036985 47 H 5.371107 6.958234 8.858572 7.544032 5.157559 48 H 6.700434 8.105759 9.917398 8.081611 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056408 4.762142 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615370141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2597. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2597. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3638 725. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000123 0.000000621 0.000000165 2 9 0.000000269 0.000001085 0.000000648 3 9 -0.000000333 0.000000513 -0.000000028 4 8 -0.000000176 0.000000028 -0.000000090 5 7 0.000000639 0.000000003 0.000000380 6 7 0.000000691 -0.000000612 0.000000226 7 7 0.000000765 -0.000000363 0.000000484 8 7 -0.000000287 0.000000038 -0.000000111 9 7 -0.000000462 -0.000002011 -0.000001115 10 6 0.000000827 -0.000000726 0.000000421 11 6 0.000000874 -0.000000064 0.000000543 12 6 0.000000397 0.000000132 0.000000427 13 6 0.000000079 0.000000325 0.000000113 14 6 -0.000000148 0.000000691 0.000000134 15 6 -0.000000496 0.000000737 -0.000000107 16 6 0.000000035 0.000000281 0.000000068 17 6 -0.000000047 0.000000128 0.000000023 18 6 -0.000000152 -0.000000094 -0.000000288 19 6 -0.000000419 -0.000001716 -0.000000976 20 6 -0.000000236 -0.000000514 -0.000000325 21 6 -0.000000048 -0.000000767 -0.000000264 22 6 -0.000000011 -0.000001153 -0.000000580 23 6 -0.000000455 -0.000001230 -0.000000787 24 6 -0.000000477 -0.000001149 -0.000000671 25 6 -0.000000260 -0.000000823 -0.000000538 26 6 0.000000057 0.000000553 0.000000237 27 6 -0.000000184 0.000000456 0.000000064 28 6 -0.000000106 0.000000582 0.000000182 29 6 -0.000000027 0.000001000 0.000000347 30 6 0.000000121 0.000001145 0.000000488 31 6 0.000000233 0.000000855 0.000000509 32 1 0.000000890 -0.000000997 0.000000268 33 1 0.000000840 0.000000208 0.000000742 34 1 -0.000000127 -0.000000117 -0.000000177 35 1 -0.000000028 0.000000840 0.000000326 36 1 -0.000000017 0.000000114 0.000000058 37 1 0.000000015 -0.000000539 -0.000000193 38 1 -0.000000058 -0.000001246 -0.000000573 39 1 -0.000000608 -0.000001272 -0.000000899 40 1 -0.000000494 -0.000000584 -0.000000600 41 1 -0.000000244 0.000000160 -0.000000141 42 1 -0.000000035 0.000001143 0.000000399 43 1 0.000000240 0.000001400 0.000000718 44 1 0.000000566 0.000000425 0.000000559 45 1 0.000000444 0.000000031 0.000000369 46 1 -0.000000688 0.000000536 -0.000000298 47 1 -0.000000681 0.000000963 -0.000000118 48 1 -0.000000556 0.000000985 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -3.87D-11 DEPred=-1.77D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.35582974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-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 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 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0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 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=-1.027179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976550 6.695304 2 9 0 -1.994933 10.815062 2.800228 3 9 0 2.386829 9.360411 -0.036204 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111856 11.203956 5.090588 6 7 0 2.122271 10.931487 5.941107 7 7 0 2.691554 12.622699 4.553003 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765477 4.212462 11.970506 10 6 0 3.042659 11.807038 5.579355 11 6 0 1.468291 12.209234 4.271961 12 6 0 -0.110367 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352873 8.342777 4.378975 15 6 0 -1.366031 7.118858 3.456108 16 6 0 -1.475979 7.894149 5.808419 17 6 0 -2.183958 7.277346 8.050467 18 6 0 -0.864673 7.031822 7.769170 19 6 0 2.980413 4.692539 11.260194 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115363 6.360408 10.059265 22 6 0 0.815478 5.786780 10.908721 23 6 0 2.015185 5.282242 10.387341 24 6 0 2.268704 5.360252 9.011655 25 6 0 1.328083 5.933243 8.170914 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185283 9.289561 1.978184 28 6 0 1.299774 9.720094 0.665690 29 6 0 0.335907 10.505879 0.054370 30 6 0 -0.782582 10.869138 0.796871 31 6 0 -0.895171 10.438613 2.108433 32 1 0 3.999940 11.861962 6.080454 33 1 0 0.813881 12.605663 3.508086 34 1 0 0.898240 7.980063 5.329391 35 1 0 -2.211523 8.977192 4.142400 36 1 0 -2.733955 7.069979 8.957255 37 1 0 -1.029247 6.767119 10.479603 38 1 0 0.623768 5.734290 11.974971 39 1 0 3.197101 4.969618 8.608939 40 1 0 1.518947 5.987352 7.104985 41 1 0 1.958263 8.675604 2.423280 42 1 0 0.459449 10.823636 -0.974776 43 1 0 -1.569419 11.481994 0.371147 44 1 0 -0.941495 11.084444 4.839074 45 1 0 -0.251446 10.109594 6.148627 46 1 0 -0.485080 6.498887 3.638100 47 1 0 -2.260437 6.516990 3.635707 48 1 0 -1.365578 7.427191 2.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916176 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441303 3.879321 5.595374 2.844139 0.000000 6 N 5.930893 5.179772 6.185993 3.081552 1.348539 7 N 7.626721 5.320050 5.638812 4.495310 2.190268 8 N 2.553706 5.260900 7.402023 2.757637 4.374982 9 N 9.342828 12.683480 13.136329 9.004440 10.161494 10 C 7.211359 5.838227 6.160406 4.060328 2.081009 11 C 6.590725 4.012933 5.245930 3.808229 1.344537 12 C 4.083916 3.010026 5.825367 2.419677 1.444803 13 C 4.031220 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712556 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333733 9.519743 4.973229 5.919590 18 C 2.540648 6.346714 8.770317 4.068560 5.337432 19 C 8.183196 11.567644 12.237238 7.970465 9.162647 20 C 3.979691 7.629874 9.467411 4.744954 6.048055 21 C 4.695276 8.721832 10.824948 6.069139 7.046544 22 C 6.069271 9.946340 11.620300 6.955149 7.955144 23 C 6.759253 10.210653 11.199101 6.757364 7.996142 24 C 6.292592 9.301364 9.893381 5.599379 7.131756 25 C 4.977813 7.982409 8.956741 4.461399 6.108648 26 C 5.260831 2.372493 3.623977 2.357389 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670855 29 C 7.835308 3.614989 2.350868 4.945753 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704998 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998600 6.913348 6.802454 4.783940 3.123112 33 H 6.772226 3.405400 5.056463 4.298939 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239776 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244362 10.599567 6.036984 6.843328 37 H 4.419137 8.734483 11.356802 6.573339 7.301461 38 H 6.765954 10.809613 12.669864 7.977462 8.806259 39 H 7.118197 9.739998 9.730062 5.786198 7.456140 40 H 4.921977 7.361051 7.945271 3.610319 5.606825 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869008 4.502745 2.595523 5.990102 6.112195 43 H 7.364055 2.554662 4.507654 5.765365 5.435041 44 H 4.146933 2.310669 6.149664 3.359328 2.072148 45 H 3.494178 3.840470 6.765642 2.719343 2.043445 46 H 4.204451 4.648769 5.471444 2.622216 5.176641 47 H 3.462243 4.386564 6.570012 3.939971 5.954553 48 H 4.608826 3.468110 4.877590 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441951 6.430448 0.000000 9 N 9.176006 11.265201 7.627345 0.000000 10 C 1.320821 1.357195 5.735717 9.952229 0.000000 11 C 2.201448 1.321481 5.662894 11.335476 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293712 4.409001 2.965450 10.001892 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925276 3.169195 10.357340 6.776707 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028743 8.035899 2.305422 7.756029 7.344523 18 C 5.241282 7.365351 1.377538 6.858447 6.547154 19 C 8.243396 10.390250 6.482229 1.162473 9.104499 20 C 5.629724 7.866687 2.461138 5.389760 6.853449 21 C 6.546831 8.798523 3.730683 4.829848 7.727126 22 C 7.270001 9.520746 4.875019 3.508327 8.343020 23 C 7.189884 9.401026 5.085713 2.591209 8.169785 24 C 6.363047 8.532380 4.248312 3.508925 7.344435 25 C 5.530390 7.726394 2.867737 4.831033 6.645105 26 C 4.018410 4.363598 4.421631 11.335525 4.647801 27 C 4.390744 4.473070 5.177745 11.501341 4.770322 28 C 5.474852 5.047115 6.527006 12.814546 5.615789 29 C 6.166515 5.501609 7.202098 13.905515 6.288480 30 C 5.908064 5.408616 6.683597 13.778472 6.195505 31 C 4.902781 4.859090 5.358745 12.559740 5.424610 32 H 2.100201 2.150279 6.356490 9.657253 1.081898 33 H 3.230222 2.148906 6.155657 12.278855 3.145697 34 H 3.253207 5.037145 1.906146 8.155997 4.393945 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898646 8.925597 3.349417 7.712827 8.198732 37 H 6.918958 9.124515 4.072010 5.633688 8.123647 38 H 8.103325 10.334966 5.833619 3.490891 9.145119 39 H 6.619402 8.676166 4.888210 3.492344 7.480144 40 H 5.114987 7.205238 2.520748 5.645390 6.206287 41 H 4.182226 4.544557 4.920422 10.692764 4.576310 42 H 7.113792 6.226979 8.275438 14.906971 7.113135 43 H 6.704930 6.078242 7.445182 14.691915 6.964363 44 H 3.259530 3.955644 4.080143 10.965266 4.116266 45 H 2.520537 4.186044 2.760345 9.209024 3.749202 46 H 5.634720 6.959104 2.985591 9.629329 6.662574 47 H 6.634062 7.914755 3.468624 10.539990 7.738554 48 H 6.076981 6.932220 4.175831 11.318492 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479220 17 C 7.206909 4.782678 4.811649 3.912250 4.669289 18 C 6.669242 4.379704 4.263925 3.667474 4.342976 19 C 10.374132 8.959118 8.918851 8.913628 9.256476 20 C 7.385881 5.359523 5.276053 4.929758 5.473959 21 C 8.379118 6.405314 6.522876 6.142224 6.763217 22 C 9.258545 7.483791 7.588471 7.339785 7.878760 23 C 9.256359 7.670940 7.620078 7.537317 7.927659 24 C 8.367431 6.824742 6.587924 6.593405 6.867903 25 C 7.389827 5.626442 5.332760 5.231843 5.558177 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619728 3.661340 28 C 4.385135 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081902 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848358 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123680 3.613684 32 H 3.130574 4.456892 5.211565 6.628144 7.627442 33 H 1.081163 2.855967 3.585267 4.860603 5.904214 34 H 4.396476 2.661602 1.921875 2.470295 3.062317 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125441 5.740514 5.870936 4.948540 5.668882 37 H 8.624914 6.561750 6.816849 6.309128 7.040358 38 H 10.098241 8.346802 8.551328 8.271061 8.857051 39 H 8.614535 7.279942 6.928153 7.069163 7.210623 40 H 6.836696 5.136349 4.614100 4.607223 4.787244 41 H 4.017989 3.823911 2.724596 3.859940 3.813282 42 H 5.519592 6.129900 5.434732 6.172667 6.057267 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221221 45 H 3.299675 1.091393 2.176355 2.732481 4.175699 46 H 6.068402 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240635 5.749267 10.281205 6.755866 27 C 4.868284 7.230036 6.544863 10.512413 7.360063 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545677 12.898016 9.538873 30 C 5.869154 8.214589 7.958938 12.719734 9.088214 31 C 4.527861 6.852908 6.606898 11.480080 7.760466 32 H 6.767808 7.946083 7.060203 8.903357 7.156349 33 H 5.721307 7.616509 7.214020 11.287451 8.078928 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033550 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746828 6.893311 42 H 7.638030 10.050810 9.622253 13.915463 10.609269 43 H 6.515006 8.776599 8.662070 13.615029 9.866118 44 H 3.376875 5.133298 5.001511 9.872618 6.121872 45 H 2.554099 3.920870 3.531981 8.118960 4.475596 46 H 2.763860 4.791781 4.182565 8.565562 5.078199 47 H 2.689353 4.480413 4.393032 9.430161 5.579019 48 H 3.434340 5.703709 5.399250 10.233840 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070253 9.022088 7.912763 6.702741 27 C 8.693417 9.600038 9.352073 8.129144 7.045223 28 C 10.076178 10.982950 10.710595 9.465843 8.406512 29 C 10.839119 11.845540 11.699429 10.509335 9.368655 30 C 10.323070 11.429508 11.446310 10.350886 9.121100 31 C 8.969704 10.100046 10.178342 9.135334 7.873683 32 H 7.939380 8.388134 8.110563 7.339028 6.830706 33 H 9.098607 10.063129 10.119277 9.214214 8.156442 34 H 5.101214 5.995521 5.840262 4.722356 3.528242 35 H 6.800790 8.069979 8.397440 7.540844 6.166309 36 H 2.928300 4.248916 5.272142 5.287034 4.290763 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158925 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657044 7.382047 6.399451 42 H 11.916412 12.911784 12.736760 11.526091 10.407407 43 H 11.054618 12.213258 12.313020 11.263450 10.001027 44 H 7.088682 8.245775 8.555161 7.777029 6.541178 45 H 5.419226 6.517940 6.812315 6.091333 4.901680 46 H 6.433291 7.420275 7.299576 6.144503 4.914664 47 H 6.774066 7.930397 8.086416 7.124043 5.812603 48 H 7.826017 8.928282 8.927711 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617309 5.600729 6.418579 7.181767 7.195447 33 H 3.147788 3.670841 4.079438 4.070099 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335466 9.140076 10.509867 11.159187 10.518683 38 H 10.049665 10.625018 12.010140 12.843350 12.381211 39 H 8.134273 8.165552 9.447862 10.583821 10.567432 40 H 5.881501 6.107373 7.446202 8.457413 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929694 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651479 4.732558 5.438117 5.221128 47 H 4.004045 4.723084 5.635245 5.956359 5.402243 48 H 2.662851 3.187452 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462583 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025314 4.971965 0.000000 35 H 2.829409 7.117599 4.766678 3.474743 0.000000 36 H 7.850807 8.751252 8.539577 5.213683 5.205115 37 H 9.141900 8.402539 9.278349 5.631264 6.814862 38 H 11.035687 9.148346 10.905963 7.020154 8.938929 39 H 9.429378 7.385269 9.487235 5.010288 8.078604 40 H 7.113875 6.458795 7.565503 2.740239 5.624274 41 H 3.368889 5.262722 4.234593 3.170632 4.520337 42 H 3.389604 7.961750 4.837075 6.929716 6.060440 43 H 2.135748 7.984881 4.096723 6.552637 4.572601 44 H 2.806358 5.153964 2.677122 3.641733 2.557115 45 H 4.104364 4.598883 3.786520 2.554962 3.024761 46 H 4.246115 7.405611 6.244751 2.639682 3.062176 47 H 4.424437 8.587074 6.821998 3.871226 2.512315 48 H 3.062604 7.870491 5.725148 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456688 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801812 10.083006 7.316518 5.416462 42 H 11.087516 12.242318 13.914898 11.559060 9.476007 43 H 9.723337 11.167038 13.133732 11.532215 9.223539 44 H 6.023973 7.103701 9.055121 8.290414 6.096596 45 H 4.826023 5.525800 7.338635 6.660704 4.587134 46 H 5.803189 6.868350 8.444973 6.372313 4.036965 47 H 5.371117 6.958255 8.858588 7.544013 5.157533 48 H 6.700440 8.105764 9.917402 8.081602 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985944 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490532 6.393294 6.056413 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904013 4.822616 48 H 3.550591 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613673050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2491 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000084 0.000000544 0.000000254 2 9 0.000000342 0.000001036 0.000000626 3 9 -0.000000293 0.000000488 -0.000000048 4 8 -0.000000065 -0.000000030 -0.000000085 5 7 0.000000541 -0.000000269 0.000000459 6 7 0.000000610 -0.000000448 0.000000318 7 7 0.000001070 -0.000000486 0.000000607 8 7 -0.000000112 0.000000014 -0.000000205 9 7 -0.000000455 -0.000002027 -0.000001118 10 6 0.000000815 -0.000000598 0.000000233 11 6 0.000000789 -0.000000034 0.000000586 12 6 0.000000453 0.000000185 0.000000359 13 6 0.000000018 0.000000335 0.000000188 14 6 -0.000000154 0.000000546 0.000000130 15 6 -0.000000555 0.000000819 -0.000000089 16 6 -0.000000223 0.000000454 0.000000049 17 6 -0.000000124 0.000000163 0.000000017 18 6 -0.000000167 -0.000000134 -0.000000082 19 6 -0.000000367 -0.000001706 -0.000000912 20 6 -0.000000182 -0.000000559 -0.000000379 21 6 -0.000000143 -0.000000707 -0.000000382 22 6 -0.000000256 -0.000001092 -0.000000517 23 6 -0.000000251 -0.000001364 -0.000000722 24 6 -0.000000412 -0.000001102 -0.000000802 25 6 -0.000000445 -0.000000680 -0.000000597 26 6 0.000000000 0.000000566 0.000000218 27 6 -0.000000109 0.000000406 0.000000056 28 6 -0.000000191 0.000000677 0.000000090 29 6 -0.000000010 0.000000970 0.000000369 30 6 0.000000147 0.000001109 0.000000565 31 6 0.000000101 0.000000955 0.000000435 32 1 0.000000839 -0.000001026 0.000000251 33 1 0.000000786 0.000000265 0.000000653 34 1 -0.000000157 -0.000000115 -0.000000129 35 1 0.000000003 0.000000879 0.000000318 36 1 -0.000000037 0.000000114 -0.000000004 37 1 0.000000053 -0.000000611 -0.000000192 38 1 -0.000000086 -0.000001269 -0.000000512 39 1 -0.000000554 -0.000001273 -0.000000926 40 1 -0.000000449 -0.000000590 -0.000000559 41 1 -0.000000248 0.000000152 -0.000000111 42 1 -0.000000041 0.000001141 0.000000412 43 1 0.000000254 0.000001391 0.000000716 44 1 0.000000573 0.000000431 0.000000607 45 1 0.000000460 0.000000009 0.000000330 46 1 -0.000000652 0.000000531 -0.000000289 47 1 -0.000000647 0.000000973 -0.000000127 48 1 -0.000000553 0.000000963 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000032 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 3.91D-11 DEPred=-1.03D-11 R=-3.81D+00 Trust test=-3.81D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.92339654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 -0.00000 -0.00000 1.98254 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0.00000 2.09510 A59 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A62 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A63 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A68 2.04261 -0.00000 0.00000 0.00000 0.00000 2.04261 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 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=-8.786002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976550 6.695306 2 9 0 -1.994934 10.815066 2.800227 3 9 0 2.386821 9.360401 -0.036208 4 8 0 1.081048 8.426431 4.479427 5 7 0 1.111863 11.203954 5.090588 6 7 0 2.122268 10.931487 5.941118 7 7 0 2.691578 12.622676 4.552997 8 7 0 -0.489686 7.380882 6.490441 9 7 0 3.765484 4.212472 11.970505 10 6 0 3.042668 11.807025 5.579362 11 6 0 1.468313 12.209217 4.271950 12 6 0 -0.110365 10.433913 5.116125 13 6 0 -0.055274 9.193681 4.184159 14 6 0 -1.352876 8.342783 4.378979 15 6 0 -1.366039 7.118864 3.456111 16 6 0 -1.475981 7.894155 5.808423 17 6 0 -2.183961 7.277344 8.050468 18 6 0 -0.864674 7.031824 7.769172 19 6 0 2.980418 4.692547 11.260194 20 6 0 0.122898 6.437263 8.679397 21 6 0 -0.115381 6.360372 10.059261 22 6 0 0.815462 5.786746 10.908716 23 6 0 2.015189 5.282248 10.387341 24 6 0 2.268724 5.360295 9.011660 25 6 0 1.328100 5.933284 8.170920 26 6 0 0.068879 9.646685 2.734784 27 6 0 1.185278 9.289557 1.978181 28 6 0 1.299768 9.720087 0.665686 29 6 0 0.335901 10.505873 0.054367 30 6 0 -0.782586 10.869136 0.796869 31 6 0 -0.895174 10.438613 2.108432 32 1 0 3.999945 11.861946 6.080468 33 1 0 0.813913 12.605642 3.508065 34 1 0 0.898237 7.980067 5.329392 35 1 0 -2.211525 8.977201 4.142405 36 1 0 -2.733959 7.069975 8.957255 37 1 0 -1.029280 6.767051 10.479597 38 1 0 0.623738 5.734227 11.974962 39 1 0 3.197135 4.969691 8.608947 40 1 0 1.518977 5.987419 7.104994 41 1 0 1.958257 8.675599 2.423278 42 1 0 0.459442 10.823628 -0.974780 43 1 0 -1.569422 11.481993 0.371144 44 1 0 -0.941490 11.084454 4.839070 45 1 0 -0.251448 10.109602 6.148625 46 1 0 -0.485089 6.498892 3.638101 47 1 0 -2.260446 6.516997 3.635713 48 1 0 -1.365590 7.427197 2.407767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916181 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441310 3.879326 5.595377 2.844134 0.000000 6 N 5.930893 5.179778 6.186011 3.081555 1.348539 7 N 7.626729 5.320061 5.638805 4.495296 2.190268 8 N 2.553705 5.260900 7.402023 2.757636 4.374978 9 N 9.342829 12.683480 13.136326 9.004438 10.161485 10 C 7.211361 5.838236 6.160417 4.060323 2.081009 11 C 6.590737 4.012942 5.245917 3.808214 1.344537 12 C 4.083924 3.010026 5.825367 2.419676 1.444803 13 C 4.031224 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842867 15 C 3.712551 3.806258 5.595064 2.957219 5.049700 16 C 1.734644 4.224958 7.157571 2.930520 4.262275 17 C 1.713058 6.333738 9.519743 4.973230 5.919596 18 C 2.540648 6.346717 8.770317 4.068561 5.337433 19 C 8.183197 11.567644 12.237234 7.970463 9.162638 20 C 3.979691 7.629876 9.467410 4.744954 6.048053 21 C 4.695275 8.721846 10.824957 6.069151 7.046568 22 C 6.069271 9.946352 11.620308 6.955159 7.955163 23 C 6.759254 10.210654 11.199099 6.757363 7.996136 24 C 6.292594 9.301354 9.893367 5.599366 7.131723 25 C 4.977815 7.982399 8.956728 4.461383 6.108614 26 C 5.260834 2.372492 3.623977 2.357390 3.010435 27 C 6.418393 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670859 29 C 7.835310 3.614989 2.350868 4.945754 5.143244 30 C 6.922376 2.342254 3.607692 4.795954 4.705004 31 C 5.602072 1.352690 4.066142 3.684556 3.675214 32 H 7.998599 6.913357 6.802472 4.783937 3.123112 33 H 6.772243 3.405410 5.056432 4.298920 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239770 35 H 2.843511 2.286067 6.225145 3.355290 4.111252 36 H 2.447740 7.244367 10.599567 6.036985 6.843336 37 H 4.419135 8.734508 11.356821 6.573361 7.301508 38 H 6.765952 10.809631 12.669878 7.977477 8.806292 39 H 7.118199 9.739980 9.730039 5.786174 7.456088 40 H 4.921981 7.361030 7.945246 3.610286 5.606764 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112200 43 H 7.364058 2.554662 4.507654 5.765366 5.435048 44 H 4.146948 2.310669 6.149662 3.359328 2.072149 45 H 3.494185 3.840467 6.765643 2.719344 2.043445 46 H 4.204447 4.648765 5.471439 2.622217 5.176638 47 H 3.462235 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468106 4.877590 3.358017 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441943 6.430438 0.000000 9 N 9.175992 11.265178 7.627345 0.000000 10 C 1.320821 1.357194 5.735706 9.952206 0.000000 11 C 2.201448 1.321481 5.662887 11.335461 2.085588 12 C 2.431634 3.599816 3.369515 10.035490 3.470106 13 C 3.293716 4.408995 2.965450 10.001891 4.286420 14 C 4.606332 5.891127 2.475606 10.044320 5.723871 15 C 5.734077 6.925270 3.169196 10.357343 6.776706 16 C 4.710668 6.426784 1.304369 8.888139 5.981739 17 C 6.028742 8.035904 2.305422 7.756031 7.344523 18 C 5.241277 7.365348 1.377538 6.858448 6.547147 19 C 8.243382 10.390229 6.482230 1.162473 9.104477 20 C 5.629716 7.866679 2.461138 5.389761 6.853438 21 C 6.546851 8.798546 3.730687 4.829849 7.727146 22 C 7.270016 9.520762 4.875021 3.508328 8.343034 23 C 7.189872 9.401008 5.085714 2.591209 8.169766 24 C 6.363007 8.532330 4.248310 3.508925 7.344384 25 C 5.530349 7.726345 2.867733 4.831033 6.645054 26 C 4.018420 4.363596 4.421631 11.335524 4.647807 27 C 4.390758 4.473064 5.177744 11.501339 4.770330 28 C 5.474868 5.047112 6.527005 12.814543 5.615801 29 C 6.166530 5.501612 7.202098 13.905513 6.288494 30 C 5.908076 5.408624 6.683597 13.778471 6.195518 31 C 4.902791 4.859096 5.358745 12.559739 5.424620 32 H 2.100200 2.150279 6.356477 9.657223 1.081898 33 H 3.230222 2.148906 6.155653 12.278842 3.145697 34 H 3.253204 5.037130 1.906145 8.155995 4.393936 35 H 5.082949 6.123602 3.320578 10.941043 6.138346 36 H 6.898645 8.925605 3.349417 7.712831 8.198733 37 H 6.919001 9.124567 4.072016 5.633688 8.123694 38 H 8.103356 10.335002 5.833623 3.490891 9.145151 39 H 6.619340 8.676088 4.888206 3.492345 7.480065 40 H 5.114916 7.205159 2.520742 5.645390 6.206206 41 H 4.182240 4.544544 4.920420 10.692761 4.576313 42 H 7.113808 6.226983 8.275438 14.906968 7.113150 43 H 6.704942 6.078254 7.445182 14.691914 6.964377 44 H 3.259528 3.955647 4.080147 10.965268 4.116267 45 H 2.520532 4.186045 2.760346 9.209027 3.749200 46 H 5.634722 6.959093 2.985594 9.629333 6.662570 47 H 6.634063 7.914750 3.468625 10.539992 7.738551 48 H 6.076987 6.932216 4.175832 11.318495 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379716 1.552343 0.000000 14 C 4.787471 2.541662 1.563891 0.000000 15 C 5.883098 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519009 1.503241 2.479220 17 C 7.206919 4.782688 4.811653 3.912250 4.669285 18 C 6.669243 4.379710 4.263927 3.667474 4.342975 19 C 10.374118 8.959118 8.918851 8.913629 9.256479 20 C 7.385878 5.359528 5.276055 4.929758 5.473959 21 C 8.379143 6.405339 6.522889 6.142228 6.763213 22 C 9.258564 7.483812 7.588482 7.339788 7.878757 23 C 9.256348 7.670942 7.620078 7.537318 7.927661 24 C 8.367391 6.824724 6.587912 6.593403 6.867910 25 C 7.389788 5.626422 5.332746 5.231839 5.558184 26 C 3.299677 2.514486 1.523586 2.534743 2.994859 27 C 3.723695 3.582587 2.532686 3.619728 3.661339 28 C 4.385124 4.722756 3.806953 4.766763 4.653962 29 C 4.687403 5.081902 4.350867 5.121835 5.093162 30 C 4.351845 4.392866 3.848358 4.420316 4.634277 31 C 3.660863 3.108402 2.562017 3.123680 3.613681 32 H 3.130573 4.456891 5.211566 6.628142 7.627441 33 H 1.081163 2.855968 3.585257 4.860600 5.904204 34 H 4.396462 2.661601 1.921875 2.470295 3.062319 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125453 5.740524 5.870939 4.948540 5.668877 37 H 8.624966 6.561793 6.816874 6.309136 7.040350 38 H 10.098277 8.346832 8.551345 8.271066 8.857046 39 H 8.614471 7.279910 6.928132 7.069158 7.210632 40 H 6.836627 5.136309 4.614072 4.607216 4.787257 41 H 4.017972 3.823911 2.724596 3.859940 3.813281 42 H 5.519589 6.129900 5.434732 6.172667 6.057265 43 H 4.997297 5.073673 4.697669 5.095514 5.347456 44 H 2.719167 1.091206 2.188448 2.810281 4.221222 45 H 3.299678 1.091393 2.176355 2.732479 4.175698 46 H 6.068390 4.220114 2.782950 2.168384 1.092501 47 H 6.834458 4.707090 3.511156 2.170166 1.092915 48 H 5.862927 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719466 3.025741 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772243 2.451090 2.423362 23 C 6.322723 5.203291 4.267251 1.428736 2.798553 24 C 5.541118 4.942202 3.762442 2.451183 2.423804 25 C 4.158039 3.762390 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749268 10.281204 6.755866 27 C 4.868284 7.230037 6.544863 10.512410 7.360062 28 C 6.122626 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983915 8.545678 12.898014 9.538873 30 C 5.869154 8.214592 7.958939 12.719733 9.088215 31 C 4.527862 6.852911 6.606900 11.480080 7.760468 32 H 6.767801 7.946079 7.060193 8.903329 7.156334 33 H 5.721308 7.616524 7.214024 11.287440 8.078928 34 H 2.423585 4.171093 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603771 2.939245 37 H 4.825949 2.737582 2.728297 4.581547 2.162636 38 H 6.862968 5.066166 4.646267 2.673935 3.406736 39 H 6.183320 5.881611 4.632052 2.674487 3.407296 40 H 3.779751 4.033556 2.685834 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050811 9.622253 13.915461 10.609269 43 H 6.515006 8.776602 8.662072 13.615029 9.866119 44 H 3.376882 5.133313 5.001521 9.872622 6.121880 45 H 2.554099 3.920880 3.531988 8.118964 4.475602 46 H 2.763860 4.791778 4.182565 8.565566 5.078199 47 H 2.689352 4.480406 4.393029 9.430163 5.579017 48 H 3.434340 5.703705 5.399250 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030054 9.070264 9.022087 7.912751 6.702728 27 C 8.693428 9.600047 9.352071 8.129131 7.045210 28 C 10.076189 10.982959 10.710593 9.465830 8.406499 29 C 10.839130 11.845549 11.699428 10.509323 9.368643 30 C 10.323082 11.429519 11.446310 10.350875 9.121089 31 C 8.969717 10.100057 10.178342 9.135323 7.873672 32 H 7.939396 8.388144 8.110539 7.338970 6.830650 33 H 9.098635 10.063150 10.119269 9.214178 8.156407 34 H 5.101225 5.995529 5.840262 4.722344 3.528227 35 H 6.800794 8.069983 8.397441 7.540841 6.166305 36 H 2.928294 4.248914 5.272145 5.287041 4.290771 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244301 9.036267 8.657042 7.382033 6.399436 42 H 11.916423 12.911793 12.736759 11.526078 10.407395 43 H 11.054630 12.213269 12.313020 11.263439 10.001016 44 H 7.088710 8.245799 8.555165 7.777015 6.541163 45 H 5.419254 6.517964 6.812320 6.091318 4.901661 46 H 6.433287 7.420272 7.299579 6.144512 4.914674 47 H 6.774054 7.930388 8.086416 7.124054 5.812614 48 H 7.826014 8.928281 8.927713 7.816119 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617318 5.600740 6.418596 7.181785 7.195463 33 H 3.147772 3.670815 4.079412 4.070081 3.593724 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294826 8.306288 9.593964 10.024512 9.210503 37 H 8.335489 9.140097 10.509888 11.159209 10.518706 38 H 10.049681 10.625033 12.010155 12.843366 12.381228 39 H 8.134252 8.165529 9.447839 10.583799 10.567412 40 H 5.881475 6.107346 7.446177 8.457389 8.301855 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741540 3.991175 4.929691 4.985967 4.051049 45 H 3.459944 4.486564 5.711445 6.135307 5.431417 46 H 3.321364 3.651474 4.732553 5.438112 5.221124 47 H 4.004044 4.723083 5.635243 5.956357 5.402242 48 H 2.662850 3.187453 3.923815 4.232235 3.844715 31 32 33 34 35 31 C 0.000000 32 H 6.462595 0.000000 33 H 3.094506 4.161867 0.000000 34 H 4.431180 5.025305 4.971950 0.000000 35 H 2.829409 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751249 8.539595 5.213684 5.205115 37 H 9.141924 8.402583 9.278403 5.631282 6.814872 38 H 11.035704 9.148375 10.906001 7.020167 8.938935 39 H 9.429359 7.385181 9.487175 5.010267 8.078598 40 H 7.113852 6.458709 7.565441 2.740206 5.624267 41 H 3.368889 5.262731 4.234564 3.170632 4.520337 42 H 3.389604 7.961770 4.837058 6.929716 6.060441 43 H 2.135748 7.984897 4.096724 6.552637 4.572602 44 H 2.806356 5.153963 2.677130 3.641734 2.557117 45 H 4.104362 4.598880 3.786524 2.554963 3.024757 46 H 4.246111 7.405608 6.244735 2.639685 3.062175 47 H 4.424436 8.587071 6.821992 3.871227 2.512316 48 H 3.062601 7.870495 5.725137 3.737174 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707963 2.456687 0.000000 39 H 6.301618 4.959074 4.305455 0.000000 40 H 4.763429 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801831 10.083020 7.316494 5.416433 42 H 11.087517 12.242339 13.914913 11.559038 9.475984 43 H 9.723340 11.167061 13.133749 11.532196 9.223518 44 H 6.023988 7.103747 9.055155 8.290387 6.096562 45 H 4.826033 5.525848 7.338669 6.660675 4.587095 46 H 5.803184 6.868342 8.444967 6.372326 4.036983 47 H 5.371108 6.958236 8.858573 7.544031 5.157558 48 H 6.700435 8.105759 9.917398 8.081610 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529315 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490528 6.393289 6.056408 4.762142 4.403924 47 H 4.891525 6.870335 5.982149 4.904016 4.822614 48 H 3.550592 5.129143 4.542109 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615249785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000022 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000105 0.000000620 0.000000170 2 9 0.000000282 0.000001074 0.000000646 3 9 -0.000000328 0.000000510 -0.000000029 4 8 -0.000000149 0.000000018 -0.000000094 5 7 0.000000636 0.000000033 0.000000322 6 7 0.000000740 -0.000000657 0.000000317 7 7 0.000000712 -0.000000422 0.000000509 8 7 -0.000000217 -0.000000006 -0.000000038 9 7 -0.000000487 -0.000001999 -0.000001139 10 6 0.000000834 -0.000000690 0.000000377 11 6 0.000000871 0.000000003 0.000000507 12 6 0.000000378 0.000000130 0.000000407 13 6 0.000000077 0.000000303 0.000000136 14 6 -0.000000139 0.000000667 0.000000121 15 6 -0.000000512 0.000000749 -0.000000102 16 6 -0.000000069 0.000000335 0.000000033 17 6 0.000000005 0.000000132 -0.000000011 18 6 -0.000000133 -0.000000140 -0.000000180 19 6 -0.000000173 -0.000001858 -0.000000751 20 6 -0.000000239 -0.000000513 -0.000000336 21 6 -0.000000085 -0.000000719 -0.000000398 22 6 -0.000000222 -0.000001059 -0.000000511 23 6 -0.000000490 -0.000001213 -0.000000844 24 6 -0.000000448 -0.000001131 -0.000000892 25 6 -0.000000384 -0.000000763 -0.000000545 26 6 0.000000037 0.000000565 0.000000238 27 6 -0.000000154 0.000000444 0.000000052 28 6 -0.000000125 0.000000605 0.000000161 29 6 -0.000000029 0.000000995 0.000000360 30 6 0.000000138 0.000001135 0.000000494 31 6 0.000000199 0.000000880 0.000000487 32 1 0.000000894 -0.000001013 0.000000280 33 1 0.000000839 0.000000204 0.000000756 34 1 -0.000000144 -0.000000112 -0.000000172 35 1 -0.000000025 0.000000852 0.000000323 36 1 -0.000000012 0.000000119 0.000000036 37 1 0.000000051 -0.000000547 -0.000000190 38 1 -0.000000041 -0.000001245 -0.000000521 39 1 -0.000000572 -0.000001309 -0.000000899 40 1 -0.000000486 -0.000000608 -0.000000575 41 1 -0.000000246 0.000000158 -0.000000134 42 1 -0.000000037 0.000001143 0.000000405 43 1 0.000000244 0.000001396 0.000000720 44 1 0.000000569 0.000000424 0.000000565 45 1 0.000000450 0.000000025 0.000000376 46 1 -0.000000677 0.000000534 -0.000000294 47 1 -0.000000674 0.000000967 -0.000000119 48 1 -0.000000555 0.000000983 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000047 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= 8.64D-12 DEPred=-8.79D-12 R=-9.83D-01 Trust test=-9.83D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.94458580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 0.00000 0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A74 2.13700 0.00000 0.00000 0.00000 0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 0.00000 0.00000 -0.00000 -0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A80 2.08112 0.00000 0.00000 -0.00000 -0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27931 -0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 -0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 0.00000 0.00000 0.00000 0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 -0.00000 0.00000 -0.00001 -0.00001 -3.10847 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04392 D14 -1.56102 0.00000 0.00000 0.00002 0.00002 -1.56101 D15 2.57659 0.00000 0.00000 0.00002 0.00002 2.57660 D16 0.53644 0.00000 0.00000 0.00002 0.00002 0.53646 D17 1.54051 0.00000 0.00000 0.00002 0.00002 1.54053 D18 -0.60507 0.00000 0.00000 0.00002 0.00002 -0.60504 D19 -2.64521 0.00000 0.00000 0.00002 0.00002 -2.64519 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.376835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976551 6.695303 2 9 0 -1.994933 10.815059 2.800228 3 9 0 2.386835 9.360420 -0.036201 4 8 0 1.081053 8.426428 4.479427 5 7 0 1.111852 11.203958 5.090589 6 7 0 2.122271 10.931487 5.941101 7 7 0 2.691540 12.622713 4.553007 8 7 0 -0.489684 7.380869 6.490436 9 7 0 3.765473 4.212456 11.970507 10 6 0 3.042654 11.807046 5.579352 11 6 0 1.468277 12.209243 4.271967 12 6 0 -0.110368 10.433905 5.116129 13 6 0 -0.055271 9.193676 4.184159 14 6 0 -1.352870 8.342772 4.378973 15 6 0 -1.366025 7.118853 3.456105 16 6 0 -1.475978 7.894145 5.808417 17 6 0 -2.183956 7.277348 8.050467 18 6 0 -0.864672 7.031821 7.769169 19 6 0 2.980410 4.692534 11.260194 20 6 0 0.122899 6.437259 8.679395 21 6 0 -0.115352 6.360432 10.059268 22 6 0 0.815488 5.786803 10.908724 23 6 0 2.015183 5.282239 10.387341 24 6 0 2.268692 5.360224 9.011651 25 6 0 1.328071 5.933217 8.170910 26 6 0 0.068885 9.646685 2.734786 27 6 0 1.185287 9.289564 1.978185 28 6 0 1.299779 9.720099 0.665692 29 6 0 0.335911 10.505883 0.054372 30 6 0 -0.782580 10.869139 0.796873 31 6 0 -0.895169 10.438612 2.108434 32 1 0 3.999936 11.861970 6.080446 33 1 0 0.813862 12.605674 3.508099 34 1 0 0.898242 7.980060 5.329390 35 1 0 -2.211521 8.977186 4.142396 36 1 0 -2.733952 7.069983 8.957256 37 1 0 -1.029225 6.767165 10.479607 38 1 0 0.623788 5.734333 11.974977 39 1 0 3.197079 4.969569 8.608933 40 1 0 1.518926 5.987306 7.104978 41 1 0 1.958268 8.675608 2.423281 42 1 0 0.459453 10.823642 -0.974773 43 1 0 -1.569417 11.481995 0.371148 44 1 0 -0.941500 11.084438 4.839077 45 1 0 -0.251446 10.109589 6.148628 46 1 0 -0.485074 6.498884 3.638099 47 1 0 -2.260431 6.516985 3.635702 48 1 0 -1.365571 7.427187 2.407762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916172 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634524 4.241103 4.792526 0.000000 5 N 5.441298 3.879318 5.595372 2.844141 0.000000 6 N 5.930892 5.179769 6.185983 3.081550 1.348539 7 N 7.626715 5.320044 5.638814 4.495318 2.190268 8 N 2.553706 5.260900 7.402024 2.757637 4.374985 9 N 9.342828 12.683480 13.136331 9.004441 10.161500 10 C 7.211356 5.838222 6.160398 4.060331 2.081009 11 C 6.590717 4.012928 5.245937 3.808237 1.344537 12 C 4.083910 3.010026 5.825366 2.419677 1.444803 13 C 4.031218 2.882089 4.878844 1.402528 2.495000 14 C 2.845484 3.002812 5.874927 2.437432 3.842868 15 C 3.712559 3.806262 5.595068 2.957217 5.049702 16 C 1.734644 4.224956 7.157572 2.930520 4.262276 17 C 1.713058 6.333730 9.519743 4.973228 5.919585 18 C 2.540648 6.346712 8.770318 4.068560 5.337431 19 C 8.183196 11.567644 12.237240 7.970466 9.162652 20 C 3.979691 7.629872 9.467412 4.744954 6.048055 21 C 4.695276 8.721822 10.824941 6.069131 7.046527 22 C 6.069272 9.946333 11.620295 6.955142 7.955130 23 C 6.759252 10.210652 11.199103 6.757364 7.996146 24 C 6.292591 9.301370 9.893389 5.599388 7.131776 25 C 4.977812 7.982416 8.956750 4.461409 6.108670 26 C 5.260829 2.372493 3.623977 2.357389 3.010430 27 C 6.418391 3.621696 2.346591 2.648033 3.654772 28 C 7.588152 4.075574 1.343024 4.033113 4.670853 29 C 7.835307 3.614989 2.350868 4.945754 5.143235 30 C 6.922371 2.342254 3.607692 4.795954 4.704995 31 C 5.602066 1.352690 4.066142 3.684555 3.675206 32 H 7.998599 6.913343 6.802442 4.783941 3.123112 33 H 6.772215 3.405394 5.056479 4.298950 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239780 35 H 2.843509 2.286067 6.225145 3.355290 4.111251 36 H 2.447742 7.244359 10.599567 6.036983 6.843323 37 H 4.419138 8.734466 11.356789 6.573324 7.301429 38 H 6.765955 10.809601 12.669855 7.977451 8.806236 39 H 7.118195 9.740010 9.730078 5.786213 7.456174 40 H 4.921975 7.361065 7.945288 3.610342 5.606865 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869007 4.502745 2.595522 5.990102 6.112191 43 H 7.364052 2.554662 4.507654 5.765365 5.435037 44 H 4.146924 2.310669 6.149665 3.359328 2.072148 45 H 3.494173 3.840471 6.765641 2.719342 2.043446 46 H 4.204454 4.648771 5.471447 2.622216 5.176642 47 H 3.462249 4.386564 6.570014 3.939970 5.954553 48 H 4.608830 3.468112 4.877591 3.358013 5.253492 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441955 6.430454 0.000000 9 N 9.176014 11.265215 7.627345 0.000000 10 C 1.320821 1.357194 5.735723 9.952243 0.000000 11 C 2.201448 1.321481 5.662897 11.335485 2.085588 12 C 2.431635 3.599816 3.369514 10.035491 3.470106 13 C 3.293710 4.409003 2.965450 10.001893 4.286420 14 C 4.606332 5.891132 2.475606 10.044319 5.723874 15 C 5.734073 6.925279 3.169193 10.357338 6.776708 16 C 4.710674 6.426788 1.304369 8.888138 5.981747 17 C 6.028743 8.035895 2.305422 7.756029 7.344523 18 C 5.241284 7.365352 1.377538 6.858447 6.547157 19 C 8.243403 10.390262 6.482229 1.162473 9.104511 20 C 5.629727 7.866691 2.461138 5.389760 6.853455 21 C 6.546816 8.798506 3.730681 4.829849 7.727111 22 C 7.269989 9.520734 4.875017 3.508328 8.343009 23 C 7.189891 9.401036 5.085713 2.591209 8.169796 24 C 6.363073 8.532412 4.248314 3.508925 7.344468 25 C 5.530417 7.726424 2.867739 4.831033 6.645136 26 C 4.018404 4.363598 4.421631 11.335526 4.647797 27 C 4.390735 4.473073 5.177745 11.501343 4.770317 28 C 5.474842 5.047116 6.527006 12.814547 5.615782 29 C 6.166506 5.501606 7.202099 13.905516 6.288471 30 C 5.908057 5.408611 6.683597 13.778473 6.195497 31 C 4.902776 4.859086 5.358745 12.559741 5.424604 32 H 2.100201 2.150279 6.356496 9.657270 1.081898 33 H 3.230222 2.148906 6.155660 12.278863 3.145697 34 H 3.253208 5.037153 1.906146 8.155998 4.393951 35 H 5.082951 6.123600 3.320578 10.941044 6.138346 36 H 6.898645 8.925591 3.349417 7.712825 8.198730 37 H 6.918927 9.124479 4.072006 5.633689 8.123614 38 H 8.103303 10.334941 5.833617 3.490891 9.145095 39 H 6.619442 8.676216 4.888212 3.492344 7.480194 40 H 5.115033 7.205290 2.520752 5.645391 6.206340 41 H 4.182218 4.544564 4.920423 10.692766 4.576306 42 H 7.113783 6.226975 8.275439 14.906972 7.113126 43 H 6.704923 6.078235 7.445182 14.691916 6.964355 44 H 3.259531 3.955642 4.080140 10.965265 4.116266 45 H 2.520539 4.186044 2.760345 9.209022 3.749204 46 H 5.634718 6.959110 2.985589 9.629326 6.662575 47 H 6.634062 7.914757 3.468623 10.539988 7.738555 48 H 6.076977 6.932223 4.175829 11.318489 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379727 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883109 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965557 2.519008 1.503240 2.479221 17 C 7.206903 4.782672 4.811647 3.912250 4.669292 18 C 6.669241 4.379700 4.263924 3.667474 4.342977 19 C 10.374140 8.959118 8.918852 8.913628 9.256475 20 C 7.385882 5.359520 5.276052 4.929757 5.473958 21 C 8.379100 6.405297 6.522866 6.142221 6.763220 22 C 9.258532 7.483778 7.588464 7.339783 7.878761 23 C 9.256365 7.670939 7.620078 7.537316 7.927657 24 C 8.367456 6.824753 6.587931 6.593407 6.867898 25 C 7.389853 5.626455 5.332768 5.231845 5.558172 26 C 3.299687 2.514486 1.523586 2.534744 2.994862 27 C 3.723714 3.582587 2.532686 3.619729 3.661342 28 C 4.385140 4.722755 3.806953 4.766763 4.653966 29 C 4.687408 5.081901 4.350867 5.121836 5.093166 30 C 4.351841 4.392866 3.848359 4.420317 4.634282 31 C 3.660859 3.108402 2.562017 3.123681 3.613685 32 H 3.130574 4.456892 5.211564 6.628145 7.627442 33 H 1.081163 2.855967 3.585273 4.860605 5.904220 34 H 4.396484 2.661602 1.921875 2.470295 3.062315 35 H 4.899377 2.735878 2.167494 1.093495 2.153894 36 H 8.125433 5.740507 5.870933 4.948540 5.668886 37 H 8.624878 6.561721 6.816833 6.309123 7.040362 38 H 10.098216 8.346781 8.551316 8.271058 8.857055 39 H 8.614576 7.279963 6.928166 7.069166 7.210616 40 H 6.836740 5.136376 4.614118 4.607227 4.787234 41 H 4.017998 3.823910 2.724596 3.859941 3.813283 42 H 5.519593 6.129900 5.434732 6.172668 6.057269 43 H 4.997286 5.073673 4.697669 5.095515 5.347461 44 H 2.719159 1.091206 2.188447 2.810276 4.221219 45 H 3.299674 1.091393 2.176355 2.732482 4.175700 46 H 6.068408 4.220114 2.782951 2.168384 1.092501 47 H 6.834465 4.707090 3.511156 2.170166 1.092915 48 H 5.862936 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695979 0.000000 20 C 3.594640 2.534340 1.468779 4.227288 0.000000 21 C 4.719461 3.025746 2.501359 3.715892 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203288 4.267250 1.428736 2.798552 24 C 5.541120 4.942197 3.762441 2.451183 2.423804 25 C 4.158041 3.762384 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749266 10.281205 6.755865 27 C 4.868285 7.230035 6.544863 10.512414 7.360063 28 C 6.122626 8.522813 7.897536 11.846705 8.739652 29 C 6.573670 8.983913 8.545677 12.898017 9.538873 30 C 5.869154 8.214587 7.958936 12.719735 9.088213 31 C 4.527861 6.852905 6.606896 11.480080 7.760465 32 H 6.767811 7.946085 7.060208 8.903373 7.156357 33 H 5.721305 7.616500 7.214017 11.287458 8.078928 34 H 2.423585 4.171092 3.155875 7.093497 3.768810 35 H 2.118874 4.261833 4.330350 9.796808 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939242 37 H 4.825940 2.737593 2.728296 4.581549 2.162636 38 H 6.862963 5.066172 4.646267 2.673935 3.406736 39 H 6.183324 5.881604 4.632052 2.674487 3.407296 40 H 3.779756 4.033545 2.685833 4.591099 2.151775 41 H 4.885066 7.125894 6.264945 9.746830 6.893312 42 H 7.638030 10.050809 9.622252 13.915464 10.609269 43 H 6.515005 8.776597 8.662069 13.615030 9.866117 44 H 3.376871 5.133289 5.001505 9.872617 6.121867 45 H 2.554098 3.920864 3.531976 8.118959 4.475592 46 H 2.763860 4.791784 4.182566 8.565560 5.078198 47 H 2.689354 4.480418 4.393034 9.430160 5.579019 48 H 3.434340 5.703712 5.399250 10.233838 6.521417 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410074 1.385616 0.000000 26 C 8.030034 9.070246 9.022088 7.912770 6.702749 27 C 8.693410 9.600032 9.352074 8.129153 7.045232 28 C 10.076171 10.982944 10.710596 9.465851 8.406520 29 C 10.839111 11.845533 11.699429 10.509343 9.368663 30 C 10.323061 11.429501 11.446310 10.350893 9.121108 31 C 8.969695 10.100039 10.178342 9.135340 7.873691 32 H 7.939367 8.388125 8.110577 7.339065 6.830741 33 H 9.098588 10.063114 10.119281 9.214237 8.156465 34 H 5.101207 5.995515 5.840263 4.722364 3.528252 35 H 6.800786 8.069977 8.397440 7.540846 6.166311 36 H 2.928303 4.248918 5.272140 5.287029 4.290759 37 H 1.085026 2.132656 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244285 9.036254 8.657046 7.382056 6.399461 42 H 11.916405 12.911778 12.736761 11.526098 10.407415 43 H 11.054609 12.213251 12.313020 11.263456 10.001034 44 H 7.088663 8.245760 8.555158 7.777039 6.541189 45 H 5.419207 6.517925 6.812313 6.091343 4.901692 46 H 6.433294 7.420277 7.299574 6.144496 4.914657 47 H 6.774073 7.930403 8.086415 7.124035 5.812594 48 H 7.826018 8.928283 8.927709 7.816108 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396017 2.380246 2.723153 2.395674 1.384999 32 H 5.617304 5.600721 6.418569 7.181756 7.195438 33 H 3.147796 3.670855 4.079453 4.070109 3.593734 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294821 8.306287 9.593963 10.024510 9.210499 37 H 8.335451 9.140062 10.509853 11.159173 10.518668 38 H 10.049654 10.625008 12.010130 12.843339 12.381200 39 H 8.134287 8.165567 9.447876 10.583835 10.567446 40 H 5.881518 6.107391 7.446219 8.457429 8.301892 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431419 46 H 3.321370 3.651482 4.732561 5.438121 5.221131 47 H 4.004046 4.723085 5.635246 5.956360 5.402244 48 H 2.662851 3.187453 3.923817 4.232239 3.844721 31 32 33 34 35 31 C 0.000000 32 H 6.462576 0.000000 33 H 3.094513 4.161867 0.000000 34 H 4.431180 5.025318 4.971974 0.000000 35 H 2.829408 7.117599 4.766676 3.474743 0.000000 36 H 7.850805 8.751253 8.539565 5.213682 5.205115 37 H 9.141884 8.402507 9.278313 5.631251 6.814856 38 H 11.035675 9.148323 10.905938 7.020145 8.938925 39 H 9.429391 7.385325 9.487273 5.010301 8.078608 40 H 7.113890 6.458851 7.565544 2.740261 5.624279 41 H 3.368889 5.262716 4.234609 3.170632 4.520337 42 H 3.389604 7.961738 4.837084 6.929716 6.060440 43 H 2.135748 7.984871 4.096722 6.552637 4.572601 44 H 2.806359 5.153964 2.677117 3.641733 2.557113 45 H 4.104364 4.598885 3.786518 2.554962 3.024764 46 H 4.246117 7.405611 6.244760 2.639680 3.062176 47 H 4.424438 8.587074 6.822001 3.871225 2.512314 48 H 3.062606 7.870488 5.725155 3.737168 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305504 0.000000 38 H 4.707974 2.456689 0.000000 39 H 6.301603 4.959075 4.305455 0.000000 40 H 4.763412 4.299928 4.958039 2.472624 0.000000 41 H 8.202913 8.801799 10.082996 7.316534 5.416482 42 H 11.087515 12.242304 13.914887 11.559074 9.476023 43 H 9.723335 11.167022 13.133720 11.532228 9.223553 44 H 6.023963 7.103670 9.055099 8.290433 6.096618 45 H 4.826016 5.525769 7.338612 6.660724 4.587160 46 H 5.803191 6.868356 8.444977 6.372303 4.036951 47 H 5.371123 6.958268 8.858598 7.544000 5.157516 48 H 6.700443 8.105767 9.917404 8.081596 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562603 7.194310 6.082748 1.772408 0.000000 46 H 3.490534 6.393298 6.056415 4.762140 4.403923 47 H 4.891527 6.870338 5.982152 4.904011 4.822616 48 H 3.550591 5.129148 4.542116 4.412099 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612889408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000036 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3103 757. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000115 0.000000535 0.000000273 2 9 0.000000361 0.000001025 0.000000618 3 9 -0.000000282 0.000000481 -0.000000054 4 8 -0.000000065 -0.000000030 -0.000000079 5 7 0.000000621 -0.000000330 0.000000553 6 7 0.000000461 -0.000000355 0.000000217 7 7 0.000001210 -0.000000400 0.000000547 8 7 -0.000000091 0.000000009 -0.000000211 9 7 -0.000000428 -0.000002048 -0.000001095 10 6 0.000000790 -0.000000668 0.000000278 11 6 0.000000658 -0.000000155 0.000000641 12 6 0.000000537 0.000000247 0.000000349 13 6 0.000000004 0.000000374 0.000000189 14 6 -0.000000152 0.000000500 0.000000115 15 6 -0.000000571 0.000000840 -0.000000088 16 6 -0.000000287 0.000000456 0.000000098 17 6 -0.000000131 0.000000169 0.000000022 18 6 -0.000000158 -0.000000102 -0.000000159 19 6 -0.000000523 -0.000001596 -0.000001051 20 6 -0.000000167 -0.000000558 -0.000000419 21 6 -0.000000103 -0.000000735 -0.000000320 22 6 -0.000000177 -0.000001134 -0.000000546 23 6 -0.000000214 -0.000001388 -0.000000710 24 6 -0.000000422 -0.000001103 -0.000000675 25 6 -0.000000426 -0.000000685 -0.000000581 26 6 0.000000010 0.000000548 0.000000208 27 6 -0.000000123 0.000000400 0.000000080 28 6 -0.000000201 0.000000687 0.000000069 29 6 0.000000004 0.000000962 0.000000364 30 6 0.000000130 0.000001108 0.000000601 31 6 0.000000085 0.000000960 0.000000428 32 1 0.000000866 -0.000001013 0.000000257 33 1 0.000000794 0.000000291 0.000000632 34 1 -0.000000147 -0.000000127 -0.000000120 35 1 0.000000009 0.000000885 0.000000319 36 1 -0.000000069 0.000000111 0.000000002 37 1 0.000000032 -0.000000626 -0.000000185 38 1 -0.000000097 -0.000001278 -0.000000540 39 1 -0.000000569 -0.000001250 -0.000000927 40 1 -0.000000433 -0.000000582 -0.000000559 41 1 -0.000000256 0.000000153 -0.000000106 42 1 -0.000000042 0.000001144 0.000000407 43 1 0.000000255 0.000001392 0.000000709 44 1 0.000000575 0.000000423 0.000000633 45 1 0.000000459 0.000000007 0.000000294 46 1 -0.000000646 0.000000532 -0.000000287 47 1 -0.000000643 0.000000969 -0.000000131 48 1 -0.000000553 0.000000957 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000053 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -3.55D-11 DEPred=-2.38D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.24094532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373707D-03 Quartic linear search produced a step of -0.18512. Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 -0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 -0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 -0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 -0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 -0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 -0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 -0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 -0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 -0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 0.00000 0.00000 -0.00000 0.00000 2.59101 R30 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 -0.00000 -0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 -0.00000 -0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 -0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 -0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63638 0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 -0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 -0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 -0.00000 0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 -0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 -0.00000 -0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 -0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 -0.00000 0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89536 -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 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.903539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976535 6.695298 2 9 0 -1.994931 10.815064 2.800230 3 9 0 2.386830 9.360414 -0.036202 4 8 0 1.081051 8.426427 4.479428 5 7 0 1.111857 11.203956 5.090589 6 7 0 2.122275 10.931483 5.941102 7 7 0 2.691551 12.622703 4.553004 8 7 0 -0.489684 7.380875 6.490438 9 7 0 3.765479 4.212471 11.970509 10 6 0 3.042661 11.807036 5.579350 11 6 0 1.468287 12.209238 4.271966 12 6 0 -0.110366 10.433907 5.116130 13 6 0 -0.055272 9.193678 4.184160 14 6 0 -1.352873 8.342776 4.378975 15 6 0 -1.366030 7.118859 3.456105 16 6 0 -1.475980 7.894146 5.808418 17 6 0 -2.183962 7.277331 8.050461 18 6 0 -0.864674 7.031817 7.769168 19 6 0 2.980414 4.692546 11.260196 20 6 0 0.122898 6.437259 8.679395 21 6 0 -0.115357 6.360424 10.059266 22 6 0 0.815484 5.786798 10.908723 23 6 0 2.015185 5.282246 10.387342 24 6 0 2.268698 5.360240 9.011654 25 6 0 1.328076 5.933228 8.170912 26 6 0 0.068883 9.646686 2.734787 27 6 0 1.185284 9.289562 1.978185 28 6 0 1.299776 9.720096 0.665692 29 6 0 0.335909 10.505882 0.054373 30 6 0 -0.782581 10.869141 0.796874 31 6 0 -0.895169 10.438615 2.108436 32 1 0 3.999944 11.861958 6.080445 33 1 0 0.813873 12.605671 3.508096 34 1 0 0.898239 7.980062 5.329392 35 1 0 -2.211523 8.977192 4.142399 36 1 0 -2.733961 7.069955 8.957247 37 1 0 -1.029236 6.767147 10.479604 38 1 0 0.623779 5.734321 11.974975 39 1 0 3.197091 4.969595 8.608937 40 1 0 1.518934 5.987324 7.104981 41 1 0 1.958263 8.675604 2.423281 42 1 0 0.459451 10.823640 -0.974773 43 1 0 -1.569417 11.481998 0.371150 44 1 0 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6.333736 9.519743 4.973230 5.919598 18 C 2.540647 6.346714 8.770316 4.068560 5.337434 19 C 8.183196 11.567641 12.237236 7.970463 9.162642 20 C 3.979690 7.629872 9.467410 4.744952 6.048054 21 C 4.695276 8.721824 10.824942 6.069132 7.046531 22 C 6.069271 9.946333 11.620295 6.955143 7.955131 23 C 6.759252 10.210650 11.199100 6.757361 7.996139 24 C 6.292591 9.301366 9.893384 5.599382 7.131763 25 C 4.977812 7.982413 8.956745 4.461403 6.108658 26 C 5.260834 2.372493 3.623977 2.357390 3.010430 27 C 6.418393 3.621696 2.346591 2.648033 3.654772 28 C 7.588154 4.075574 1.343024 4.033113 4.670854 29 C 7.835310 3.614989 2.350868 4.945754 5.143236 30 C 6.922375 2.342254 3.607692 4.795954 4.704996 31 C 5.602072 1.352690 4.066142 3.684555 3.675207 32 H 7.998613 6.913344 6.802443 4.783938 3.123112 33 H 6.772232 3.405396 5.056475 4.298947 2.134920 34 H 4.097114 4.775388 5.736800 0.977293 3.239777 35 H 2.843512 2.286067 6.225144 3.355290 4.111252 36 H 2.447741 7.244367 10.599567 6.036985 6.843340 37 H 4.419137 8.734471 11.356792 6.573328 7.301440 38 H 6.765954 10.809603 12.669857 7.977453 8.806241 39 H 7.118195 9.740004 9.730069 5.786204 7.456154 40 H 4.921975 7.361059 7.945280 3.610332 5.606847 41 H 6.555324 4.510779 2.588762 2.249296 3.771406 42 H 8.869010 4.502745 2.595523 5.990102 6.112192 43 H 7.364057 2.554662 4.507654 5.765366 5.435039 44 H 4.146941 2.310669 6.149666 3.359328 2.072148 45 H 3.494190 3.840471 6.765641 2.719342 2.043446 46 H 4.204445 4.648769 5.471443 2.622215 5.176641 47 H 3.462237 4.386563 6.570010 3.939970 5.954553 48 H 4.608823 3.468110 4.877587 3.358013 5.253491 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441950 6.430448 0.000000 9 N 9.176001 11.265199 7.627345 0.000000 10 C 1.320821 1.357194 5.735717 9.952226 0.000000 11 C 2.201448 1.321481 5.662893 11.335473 2.085588 12 C 2.431634 3.599816 3.369511 10.035485 3.470106 13 C 3.293709 4.409002 2.965448 10.001889 4.286419 14 C 4.606332 5.891131 2.475606 10.044319 5.723873 15 C 5.734072 6.925276 3.169197 10.357343 6.776706 16 C 4.710675 6.426790 1.304369 8.888138 5.981748 17 C 6.028756 8.035909 2.305422 7.756029 7.344536 18 C 5.241287 7.365355 1.377538 6.858447 6.547159 19 C 8.243392 10.390248 6.482229 1.162473 9.104497 20 C 5.629725 7.866689 2.461138 5.389760 6.853452 21 C 6.546821 8.798511 3.730681 4.829849 7.727116 22 C 7.269990 9.520735 4.875017 3.508328 8.343009 23 C 7.189882 9.401025 5.085713 2.591209 8.169784 24 C 6.363055 8.532392 4.248314 3.508925 7.344447 25 C 5.530403 7.726408 2.867739 4.831033 6.645120 26 C 4.018405 4.363597 4.421630 11.335523 4.647796 27 C 4.390736 4.473071 5.177743 11.501339 4.770316 28 C 5.474844 5.047114 6.527005 12.814544 5.615782 29 C 6.166508 5.501606 7.202097 13.905513 6.288473 30 C 5.908058 5.408612 6.683596 13.778470 6.195498 31 C 4.902777 4.859086 5.358743 12.559737 5.424605 32 H 2.100200 2.150279 6.356490 9.657250 1.081898 33 H 3.230222 2.148906 6.155656 12.278852 3.145697 34 H 3.253205 5.037148 1.906144 8.155994 4.393946 35 H 5.082950 6.123600 3.320578 10.941043 6.138346 36 H 6.898663 8.925611 3.349417 7.712826 8.198749 37 H 6.918939 9.124493 4.072005 5.633689 8.123627 38 H 8.103308 10.334947 5.833617 3.490891 9.145101 39 H 6.619417 8.676187 4.888213 3.492344 7.480164 40 H 5.115011 7.205266 2.520753 5.645390 6.206314 41 H 4.182219 4.544559 4.920420 10.692762 4.576304 42 H 7.113785 6.226975 8.275437 14.906969 7.113127 43 H 6.704925 6.078236 7.445181 14.691912 6.964357 44 H 3.259531 3.955643 4.080138 10.965259 4.116267 45 H 2.520538 4.186044 2.760342 9.209017 3.749203 46 H 5.634717 6.959106 2.985593 9.629332 6.662572 47 H 6.634062 7.914755 3.468628 10.539995 7.738553 48 H 6.076976 6.932219 4.175832 11.318494 6.976715 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379725 1.552343 0.000000 14 C 4.787475 2.541662 1.563891 0.000000 15 C 5.883106 3.914322 2.559888 1.532917 0.000000 16 C 5.445127 2.965560 2.519009 1.503241 2.479220 17 C 7.206917 4.782685 4.811652 3.912250 4.669286 18 C 6.669244 4.379704 4.263925 3.667474 4.342976 19 C 10.374129 8.959112 8.918849 8.913628 9.256479 20 C 7.385881 5.359521 5.276051 4.929757 5.473960 21 C 8.379105 6.405301 6.522868 6.142221 6.763219 22 C 9.258533 7.483780 7.588464 7.339783 7.878763 23 C 9.256357 7.670935 7.620075 7.537317 7.927661 24 C 8.367441 6.824745 6.587926 6.593407 6.867904 25 C 7.389840 5.626448 5.332764 5.231845 5.558177 26 C 3.299685 2.514486 1.523586 2.534743 2.994860 27 C 3.723712 3.582587 2.532686 3.619728 3.661339 28 C 4.385138 4.722756 3.806953 4.766762 4.653963 29 C 4.687408 5.081902 4.350867 5.121835 5.093163 30 C 4.351842 4.392866 3.848359 4.420316 4.634279 31 C 3.660860 3.108402 2.562017 3.123680 3.613683 32 H 3.130573 4.456891 5.211563 6.628144 7.627439 33 H 1.081163 2.855967 3.585271 4.860605 5.904218 34 H 4.396480 2.661601 1.921875 2.470296 3.062318 35 H 4.899378 2.735878 2.167493 1.093495 2.153894 36 H 8.125452 5.740522 5.870939 4.948540 5.668878 37 H 8.624891 6.561731 6.816837 6.309123 7.040360 38 H 10.098222 8.346785 8.551318 8.271059 8.857055 39 H 8.614552 7.279950 6.928159 7.069166 7.210623 40 H 6.836720 5.136365 4.614111 4.607227 4.787242 41 H 4.017995 3.823910 2.724596 3.859940 3.813281 42 H 5.519593 6.129900 5.434732 6.172667 6.057266 43 H 4.997288 5.073673 4.697669 5.095514 5.347458 44 H 2.719160 1.091206 2.188447 2.810277 4.221220 45 H 3.299675 1.091393 2.176355 2.732483 4.175701 46 H 6.068405 4.220114 2.782951 2.168384 1.092501 47 H 6.834463 4.707091 3.511155 2.170166 1.092915 48 H 5.862933 4.236878 2.827181 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594641 2.534340 1.468779 4.227287 0.000000 21 C 4.719461 3.025746 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541121 4.942197 3.762441 2.451183 2.423804 25 C 4.158042 3.762384 2.485246 3.716610 1.401804 26 C 3.860726 6.240637 5.749266 10.281202 6.755864 27 C 4.868284 7.230037 6.544862 10.512411 7.360061 28 C 6.122626 8.522814 7.897536 11.846702 8.739651 29 C 6.573670 8.983915 8.545677 12.898014 9.538871 30 C 5.869154 8.214591 7.958937 12.719731 9.088212 31 C 4.527861 6.852910 6.606897 11.480077 7.760465 32 H 6.767812 7.946098 7.060210 8.903355 7.156353 33 H 5.721308 7.616515 7.214021 11.287449 8.078928 34 H 2.423586 4.171093 3.155874 7.093494 3.768808 35 H 2.118874 4.261835 4.330351 9.796807 5.699571 36 H 3.489546 1.080631 2.215224 6.603766 2.939243 37 H 4.825939 2.737593 2.728295 4.581548 2.162636 38 H 6.862963 5.066171 4.646267 2.673935 3.406736 39 H 6.183325 5.881604 4.632052 2.674487 3.407296 40 H 3.779757 4.033546 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264944 9.746826 6.893309 42 H 7.638030 10.050811 9.622252 13.915461 10.609268 43 H 6.515005 8.776601 8.662070 13.615027 9.866117 44 H 3.376875 5.133303 5.001510 9.872612 6.121869 45 H 2.554101 3.920879 3.531982 8.118954 4.475593 46 H 2.763859 4.791776 4.182564 8.565565 5.078199 47 H 2.689354 4.480409 4.393033 9.430166 5.579021 48 H 3.434340 5.703707 5.399250 10.233842 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030035 9.070247 9.022085 7.912765 6.702745 27 C 8.693411 9.600032 9.352071 8.129147 7.045227 28 C 10.076172 10.982944 10.710593 9.465846 8.406516 29 C 10.839112 11.845534 11.699427 10.509338 9.368659 30 C 10.323063 11.429502 11.446308 10.350888 9.121104 31 C 8.969697 10.100039 10.178339 9.135336 7.873687 32 H 7.939371 8.388124 8.110563 7.339041 6.830722 33 H 9.098593 10.063116 10.119275 9.214224 8.156454 34 H 5.101207 5.995514 5.840260 4.722359 3.528246 35 H 6.800787 8.069977 8.397440 7.540846 6.166311 36 H 2.928304 4.248919 5.272141 5.287030 4.290759 37 H 1.085026 2.132655 3.388502 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244285 9.036253 8.657043 7.382050 6.399455 42 H 11.916406 12.911778 12.736758 11.526093 10.407410 43 H 11.054611 12.213251 12.313018 11.263452 10.001030 44 H 7.088668 8.245763 8.555155 7.777031 6.541183 45 H 5.419212 6.517927 6.812309 6.091335 4.901686 46 H 6.433293 7.420278 7.299578 6.144503 4.914662 47 H 6.774073 7.930404 8.086420 7.124044 5.812602 48 H 7.826018 8.928284 8.927712 7.816113 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617303 5.600720 6.418569 7.181757 7.195439 33 H 3.147794 3.670852 4.079449 4.070107 3.593734 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053539 4.100474 36 H 7.294826 8.306289 9.593965 10.024513 9.210503 37 H 8.335455 9.140066 10.509857 11.159176 10.518672 38 H 10.049656 10.625009 12.010131 12.843341 12.381202 39 H 8.134279 8.165559 9.447869 10.583828 10.567439 40 H 5.881511 6.107383 7.446211 8.457422 8.301886 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741542 3.991177 4.929695 4.985970 4.051052 45 H 3.459944 4.486562 5.711444 6.135307 5.431418 46 H 3.321368 3.651478 4.732558 5.438117 5.221128 47 H 4.004044 4.723082 5.635243 5.956356 5.402241 48 H 2.662849 3.187450 3.923813 4.232235 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.462577 0.000000 33 H 3.094512 4.161867 0.000000 34 H 4.431180 5.025313 4.971971 0.000000 35 H 2.829408 7.117599 4.766677 3.474743 0.000000 36 H 7.850811 8.751272 8.539585 5.213684 5.205117 37 H 9.141888 8.402521 9.278326 5.631253 6.814856 38 H 11.035677 9.148328 10.905944 7.020146 8.938925 39 H 9.429384 7.385290 9.487252 5.010294 8.078607 40 H 7.113884 6.458823 7.565527 2.740252 5.624279 41 H 3.368889 5.262714 4.234605 3.170633 4.520336 42 H 3.389604 7.961740 4.837082 6.929716 6.060439 43 H 2.135748 7.984873 4.096723 6.552637 4.572601 44 H 2.806359 5.153964 2.677119 3.641732 2.557114 45 H 4.104364 4.598884 3.786519 2.554960 3.024764 46 H 4.246115 7.405608 6.244756 2.639683 3.062175 47 H 4.424435 8.587072 6.822000 3.871227 2.512315 48 H 3.062603 7.870485 5.725151 3.737170 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305505 0.000000 38 H 4.707974 2.456689 0.000000 39 H 6.301603 4.959075 4.305455 0.000000 40 H 4.763412 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801801 10.082998 7.316525 5.416472 42 H 11.087517 12.242307 13.914889 11.559067 9.476016 43 H 9.723340 11.167026 13.133722 11.532221 9.223548 44 H 6.023981 7.103680 9.055103 8.290421 6.096609 45 H 4.826035 5.525780 7.338617 6.660711 4.587149 46 H 5.803182 6.868353 8.444977 6.372312 4.036960 47 H 5.371111 6.958264 8.858598 7.544012 5.157528 48 H 6.700436 8.105765 9.917404 8.081602 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985945 4.529318 0.000000 45 H 4.562604 7.194310 6.082748 1.772407 0.000000 46 H 3.490531 6.393294 6.056413 4.762141 4.403924 47 H 4.891524 6.870334 5.982149 4.904012 4.822618 48 H 3.550588 5.129144 4.542112 4.412098 4.736100 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613072993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000004 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2990 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1405. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000003 0.000000566 0.000000191 2 9 0.000000307 0.000001054 0.000000635 3 9 -0.000000316 0.000000506 -0.000000034 4 8 -0.000000083 -0.000000002 -0.000000098 5 7 0.000000587 0.000000003 0.000000377 6 7 0.000000701 -0.000000548 0.000000387 7 7 0.000000815 -0.000000478 0.000000549 8 7 -0.000000209 -0.000000050 -0.000000174 9 7 -0.000000426 -0.000002042 -0.000001084 10 6 0.000000830 -0.000000655 0.000000333 11 6 0.000000873 -0.000000043 0.000000470 12 6 0.000000413 0.000000096 0.000000354 13 6 0.000000009 0.000000332 0.000000118 14 6 -0.000000122 0.000000620 0.000000141 15 6 -0.000000543 0.000000762 -0.000000095 16 6 -0.000000152 0.000000367 0.000000028 17 6 -0.000000032 0.000000226 0.000000027 18 6 -0.000000169 -0.000000165 -0.000000118 19 6 -0.000000537 -0.000001617 -0.000001071 20 6 -0.000000202 -0.000000507 -0.000000372 21 6 -0.000000113 -0.000000821 -0.000000322 22 6 -0.000000066 -0.000001124 -0.000000585 23 6 -0.000000279 -0.000001343 -0.000000717 24 6 -0.000000467 -0.000001149 -0.000000640 25 6 -0.000000306 -0.000000672 -0.000000535 26 6 0.000000025 0.000000556 0.000000230 27 6 -0.000000139 0.000000426 0.000000058 28 6 -0.000000150 0.000000627 0.000000139 29 6 -0.000000016 0.000000986 0.000000359 30 6 0.000000140 0.000001122 0.000000520 31 6 0.000000150 0.000000918 0.000000482 32 1 0.000000868 -0.000001015 0.000000271 33 1 0.000000824 0.000000230 0.000000726 34 1 -0.000000145 -0.000000102 -0.000000154 35 1 -0.000000000 0.000000883 0.000000336 36 1 -0.000000026 0.000000143 0.000000036 37 1 0.000000020 -0.000000574 -0.000000189 38 1 -0.000000082 -0.000001247 -0.000000555 39 1 -0.000000600 -0.000001269 -0.000000927 40 1 -0.000000474 -0.000000603 -0.000000594 41 1 -0.000000244 0.000000160 -0.000000125 42 1 -0.000000040 0.000001143 0.000000409 43 1 0.000000247 0.000001393 0.000000715 44 1 0.000000580 0.000000461 0.000000595 45 1 0.000000448 -0.000000034 0.000000358 46 1 -0.000000672 0.000000539 -0.000000303 47 1 -0.000000662 0.000000966 -0.000000115 48 1 -0.000000561 0.000000975 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000592 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 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 1.96D-11 DEPred=-6.90D-12 R=-2.83D+00 Trust test=-2.83D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.25487085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 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-3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.920916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964477 7.976561 6.695308 2 9 0 -1.994934 10.815058 2.800225 3 9 0 2.386831 9.360411 -0.036203 4 8 0 1.081052 8.426432 4.479429 5 7 0 1.111855 11.203959 5.090588 6 7 0 2.122266 10.931493 5.941110 7 7 0 2.691554 12.622700 4.553002 8 7 0 -0.489684 7.380874 6.490438 9 7 0 3.765476 4.212452 11.970502 10 6 0 3.042656 11.807042 5.579358 11 6 0 1.468291 12.209234 4.271958 12 6 0 -0.110368 10.433910 5.116125 13 6 0 -0.055272 9.193679 4.184159 14 6 0 -1.352872 8.342777 4.378976 15 6 0 -1.366029 7.118857 3.456110 16 6 0 -1.475978 7.894151 5.808421 17 6 0 -2.183955 7.277356 8.050471 18 6 0 -0.864672 7.031825 7.769172 19 6 0 2.980412 4.692531 11.260191 20 6 0 0.122899 6.437261 8.679396 21 6 0 -0.115364 6.360403 10.059265 22 6 0 0.815477 5.786773 10.908720 23 6 0 2.015185 5.282237 10.387339 24 6 0 2.268705 5.360253 9.011653 25 6 0 1.328084 5.933246 8.170914 26 6 0 0.068882 9.646684 2.734784 27 6 0 1.185284 9.289561 1.978184 28 6 0 1.299776 9.720093 0.665690 29 6 0 0.335908 10.505875 0.054369 30 6 0 -0.782583 10.869133 0.796869 31 6 0 -0.895172 10.438610 2.108431 32 1 0 3.999935 11.861968 6.080459 33 1 0 0.813883 12.605661 3.508080 34 1 0 0.898240 7.980065 5.329392 35 1 0 -2.211523 8.977192 4.142400 36 1 0 -2.733952 7.069993 8.957261 37 1 0 -1.029249 6.767112 10.479604 38 1 0 0.623766 5.734279 11.974969 39 1 0 3.197103 4.969619 8.608937 40 1 0 1.518949 5.987358 7.104985 41 1 0 1.958265 8.675606 2.423282 42 1 0 0.459449 10.823631 -0.974778 43 1 0 -1.569420 11.481988 0.371143 44 1 0 -0.941497 11.084446 4.839071 45 1 0 -0.251449 10.109598 6.148626 46 1 0 -0.485079 6.498887 3.638104 47 1 0 -2.260436 6.516989 3.635710 48 1 0 -1.365576 7.427188 2.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916173 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634523 4.241103 4.792526 0.000000 5 N 5.441296 3.879323 5.595374 2.844138 0.000000 6 N 5.930885 5.179774 6.185997 3.081553 1.348539 7 N 7.626714 5.320054 5.638811 4.495309 2.190268 8 N 2.553705 5.260901 7.402023 2.757637 4.374984 9 N 9.342828 12.683482 13.136327 9.004440 10.161501 10 C 7.211351 5.838230 6.160408 4.060328 2.081009 11 C 6.590719 4.012936 5.245927 3.808227 1.344537 12 C 4.083910 3.010027 5.825366 2.419677 1.444803 13 C 4.031218 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874927 2.437432 3.842868 15 C 3.712559 3.806260 5.595067 2.957218 5.049701 16 C 1.734644 4.224956 7.157572 2.930520 4.262275 17 C 1.713058 6.333732 9.519743 4.973227 5.919585 18 C 2.540648 6.346715 8.770317 4.068560 5.337431 19 C 8.183196 11.567646 12.237236 7.970465 9.162652 20 C 3.979691 7.629875 9.467410 4.744954 6.048057 21 C 4.695276 8.721835 10.824948 6.069140 7.046549 22 C 6.069271 9.946344 11.620300 6.955150 7.955150 23 C 6.759253 10.210655 11.199100 6.757364 7.996147 24 C 6.292592 9.301364 9.893378 5.599378 7.131757 25 C 4.977813 7.982409 8.956739 4.461397 6.108648 26 C 5.260830 2.372493 3.623977 2.357390 3.010433 27 C 6.418391 3.621696 2.346591 2.648033 3.654773 28 C 7.588152 4.075574 1.343024 4.033113 4.670856 29 C 7.835308 3.614989 2.350868 4.945754 5.143240 30 C 6.922372 2.342254 3.607692 4.795954 4.705000 31 C 5.602067 1.352690 4.066142 3.684555 3.675210 32 H 7.998591 6.913351 6.802458 4.783941 3.123112 33 H 6.772222 3.405403 5.056456 4.298936 2.134920 34 H 4.097111 4.775388 5.736799 0.977293 3.239776 35 H 2.843509 2.286066 6.225145 3.355290 4.111252 36 H 2.447741 7.244360 10.599567 6.036982 6.843322 37 H 4.419137 8.734489 11.356804 6.573342 7.301468 38 H 6.765954 10.809618 12.669865 7.977464 8.806267 39 H 7.118197 9.739997 9.730058 5.786196 7.456140 40 H 4.921978 7.361048 7.945267 3.610316 5.606822 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112196 43 H 7.364053 2.554662 4.507654 5.765366 5.435043 44 H 4.146928 2.310669 6.149663 3.359328 2.072148 45 H 3.494170 3.840469 6.765642 2.719343 2.043445 46 H 4.204454 4.648768 5.471446 2.622217 5.176641 47 H 3.462249 4.386562 6.570014 3.939971 5.954553 48 H 4.608830 3.468109 4.877591 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441952 6.430449 0.000000 9 N 9.176013 11.265207 7.627344 0.000000 10 C 1.320821 1.357194 5.735718 9.952236 0.000000 11 C 2.201448 1.321481 5.662895 11.335482 2.085588 12 C 2.431634 3.599816 3.369517 10.035496 3.470106 13 C 3.293713 4.409000 2.965451 10.001894 4.286421 14 C 4.606333 5.891130 2.475606 10.044319 5.723873 15 C 5.734075 6.925276 3.169192 10.357335 6.776708 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028736 8.035893 2.305422 7.756030 7.344517 18 C 5.241280 7.365349 1.377538 6.858447 6.547152 19 C 8.243402 10.390255 6.482229 1.162473 9.104504 20 C 5.629725 7.866687 2.461138 5.389760 6.853449 21 C 6.546835 8.798527 3.730684 4.829848 7.727130 22 C 7.270006 9.520752 4.875020 3.508327 8.343025 23 C 7.189889 9.401030 5.085713 2.591209 8.169789 24 C 6.363049 8.532381 4.248311 3.508925 7.344437 25 C 5.530391 7.726392 2.867736 4.831033 6.645104 26 C 4.018413 4.363599 4.421632 11.335526 4.647803 27 C 4.390747 4.473070 5.177745 11.501341 4.770324 28 C 5.474855 5.047115 6.527006 12.814545 5.615792 29 C 6.166518 5.501611 7.202099 13.905515 6.288484 30 C 5.908067 5.408619 6.683598 13.778473 6.195509 31 C 4.902784 4.859092 5.358746 12.559742 5.424613 32 H 2.100200 2.150279 6.356490 9.657260 1.081898 33 H 3.230222 2.148906 6.155659 12.278861 3.145697 34 H 3.253208 5.037144 1.906146 8.155997 4.393946 35 H 5.082950 6.123601 3.320579 10.941044 6.138346 36 H 6.898637 8.925590 3.349417 7.712828 8.198723 37 H 6.918963 9.124522 4.072012 5.633688 8.123652 38 H 8.103332 10.334974 5.833620 3.490891 9.145126 39 H 6.619404 8.676164 4.888209 3.492345 7.480144 40 H 5.114984 7.205233 2.520746 5.645390 6.206283 41 H 4.182229 4.544555 4.920422 10.692762 4.576311 42 H 7.113796 6.226981 8.275438 14.906970 7.113139 43 H 6.704933 6.078246 7.445183 14.691916 6.964367 44 H 3.259529 3.955644 4.080146 10.965273 4.116266 45 H 2.520536 4.186044 2.760349 9.209031 3.749202 46 H 5.634721 6.959104 2.985588 9.629323 6.662574 47 H 6.634063 7.914754 3.468621 10.539984 7.738554 48 H 6.076982 6.932221 4.175829 11.318487 6.976720 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883105 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965559 2.519009 1.503240 2.479220 17 C 7.206905 4.782675 4.811648 3.912250 4.669291 18 C 6.669241 4.379705 4.263925 3.667474 4.342975 19 C 10.374137 8.959123 8.918853 8.913628 9.256472 20 C 7.385883 5.359526 5.276054 4.929757 5.473956 21 C 8.379123 6.405319 6.522878 6.142224 6.763215 22 C 9.258552 7.483798 7.588474 7.339785 7.878756 23 C 9.256363 7.670945 7.620080 7.537316 7.927655 24 C 8.367432 6.824744 6.587923 6.593404 6.867899 25 C 7.389827 5.626443 5.332759 5.231841 5.558174 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723705 3.582586 2.532686 3.619729 3.661342 28 C 4.385133 4.722755 3.806953 4.766763 4.653965 29 C 4.687407 5.081901 4.350867 5.121835 5.093165 30 C 4.351844 4.392866 3.848358 4.420317 4.634280 31 C 3.660863 3.108402 2.562017 3.123680 3.613683 32 H 3.130574 4.456891 5.211566 6.628144 7.627443 33 H 1.081163 2.855967 3.585266 4.860603 5.904213 34 H 4.396475 2.661603 1.921875 2.470295 3.062316 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125435 5.740509 5.870934 4.948540 5.668885 37 H 8.624921 6.561757 6.816854 6.309130 7.040356 38 H 10.098250 8.346809 8.551331 8.271062 8.857048 39 H 8.614534 7.279943 6.928151 7.069161 7.210618 40 H 6.836691 5.136347 4.614097 4.607220 4.787241 41 H 4.017986 3.823910 2.724596 3.859941 3.813284 42 H 5.519592 6.129900 5.434732 6.172667 6.057268 43 H 4.997293 5.073673 4.697669 5.095514 5.347458 44 H 2.719162 1.091206 2.188447 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175698 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719464 3.025744 2.501359 3.715891 1.402396 22 C 5.975355 4.403182 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942200 3.762441 2.451183 2.423804 25 C 4.158039 3.762387 2.485246 3.716610 1.401805 26 C 3.860726 6.240634 5.749267 10.281205 6.755866 27 C 4.868285 7.230035 6.544863 10.512412 7.360062 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983913 8.545677 12.898016 9.538873 30 C 5.869154 8.214588 7.958938 12.719735 9.088214 31 C 4.527861 6.852907 6.606898 11.480081 7.760467 32 H 6.767806 7.946075 7.060200 8.903362 7.156348 33 H 5.721307 7.616507 7.214020 11.287456 8.078931 34 H 2.423584 4.171091 3.155874 7.093496 3.768810 35 H 2.118874 4.261833 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215224 6.603769 2.939244 37 H 4.825945 2.737587 2.728296 4.581547 2.162636 38 H 6.862966 5.066169 4.646267 2.673935 3.406736 39 H 6.183321 5.881608 4.632052 2.674487 3.407296 40 H 3.779752 4.033551 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893310 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515005 8.776598 8.662070 13.615031 9.866119 44 H 3.376875 5.133296 5.001513 9.872625 6.121876 45 H 2.554097 3.920866 3.531982 8.118967 4.475600 46 H 2.763860 4.791783 4.182564 8.565556 5.078195 47 H 2.689354 4.480416 4.393032 9.430156 5.579016 48 H 3.434340 5.703711 5.399249 10.233835 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030044 9.070256 9.022088 7.912762 6.702739 27 C 8.693418 9.600039 9.352073 8.129142 7.045221 28 C 10.076180 10.982951 10.710594 9.465841 8.406509 29 C 10.839121 11.845541 11.699429 10.509333 9.368653 30 C 10.323072 11.429511 11.446311 10.350885 9.121099 31 C 8.969706 10.100049 10.178343 9.135333 7.873682 32 H 7.939382 8.388139 8.110567 7.339030 6.830705 33 H 9.098613 10.063136 10.119281 9.214215 8.156441 34 H 5.101216 5.995522 5.840263 4.722356 3.528241 35 H 6.800791 8.069980 8.397441 7.540844 6.166308 36 H 2.928299 4.248916 5.272143 5.287036 4.290765 37 H 1.085026 2.132655 3.388501 3.874356 3.403293 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244292 9.036259 8.657043 7.382045 6.399449 42 H 11.916414 12.911786 12.736760 11.526088 10.407405 43 H 11.054620 12.213261 12.313021 11.263449 10.001025 44 H 7.088689 8.245783 8.555166 7.777032 6.541180 45 H 5.419232 6.517948 6.812322 6.091337 4.901682 46 H 6.433287 7.420270 7.299570 6.144497 4.914660 47 H 6.774062 7.930393 8.086411 7.124039 5.812599 48 H 7.826015 8.928279 8.927707 7.816109 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617312 5.600732 6.418584 7.181772 7.195452 33 H 3.147786 3.670836 4.079433 4.070096 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053540 4.100474 36 H 7.294822 8.306286 9.593963 10.024510 9.210499 37 H 8.335470 9.140079 10.509870 11.159191 10.518688 38 H 10.049668 10.625020 12.010142 12.843353 12.381215 39 H 8.134271 8.165549 9.447858 10.583818 10.567430 40 H 5.881497 6.107369 7.446198 8.457409 8.301874 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991175 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711444 6.135307 5.431418 46 H 3.321368 3.651480 4.732559 5.438118 5.221128 47 H 4.004046 4.723085 5.635246 5.956359 5.402243 48 H 2.662851 3.187454 3.923817 4.232238 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462587 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025314 4.971964 0.000000 35 H 2.829408 7.117599 4.766679 3.474742 0.000000 36 H 7.850806 8.751242 8.539573 5.213682 5.205115 37 H 9.141904 8.402542 9.278358 5.631266 6.814865 38 H 11.035691 9.148352 10.905972 7.020156 8.938931 39 H 9.429376 7.385269 9.487233 5.010286 8.078602 40 H 7.113872 6.458791 7.565499 2.740236 5.624272 41 H 3.368889 5.262724 4.234587 3.170632 4.520337 42 H 3.389604 7.961755 4.837072 6.929716 6.060440 43 H 2.135748 7.984885 4.096725 6.552637 4.572601 44 H 2.806358 5.153963 2.677123 3.641734 2.557115 45 H 4.104363 4.598882 3.786521 2.554963 3.024760 46 H 4.246115 7.405612 6.244749 2.639681 3.062176 47 H 4.424436 8.587074 6.821997 3.871225 2.512315 48 H 3.062603 7.870493 5.725147 3.737169 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305489 0.000000 38 H 4.707968 2.456688 0.000000 39 H 6.301611 4.959075 4.305455 0.000000 40 H 4.763421 4.299928 4.958039 2.472623 0.000000 41 H 8.202912 8.801814 10.083007 7.316514 5.416458 42 H 11.087515 12.242322 13.914900 11.559056 9.476003 43 H 9.723336 11.167043 13.133736 11.532213 9.223536 44 H 6.023970 7.103710 9.055130 8.290416 6.096595 45 H 4.826017 5.525808 7.338644 6.660707 4.587133 46 H 5.803191 6.868347 8.444968 6.372307 4.036961 47 H 5.371121 6.958253 8.858584 7.544008 5.157531 48 H 6.700442 8.105763 9.917399 8.081597 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985942 4.529316 0.000000 45 H 4.562604 7.194310 6.082747 1.772408 0.000000 46 H 3.490534 6.393295 6.056412 4.762142 4.403923 47 H 4.891528 6.870337 5.982150 4.904013 4.822615 48 H 3.550593 5.129147 4.542113 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724284 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613659282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000028 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1099 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2789 367. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000042 0.000000564 0.000000197 2 9 0.000000318 0.000001058 0.000000631 3 9 -0.000000308 0.000000489 -0.000000043 4 8 -0.000000140 0.000000008 -0.000000080 5 7 0.000000626 -0.000000133 0.000000468 6 7 0.000000605 -0.000000537 0.000000236 7 7 0.000000935 -0.000000348 0.000000487 8 7 -0.000000126 0.000000002 -0.000000047 9 7 -0.000000450 -0.000002021 -0.000001110 10 6 0.000000802 -0.000000722 0.000000353 11 6 0.000000779 -0.000000114 0.000000579 12 6 0.000000430 0.000000211 0.000000374 13 6 0.000000098 0.000000336 0.000000180 14 6 -0.000000155 0.000000553 0.000000117 15 6 -0.000000537 0.000000805 -0.000000105 16 6 -0.000000180 0.000000466 0.000000073 17 6 -0.000000034 0.000000135 -0.000000008 18 6 -0.000000135 -0.000000128 -0.000000181 19 6 -0.000000263 -0.000001790 -0.000000829 20 6 -0.000000222 -0.000000537 -0.000000363 21 6 -0.000000126 -0.000000704 -0.000000398 22 6 -0.000000248 -0.000001071 -0.000000493 23 6 -0.000000382 -0.000001278 -0.000000769 24 6 -0.000000427 -0.000001107 -0.000000886 25 6 -0.000000424 -0.000000729 -0.000000586 26 6 0.000000021 0.000000554 0.000000218 27 6 -0.000000140 0.000000423 0.000000056 28 6 -0.000000164 0.000000650 0.000000118 29 6 -0.000000014 0.000000977 0.000000364 30 6 0.000000136 0.000001131 0.000000545 31 6 0.000000151 0.000000915 0.000000446 32 1 0.000000893 -0.000001015 0.000000262 33 1 0.000000828 0.000000239 0.000000713 34 1 -0.000000147 -0.000000120 -0.000000154 35 1 -0.000000006 0.000000869 0.000000318 36 1 -0.000000032 0.000000096 0.000000008 37 1 0.000000061 -0.000000585 -0.000000199 38 1 -0.000000062 -0.000001253 -0.000000515 39 1 -0.000000559 -0.000001291 -0.000000909 40 1 -0.000000472 -0.000000600 -0.000000553 41 1 -0.000000257 0.000000150 -0.000000123 42 1 -0.000000038 0.000001142 0.000000405 43 1 0.000000251 0.000001398 0.000000718 44 1 0.000000564 0.000000407 0.000000617 45 1 0.000000465 0.000000041 0.000000326 46 1 -0.000000657 0.000000533 -0.000000289 47 1 -0.000000661 0.000000963 -0.000000124 48 1 -0.000000556 0.000000970 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000592 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 0.000000024 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.27D-11 DEPred=-5.92D-12 R=-2.15D+00 Trust test=-2.15D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.68406168D-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= 1.81373706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 -0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25688 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 0.00000 0.00000 0.00000 0.00000 1.91395 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 -0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 0.00000 0.00000 -0.00000 -0.00000 1.98254 A40 2.14394 -0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 -0.00000 0.00000 0.00000 0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07587 -0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 A59 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A62 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A63 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A64 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A65 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A68 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 A73 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A75 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 A76 2.10101 -0.00000 0.00000 0.00000 0.00000 2.10101 A77 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A82 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11302 D5 1.27932 0.00000 0.00000 -0.00000 -0.00000 1.27931 D6 -0.82539 -0.00000 0.00000 -0.00001 -0.00001 -0.82540 D7 -2.92467 0.00000 0.00000 -0.00000 -0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56101 0.00000 0.00000 0.00000 0.00000 -1.56101 D15 2.57659 0.00000 0.00000 0.00000 0.00000 2.57660 D16 0.53645 0.00000 0.00000 0.00000 0.00000 0.53645 D17 1.54052 0.00000 0.00000 0.00000 0.00000 1.54052 D18 -0.60505 -0.00000 0.00000 0.00000 0.00000 -0.60505 D19 -2.64520 -0.00000 0.00000 0.00000 0.00000 -2.64520 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D25 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D26 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12469 -0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01364 0.00000 0.00000 0.00000 0.00000 0.01364 D29 3.14146 0.00000 0.00000 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0.00000 3.13968 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11739 0.00000 0.00000 0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D89 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D95 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13303 -0.00000 0.00000 -0.00000 -0.00000 -3.13303 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12689 D107 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.294805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976535 6.695297 2 9 0 -1.994932 10.815066 2.800232 3 9 0 2.386827 9.360415 -0.036205 4 8 0 1.081050 8.426425 4.479425 5 7 0 1.111858 11.203951 5.090592 6 7 0 2.122272 10.931478 5.941110 7 7 0 2.691559 12.622691 4.553008 8 7 0 -0.489685 7.380873 6.490436 9 7 0 3.765483 4.212482 11.970511 10 6 0 3.042663 11.807027 5.579359 11 6 0 1.468295 12.209229 4.271966 12 6 0 -0.110366 10.433904 5.116130 13 6 0 -0.055273 9.193676 4.184159 14 6 0 -1.352874 8.342775 4.378973 15 6 0 -1.366033 7.118858 3.456103 16 6 0 -1.475981 7.894145 5.808416 17 6 0 -2.183962 7.277332 8.050461 18 6 0 -0.864675 7.031817 7.769167 19 6 0 2.980417 4.692554 11.260197 20 6 0 0.122898 6.437260 8.679394 21 6 0 -0.115360 6.360419 10.059265 22 6 0 0.815482 5.786796 10.908722 23 6 0 2.015188 5.282252 10.387342 24 6 0 2.268703 5.360251 9.011655 25 6 0 1.328080 5.933237 8.170913 26 6 0 0.068882 9.646686 2.734786 27 6 0 1.185281 9.289562 1.978183 28 6 0 1.299773 9.720098 0.665690 29 6 0 0.335907 10.505885 0.054373 30 6 0 -0.782582 10.869144 0.796875 31 6 0 -0.895171 10.438616 2.108436 32 1 0 3.999944 11.861947 6.080457 33 1 0 0.813885 12.605661 3.508093 34 1 0 0.898239 7.980060 5.329389 35 1 0 -2.211524 8.977192 4.142399 36 1 0 -2.733960 7.069959 8.957247 37 1 0 -1.029242 6.767136 10.479602 38 1 0 0.623776 5.734316 11.974973 39 1 0 3.197098 4.969611 8.608939 40 1 0 1.518941 5.987337 7.104982 41 1 0 1.958261 8.675602 2.423277 42 1 0 0.459449 10.823645 -0.974773 43 1 0 -1.569417 11.482003 0.371152 44 1 0 -0.941494 11.084442 4.839079 45 1 0 -0.251446 10.109588 6.148629 46 1 0 -0.485083 6.498887 3.638093 47 1 0 -2.260440 6.516991 3.635700 48 1 0 -1.365581 7.427194 2.407760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916180 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441310 3.879321 5.595375 2.844138 0.000000 6 N 5.930900 5.179772 6.185994 3.081551 1.348539 7 N 7.626729 5.320050 5.638810 4.495308 2.190268 8 N 2.553706 5.260898 7.402023 2.757635 4.374977 9 N 9.342828 12.683474 13.136329 9.004436 10.161478 10 C 7.211366 5.838227 6.160405 4.060326 2.081009 11 C 6.590733 4.012933 5.245930 3.808228 1.344537 12 C 4.083923 3.010026 5.825367 2.419677 1.444803 13 C 4.031223 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712551 3.806262 5.595065 2.957217 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333735 9.519743 4.973230 5.919593 18 C 2.540648 6.346713 8.770317 4.068560 5.337429 19 C 8.183196 11.567639 12.237237 7.970462 9.162632 20 C 3.979690 7.629871 9.467411 4.744952 6.048047 21 C 4.695276 8.721825 10.824944 6.069134 7.046529 22 C 6.069271 9.946333 11.620297 6.955144 7.955126 23 C 6.759252 10.210648 11.199101 6.757361 7.996129 24 C 6.292591 9.301363 9.893383 5.599380 7.131749 25 C 4.977812 7.982410 8.956744 4.461400 6.108645 26 C 5.260833 2.372493 3.623977 2.357390 3.010432 27 C 6.418393 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835310 3.614989 2.350868 4.945754 5.143239 30 C 6.922375 2.342254 3.607692 4.795954 4.704998 31 C 5.602071 1.352690 4.066142 3.684555 3.675209 32 H 7.998607 6.913347 6.802452 4.783937 3.123112 33 H 6.772234 3.405400 5.056463 4.298938 2.134920 34 H 4.097115 4.775388 5.736800 0.977293 3.239773 35 H 2.843511 2.286067 6.225144 3.355290 4.111252 36 H 2.447741 7.244365 10.599567 6.036985 6.843334 37 H 4.419137 8.734473 11.356796 6.573332 7.301442 38 H 6.765954 10.809603 12.669860 7.977455 8.806238 39 H 7.118196 9.740000 9.730068 5.786200 7.456137 40 H 4.921977 7.361056 7.945278 3.610326 5.606830 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595523 5.990102 6.112195 43 H 7.364057 2.554662 4.507654 5.765366 5.435041 44 H 4.146941 2.310669 6.149665 3.359328 2.072148 45 H 3.494187 3.840470 6.765642 2.719342 2.043445 46 H 4.204447 4.648769 5.471442 2.622215 5.176640 47 H 3.462237 4.386565 6.570011 3.939970 5.954553 48 H 4.608823 3.468110 4.877588 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430442 0.000000 9 N 9.175986 11.265180 7.627345 0.000000 10 C 1.320821 1.357194 5.735711 9.952206 0.000000 11 C 2.201448 1.321481 5.662888 11.335459 2.085588 12 C 2.431634 3.599816 3.369510 10.035479 3.470106 13 C 3.293711 4.409000 2.965448 10.001888 4.286419 14 C 4.606332 5.891129 2.475606 10.044320 5.723872 15 C 5.734073 6.925274 3.169198 10.357347 6.776706 16 C 4.710672 6.426787 1.304369 8.888138 5.981744 17 C 6.028747 8.035903 2.305422 7.756029 7.344527 18 C 5.241278 7.365348 1.377538 6.858447 6.547150 19 C 8.243377 10.390230 6.482229 1.162473 9.104478 20 C 5.629714 7.866678 2.461138 5.389760 6.853440 21 C 6.546814 8.798505 3.730682 4.829849 7.727108 22 C 7.269981 9.520725 4.875018 3.508328 8.342998 23 C 7.189868 9.401009 5.085713 2.591209 8.169767 24 C 6.363038 8.532372 4.248313 3.508925 7.344426 25 C 5.530386 7.726389 2.867738 4.831033 6.645100 26 C 4.018410 4.363597 4.421630 11.335522 4.647800 27 C 4.390743 4.473069 5.177744 11.501339 4.770321 28 C 5.474852 5.047114 6.527005 12.814544 5.615788 29 C 6.166515 5.501607 7.202098 13.905512 6.288479 30 C 5.908063 5.408615 6.683596 13.778469 6.195504 31 C 4.902781 4.859089 5.358744 12.559736 5.424609 32 H 2.100200 2.150279 6.356483 9.657227 1.081898 33 H 3.230222 2.148906 6.155653 12.278840 3.145697 34 H 3.253203 5.037141 1.906145 8.155994 4.393941 35 H 5.082950 6.123600 3.320578 10.941042 6.138346 36 H 6.898652 8.925604 3.349417 7.712827 8.198738 37 H 6.918937 9.124494 4.072007 5.633689 8.123625 38 H 8.103301 10.334940 5.833618 3.490891 9.145092 39 H 6.619397 8.676161 4.888212 3.492345 7.480138 40 H 5.114991 7.205243 2.520752 5.645391 6.206291 41 H 4.182226 4.544556 4.920421 10.692762 4.576308 42 H 7.113792 6.226977 8.275438 14.906969 7.113134 43 H 6.704930 6.078241 7.445181 14.691911 6.964362 44 H 3.259530 3.955644 4.080138 10.965254 4.116267 45 H 2.520536 4.186044 2.760339 9.209011 3.749202 46 H 5.634718 6.959102 2.985595 9.629338 6.662571 47 H 6.634062 7.914753 3.468628 10.539999 7.738552 48 H 6.076980 6.932219 4.175833 11.318498 6.976717 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503241 2.479220 17 C 7.206913 4.782682 4.811651 3.912250 4.669288 18 C 6.669239 4.379702 4.263924 3.667474 4.342978 19 C 10.374116 8.959107 8.918847 8.913629 9.256483 20 C 7.385873 5.359517 5.276051 4.929758 5.473962 21 C 8.379102 6.405301 6.522869 6.142222 6.763221 22 C 9.258527 7.483778 7.588465 7.339784 7.878765 23 C 9.256345 7.670931 7.620074 7.537317 7.927664 24 C 8.367424 6.824737 6.587923 6.593407 6.867908 25 C 7.389825 5.626440 5.332760 5.231844 5.558181 26 C 3.299683 2.514486 1.523586 2.534743 2.994861 27 C 3.723707 3.582587 2.532686 3.619728 3.661339 28 C 4.385134 4.722756 3.806953 4.766763 4.653963 29 C 4.687406 5.081902 4.350867 5.121835 5.093164 30 C 4.351842 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456891 5.211564 6.628143 7.627439 33 H 1.081163 2.855967 3.585267 4.860604 5.904214 34 H 4.396473 2.661600 1.921875 2.470296 3.062319 35 H 4.899378 2.735877 2.167493 1.093495 2.153894 36 H 8.125447 5.740518 5.870938 4.948540 5.668880 37 H 8.624894 6.561734 6.816841 6.309124 7.040360 38 H 10.098218 8.346785 8.551320 8.271059 8.857056 39 H 8.614532 7.279940 6.928155 7.069165 7.210628 40 H 6.836701 5.136354 4.614106 4.607227 4.787247 41 H 4.017989 3.823911 2.724596 3.859940 3.813281 42 H 5.519591 6.129900 5.434732 6.172667 6.057267 43 H 4.997290 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188448 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068400 4.220114 2.782950 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468778 4.227288 0.000000 21 C 4.719462 3.025745 2.501359 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423362 23 C 6.322722 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401804 26 C 3.860726 6.240636 5.749266 10.281201 6.755864 27 C 4.868284 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522814 7.897536 11.846702 8.739651 29 C 6.573670 8.983914 8.545677 12.898014 9.538872 30 C 5.869154 8.214590 7.958937 12.719731 9.088212 31 C 4.527862 6.852909 6.606897 11.480076 7.760464 32 H 6.767808 7.946087 7.060199 8.903333 7.156339 33 H 5.721307 7.616513 7.214018 11.287437 8.078922 34 H 2.423586 4.171093 3.155875 7.093493 3.768808 35 H 2.118874 4.261834 4.330350 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825940 2.737591 2.728295 4.581548 2.162636 38 H 6.862963 5.066171 4.646267 2.673935 3.406736 39 H 6.183324 5.881605 4.632052 2.674487 3.407296 40 H 3.779756 4.033547 2.685833 4.591099 2.151776 41 H 4.885065 7.125894 6.264944 9.746827 6.893310 42 H 7.638030 10.050811 9.622252 13.915461 10.609268 43 H 6.515006 8.776600 8.662070 13.615026 9.866116 44 H 3.376875 5.133301 5.001509 9.872607 6.121866 45 H 2.554099 3.920874 3.531978 8.118948 4.475589 46 H 2.763860 4.791780 4.182568 8.565571 5.078203 47 H 2.689353 4.480411 4.393034 9.430170 5.579023 48 H 3.434340 5.703708 5.399251 10.233846 6.521421 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789230 2.410075 1.385616 0.000000 26 C 8.030036 9.070248 9.022085 7.912763 6.702743 27 C 8.693413 9.600034 9.352071 8.129146 7.045226 28 C 10.076174 10.982946 10.710594 9.465845 8.406514 29 C 10.839114 11.845535 11.699427 10.509337 9.368657 30 C 10.323064 11.429502 11.446307 10.350887 9.121102 31 C 8.969698 10.100040 10.178338 9.135334 7.873685 32 H 7.939361 8.388110 8.110543 7.339017 6.830700 33 H 9.098592 10.063112 10.119264 9.214209 8.156440 34 H 5.101210 5.995516 5.840260 4.722356 3.528243 35 H 6.800787 8.069976 8.397439 7.540845 6.166310 36 H 2.928302 4.248918 5.272141 5.287031 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409834 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396751 3.873436 3.393714 2.142611 1.084234 41 H 8.244287 9.036256 8.657043 7.382049 6.399453 42 H 11.916407 12.911780 12.736758 11.526092 10.407409 43 H 11.054611 12.213252 12.313017 11.263450 10.001028 44 H 7.088669 8.245762 8.555151 7.777025 6.541177 45 H 5.419212 6.517925 6.812304 6.091327 4.901677 46 H 6.433297 7.420282 7.299583 6.144509 4.914669 47 H 6.774073 7.930405 8.086423 7.124049 5.812606 48 H 7.826020 8.928287 8.927716 7.816118 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617308 5.600727 6.418578 7.181766 7.195446 33 H 3.147788 3.670841 4.079438 4.070099 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100474 36 H 7.294824 8.306288 9.593964 10.024512 9.210502 37 H 8.335458 9.140069 10.509860 11.159179 10.518674 38 H 10.049657 10.625012 12.010134 12.843343 12.381203 39 H 8.134276 8.165556 9.447866 10.583825 10.567436 40 H 5.881507 6.107380 7.446209 8.457419 8.301883 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741542 3.991177 4.929694 4.985970 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651477 4.732557 5.438117 5.221128 47 H 4.004045 4.723083 5.635244 5.956359 5.402244 48 H 2.662850 3.187451 3.923815 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462582 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025309 4.971963 0.000000 35 H 2.829408 7.117598 4.766679 3.474743 0.000000 36 H 7.850809 8.751259 8.539582 5.213684 5.205116 37 H 9.141890 8.402516 9.278331 5.631257 6.814857 38 H 11.035678 9.148316 10.905942 7.020148 8.938925 39 H 9.429381 7.385261 9.487233 5.010290 8.078606 40 H 7.113881 6.458798 7.565509 2.740246 5.624278 41 H 3.368889 5.262720 4.234593 3.170633 4.520336 42 H 3.389604 7.961749 4.837075 6.929716 6.060440 43 H 2.135748 7.984880 4.096723 6.552637 4.572602 44 H 2.806358 5.153964 2.677123 3.641732 2.557115 45 H 4.104364 4.598883 3.786520 2.554960 3.024762 46 H 4.246115 7.405607 6.244750 2.639684 3.062175 47 H 4.424437 8.587072 6.821998 3.871228 2.512315 48 H 3.062604 7.870489 5.725148 3.737172 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305500 0.000000 38 H 4.707972 2.456689 0.000000 39 H 6.301605 4.959075 4.305455 0.000000 40 H 4.763415 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801805 10.083001 7.316523 5.416469 42 H 11.087517 12.242310 13.914891 11.559064 9.476014 43 H 9.723339 11.167028 13.133723 11.532219 9.223545 44 H 6.023978 7.103684 9.055104 8.290413 6.096600 45 H 4.826029 5.525783 7.338617 6.660701 4.587138 46 H 5.803186 6.868355 8.444981 6.372319 4.036968 47 H 5.371113 6.958262 8.858597 7.544018 5.157535 48 H 6.700437 8.105766 9.917406 8.081608 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477408 5.985944 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772407 0.000000 46 H 3.490529 6.393293 6.056413 4.762141 4.403923 47 H 4.891524 6.870337 5.982152 4.904013 4.822616 48 H 3.550589 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615823958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000026 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000600 0.000000207 2 9 0.000000305 0.000001056 0.000000643 3 9 -0.000000314 0.000000504 -0.000000035 4 8 -0.000000119 -0.000000009 -0.000000079 5 7 0.000000629 -0.000000068 0.000000362 6 7 0.000000664 -0.000000521 0.000000325 7 7 0.000000860 -0.000000442 0.000000492 8 7 -0.000000209 0.000000021 -0.000000173 9 7 -0.000000448 -0.000002035 -0.000001107 10 6 0.000000823 -0.000000698 0.000000369 11 6 0.000000829 -0.000000029 0.000000549 12 6 0.000000419 0.000000133 0.000000395 13 6 0.000000035 0.000000328 0.000000152 14 6 -0.000000152 0.000000612 0.000000129 15 6 -0.000000527 0.000000776 -0.000000101 16 6 -0.000000108 0.000000355 0.000000032 17 6 -0.000000072 0.000000165 0.000000043 18 6 -0.000000162 -0.000000135 -0.000000162 19 6 -0.000000470 -0.000001651 -0.000001012 20 6 -0.000000208 -0.000000530 -0.000000367 21 6 -0.000000068 -0.000000743 -0.000000307 22 6 -0.000000114 -0.000001148 -0.000000575 23 6 -0.000000322 -0.000001320 -0.000000752 24 6 -0.000000444 -0.000001116 -0.000000672 25 6 -0.000000345 -0.000000748 -0.000000546 26 6 0.000000021 0.000000557 0.000000241 27 6 -0.000000146 0.000000432 0.000000065 28 6 -0.000000145 0.000000624 0.000000127 29 6 -0.000000029 0.000000986 0.000000360 30 6 0.000000135 0.000001120 0.000000522 31 6 0.000000172 0.000000904 0.000000476 32 1 0.000000873 -0.000001003 0.000000275 33 1 0.000000824 0.000000228 0.000000703 34 1 -0.000000141 -0.000000104 -0.000000169 35 1 -0.000000015 0.000000862 0.000000320 36 1 -0.000000036 0.000000118 0.000000033 37 1 0.000000015 -0.000000590 -0.000000190 38 1 -0.000000083 -0.000001271 -0.000000555 39 1 -0.000000585 -0.000001258 -0.000000916 40 1 -0.000000460 -0.000000573 -0.000000586 41 1 -0.000000239 0.000000161 -0.000000124 42 1 -0.000000039 0.000001142 0.000000408 43 1 0.000000247 0.000001392 0.000000717 44 1 0.000000584 0.000000441 0.000000576 45 1 0.000000445 0.000000002 0.000000353 46 1 -0.000000673 0.000000533 -0.000000294 47 1 -0.000000662 0.000000969 -0.000000121 48 1 -0.000000556 0.000000973 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000021 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= -7.28D-12 DEPred=-3.29D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.10909704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-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 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95533 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 -0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 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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 0.000020 0.000004 NO Predicted change in Energy=-6.950089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976556 6.695308 2 9 0 -1.994934 10.815062 2.800226 3 9 0 2.386825 9.360404 -0.036206 4 8 0 1.081050 8.426432 4.479428 5 7 0 1.111859 11.203958 5.090587 6 7 0 2.122268 10.931492 5.941113 7 7 0 2.691566 12.622689 4.552997 8 7 0 -0.489685 7.380879 6.490440 9 7 0 3.765479 4.212459 11.970504 10 6 0 3.042662 11.807036 5.579358 11 6 0 1.468302 12.209226 4.271952 12 6 0 -0.110366 10.433913 5.116125 13 6 0 -0.055273 9.193681 4.184159 14 6 0 -1.352874 8.342781 4.378978 15 6 0 -1.366034 7.118861 3.456112 16 6 0 -1.475979 7.894155 5.808422 17 6 0 -2.183958 7.277350 8.050470 18 6 0 -0.864673 7.031825 7.769173 19 6 0 2.980414 4.692537 11.260192 20 6 0 0.122898 6.437262 8.679397 21 6 0 -0.115374 6.360385 10.059264 22 6 0 0.815468 5.786756 10.908718 23 6 0 2.015186 5.282241 10.387340 24 6 0 2.268715 5.360275 9.011657 25 6 0 1.328093 5.933267 8.170918 26 6 0 0.068881 9.646684 2.734784 27 6 0 1.185281 9.289558 1.978183 28 6 0 1.299771 9.720089 0.665688 29 6 0 0.335904 10.505873 0.054368 30 6 0 -0.782585 10.869134 0.796869 31 6 0 -0.895173 10.438611 2.108432 32 1 0 3.999940 11.861960 6.080462 33 1 0 0.813898 12.605651 3.508071 34 1 0 0.898239 7.980067 5.329393 35 1 0 -2.211524 8.977197 4.142403 36 1 0 -2.733955 7.069984 8.957258 37 1 0 -1.029267 6.767077 10.479601 38 1 0 0.623749 5.734247 11.974965 39 1 0 3.197120 4.969658 8.608943 40 1 0 1.518965 5.987392 7.104991 41 1 0 1.958261 8.675602 2.423280 42 1 0 0.459445 10.823628 -0.974779 43 1 0 -1.569421 11.481990 0.371143 44 1 0 -0.941493 11.084450 4.839071 45 1 0 -0.251447 10.109601 6.148625 46 1 0 -0.485083 6.498890 3.638103 47 1 0 -2.260440 6.516993 3.635713 48 1 0 -1.365583 7.427192 2.407768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441304 3.879324 5.595376 2.844137 0.000000 6 N 5.930889 5.179776 6.186004 3.081555 1.348539 7 N 7.626722 5.320056 5.638807 4.495302 2.190268 8 N 2.553705 5.260900 7.402023 2.757637 4.374982 9 N 9.342829 12.683482 13.136327 9.004440 10.161496 10 C 7.211356 5.838232 6.160413 4.060326 2.081009 11 C 6.590728 4.012938 5.245922 3.808220 1.344537 12 C 4.083917 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882088 4.878844 1.402528 2.494999 14 C 2.845484 3.002811 5.874926 2.437432 3.842868 15 C 3.712555 3.806259 5.595065 2.957218 5.049701 16 C 1.734644 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333735 9.519743 4.973229 5.919591 18 C 2.540648 6.346716 8.770317 4.068561 5.337433 19 C 8.183197 11.567646 12.237236 7.970465 9.162648 20 C 3.979691 7.629875 9.467411 4.744954 6.048057 21 C 4.695275 8.721841 10.824954 6.069147 7.046563 22 C 6.069271 9.946349 11.620305 6.955156 7.955160 23 C 6.759253 10.210655 11.199100 6.757364 7.996144 24 C 6.292593 9.301359 9.893372 5.599372 7.131741 25 C 4.977814 7.982403 8.956733 4.461390 6.108632 26 C 5.260832 2.372492 3.623977 2.357390 3.010433 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588152 4.075574 1.343024 4.033113 4.670857 29 C 7.835309 3.614989 2.350868 4.945754 5.143242 30 C 6.922373 2.342254 3.607692 4.795954 4.705002 31 C 5.602069 1.352690 4.066142 3.684555 3.675212 32 H 7.998596 6.913353 6.802466 4.783939 3.123112 33 H 6.772233 3.405405 5.056444 4.298927 2.134920 34 H 4.097112 4.775388 5.736799 0.977293 3.239774 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447740 7.244363 10.599566 6.036984 6.843330 37 H 4.419136 8.734500 11.356814 6.573353 7.301493 38 H 6.765953 10.809626 12.669873 7.977472 8.806285 39 H 7.118198 9.739988 9.730048 5.786184 7.456114 40 H 4.921980 7.361038 7.945255 3.610299 5.606791 41 H 6.555323 4.510779 2.588762 2.249296 3.771406 42 H 8.869008 4.502745 2.595523 5.990102 6.112198 43 H 7.364055 2.554662 4.507654 5.765366 5.435045 44 H 4.146938 2.310669 6.149663 3.359328 2.072148 45 H 3.494178 3.840468 6.765642 2.719343 2.043445 46 H 4.204451 4.648767 5.471441 2.622217 5.176639 47 H 3.462242 4.386563 6.570011 3.939971 5.954553 48 H 4.608826 3.468108 4.877590 3.358016 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430445 0.000000 9 N 9.176006 11.265197 7.627345 0.000000 10 C 1.320821 1.357194 5.735714 9.952225 0.000000 11 C 2.201448 1.321481 5.662892 11.335475 2.085588 12 C 2.431634 3.599816 3.369517 10.035495 3.470106 13 C 3.293715 4.408997 2.965451 10.001893 4.286421 14 C 4.606333 5.891128 2.475606 10.044319 5.723872 15 C 5.734077 6.925272 3.169194 10.357338 6.776707 16 C 4.710670 6.426785 1.304369 8.888139 5.981741 17 C 6.028741 8.035900 2.305422 7.756031 7.344521 18 C 5.241280 7.365350 1.377538 6.858448 6.547151 19 C 8.243396 10.390246 6.482229 1.162473 9.104495 20 C 5.629723 7.866686 2.461138 5.389761 6.853447 21 C 6.546848 8.798542 3.730686 4.829849 7.727143 22 C 7.270016 9.520762 4.875021 3.508328 8.343035 23 C 7.189884 9.401022 5.085714 2.591209 8.169782 24 C 6.363029 8.532357 4.248310 3.508925 7.344412 25 C 5.530371 7.726369 2.867734 4.831033 6.645080 26 C 4.018417 4.363597 4.421631 11.335526 4.647805 27 C 4.390753 4.473066 5.177744 11.501341 4.770327 28 C 5.474862 5.047113 6.527006 12.814545 5.615797 29 C 6.166524 5.501610 7.202098 13.905515 6.288488 30 C 5.908071 5.408620 6.683597 13.778473 6.195513 31 C 4.902788 4.859093 5.358745 12.559741 5.424616 32 H 2.100200 2.150279 6.356485 9.657247 1.081898 33 H 3.230222 2.148906 6.155656 12.278855 3.145697 34 H 3.253207 5.037137 1.906145 8.155997 4.393942 35 H 5.082950 6.123601 3.320578 10.941044 6.138346 36 H 6.898643 8.925599 3.349417 7.712830 8.198730 37 H 6.918988 9.124551 4.072014 5.633688 8.123679 38 H 8.103350 10.334994 5.833622 3.490891 9.145146 39 H 6.619372 8.676126 4.888207 3.492345 7.480105 40 H 5.114949 7.205194 2.520744 5.645390 6.206243 41 H 4.182235 4.544549 4.920421 10.692762 4.576312 42 H 7.113802 6.226981 8.275438 14.906970 7.113144 43 H 6.704937 6.078248 7.445183 14.691916 6.964371 44 H 3.259528 3.955646 4.080147 10.965272 4.116266 45 H 2.520534 4.186045 2.760348 9.209030 3.749201 46 H 5.634722 6.959098 2.985591 9.629327 6.662572 47 H 6.634063 7.914752 3.468622 10.539986 7.738553 48 H 6.076985 6.932218 4.175830 11.318490 6.976721 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379719 1.552343 0.000000 14 C 4.787472 2.541662 1.563891 0.000000 15 C 5.883101 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965560 2.519009 1.503241 2.479220 17 C 7.206913 4.782682 4.811651 3.912250 4.669288 18 C 6.669243 4.379708 4.263927 3.667474 4.342975 19 C 10.374131 8.959122 8.918853 8.913629 9.256475 20 C 7.385882 5.359528 5.276055 4.929758 5.473957 21 C 8.379137 6.405331 6.522885 6.142226 6.763213 22 C 9.258562 7.483807 7.588479 7.339787 7.878755 23 C 9.256358 7.670945 7.620080 7.537317 7.927657 24 C 8.367413 6.824734 6.587917 6.593403 6.867904 25 C 7.389808 5.626432 5.332752 5.231840 5.558178 26 C 3.299679 2.514486 1.523586 2.534743 2.994860 27 C 3.723700 3.582587 2.532686 3.619728 3.661340 28 C 4.385128 4.722756 3.806953 4.766763 4.653963 29 C 4.687404 5.081902 4.350867 5.121835 5.093163 30 C 4.351844 4.392866 3.848358 4.420316 4.634278 31 C 3.660862 3.108402 2.562017 3.123680 3.613682 32 H 3.130574 4.456891 5.211567 6.628144 7.627442 33 H 1.081163 2.855968 3.585261 4.860601 5.904208 34 H 4.396469 2.661602 1.921875 2.470295 3.062317 35 H 4.899379 2.735876 2.167493 1.093495 2.153895 36 H 8.125445 5.740517 5.870937 4.948540 5.668881 37 H 8.624949 6.561778 6.816866 6.309134 7.040352 38 H 10.098269 8.346824 8.551340 8.271065 8.857046 39 H 8.614502 7.279926 6.928141 7.069159 7.210625 40 H 6.836658 5.136326 4.614083 4.607218 4.787249 41 H 4.017978 3.823910 2.724596 3.859940 3.813282 42 H 5.519589 6.129900 5.434732 6.172667 6.057266 43 H 4.997294 5.073673 4.697669 5.095514 5.347457 44 H 2.719165 1.091206 2.188448 2.810280 4.221222 45 H 3.299677 1.091393 2.176355 2.732480 4.175699 46 H 6.068395 4.220114 2.782950 2.168384 1.092501 47 H 6.834459 4.707090 3.511156 2.170166 1.092915 48 H 5.862929 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607141 5.695979 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719465 3.025742 2.501359 3.715891 1.402396 22 C 5.975356 4.403181 3.772242 2.451090 2.423362 23 C 6.322722 5.203290 4.267251 1.428736 2.798552 24 C 5.541119 4.942201 3.762441 2.451183 2.423804 25 C 4.158039 3.762389 2.485247 3.716610 1.401805 26 C 3.860726 6.240636 5.749268 10.281205 6.755866 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545678 12.898016 9.538873 30 C 5.869154 8.214590 7.958938 12.719735 9.088214 31 C 4.527861 6.852909 6.606899 11.480081 7.760467 32 H 6.767805 7.946079 7.060199 8.903351 7.156345 33 H 5.721307 7.616516 7.214023 11.287451 8.078931 34 H 2.423585 4.171092 3.155875 7.093496 3.768810 35 H 2.118874 4.261834 4.330351 9.796808 5.699571 36 H 3.489545 1.080631 2.215225 6.603770 2.939244 37 H 4.825947 2.737584 2.728297 4.581547 2.162636 38 H 6.862967 5.066167 4.646267 2.673935 3.406736 39 H 6.183321 5.881610 4.632052 2.674487 3.407296 40 H 3.779751 4.033554 2.685834 4.591098 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893310 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776600 8.662071 13.615031 9.866119 44 H 3.376878 5.133304 5.001517 9.872624 6.121879 45 H 2.554098 3.920874 3.531986 8.118967 4.475602 46 H 2.763860 4.791780 4.182564 8.565560 5.078197 47 H 2.689353 4.480410 4.393029 9.430158 5.579015 48 H 3.434340 5.703708 5.399249 10.233838 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410075 1.385616 0.000000 26 C 8.030050 9.070261 9.022088 7.912756 6.702733 27 C 8.693424 9.600044 9.352073 8.129136 7.045215 28 C 10.076185 10.982956 10.710595 9.465835 8.406504 29 C 10.839126 11.845546 11.699429 10.509328 9.368647 30 C 10.323078 11.429516 11.446311 10.350879 9.121093 31 C 8.969713 10.100054 10.178343 9.135328 7.873676 32 H 7.939395 8.388148 8.110558 7.339002 6.830679 33 H 9.098628 10.063146 10.119277 9.214197 8.156424 34 H 5.101221 5.995526 5.840263 4.722350 3.528234 35 H 6.800793 8.069982 8.397441 7.540842 6.166306 36 H 2.928296 4.248915 5.272144 5.287038 4.290768 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142610 1.084234 41 H 8.244297 9.036264 8.657043 7.382039 6.399442 42 H 11.916419 12.911791 12.736760 11.526083 10.407399 43 H 11.054626 12.213266 12.313021 11.263444 10.001020 44 H 7.088701 8.245793 8.555167 7.777024 6.541171 45 H 5.419246 6.517958 6.812322 6.091327 4.901671 46 H 6.433286 7.420270 7.299574 6.144504 4.914666 47 H 6.774056 7.930388 8.086412 7.124045 5.812606 48 H 7.826014 8.928279 8.927709 7.816113 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617315 5.600736 6.418590 7.181778 7.195457 33 H 3.147778 3.670824 4.079422 4.070087 3.593726 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294824 8.306287 9.593964 10.024511 9.210501 37 H 8.335481 9.140090 10.509880 11.159201 10.518699 38 H 10.049676 10.625028 12.010150 12.843361 12.381223 39 H 8.134261 8.165538 9.447848 10.583808 10.567420 40 H 5.881485 6.107357 7.446186 8.457398 8.301863 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321366 3.651477 4.732556 5.438115 5.221126 47 H 4.004045 4.723083 5.635244 5.956358 5.402242 48 H 2.662850 3.187453 3.923816 4.232236 3.844716 31 32 33 34 35 31 C 0.000000 32 H 6.462590 0.000000 33 H 3.094507 4.161867 0.000000 34 H 4.431180 5.025311 4.971957 0.000000 35 H 2.829408 7.117599 4.766679 3.474742 0.000000 36 H 7.850808 8.751248 8.539585 5.213683 5.205115 37 H 9.141916 8.402570 9.278386 5.631276 6.814869 38 H 11.035699 9.148371 10.905992 7.020163 8.938934 39 H 9.429367 7.385226 9.487204 5.010276 8.078600 40 H 7.113861 6.458749 7.565468 2.740219 5.624269 41 H 3.368889 5.262728 4.234575 3.170632 4.520337 42 H 3.389604 7.961763 4.837064 6.929716 6.060440 43 H 2.135748 7.984891 4.096723 6.552637 4.572601 44 H 2.806358 5.153963 2.677127 3.641734 2.557116 45 H 4.104363 4.598881 3.786523 2.554963 3.024759 46 H 4.246113 7.405610 6.244741 2.639682 3.062175 47 H 4.424436 8.587073 6.821994 3.871226 2.512316 48 H 3.062602 7.870494 5.725141 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305482 0.000000 38 H 4.707965 2.456687 0.000000 39 H 6.301615 4.959074 4.305455 0.000000 40 H 4.763426 4.299928 4.958039 2.472622 0.000000 41 H 8.202913 8.801824 10.083015 7.316503 5.416444 42 H 11.087516 12.242332 13.914908 11.559047 9.475993 43 H 9.723338 11.167054 13.133744 11.532204 9.223526 44 H 6.023979 7.103732 9.055145 8.290400 6.096577 45 H 4.826026 5.525832 7.338660 6.660690 4.587112 46 H 5.803187 6.868344 8.444966 6.372316 4.036972 47 H 5.371113 6.958242 8.858576 7.544019 5.157544 48 H 6.700438 8.105760 9.917398 8.081603 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985942 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490530 6.393291 6.056410 4.762142 4.403923 47 H 4.891526 6.870336 5.982150 4.904014 4.822615 48 H 3.550592 5.129144 4.542111 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9613910437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000036 -0.000000 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2413 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 71. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 3 cycles NFock= 3 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 -0.000000138 0.000000601 0.000000209 2 9 0.000000306 0.000001061 0.000000635 3 9 -0.000000338 0.000000506 -0.000000020 4 8 -0.000000106 0.000000029 -0.000000124 5 7 0.000000659 -0.000000205 0.000000526 6 7 0.000000574 -0.000000498 0.000000122 7 7 0.000000995 -0.000000334 0.000000542 8 7 -0.000000153 -0.000000068 0.000000089 9 7 -0.000000384 -0.000002051 -0.000001050 10 6 0.000000791 -0.000000732 0.000000390 11 6 0.000000748 -0.000000143 0.000000592 12 6 0.000000506 0.000000242 0.000000404 13 6 0.000000072 0.000000319 0.000000201 14 6 -0.000000134 0.000000646 0.000000075 15 6 -0.000000531 0.000000764 -0.000000100 16 6 -0.000000112 0.000000373 0.000000054 17 6 0.000000065 0.000000098 -0.000000041 18 6 -0.000000127 -0.000000108 -0.000000198 19 6 -0.000000462 -0.000001687 -0.000001004 20 6 -0.000000255 -0.000000514 -0.000000349 21 6 -0.000000113 -0.000000708 -0.000000484 22 6 -0.000000173 -0.000001086 -0.000000513 23 6 -0.000000305 -0.000001317 -0.000000726 24 6 -0.000000454 -0.000001130 -0.000000834 25 6 -0.000000433 -0.000000734 -0.000000516 26 6 -0.000000006 0.000000566 0.000000249 27 6 -0.000000072 0.000000406 0.000000001 28 6 -0.000000137 0.000000637 0.000000114 29 6 -0.000000040 0.000000991 0.000000392 30 6 0.000000170 0.000001117 0.000000506 31 6 0.000000097 0.000000961 0.000000418 32 1 0.000000887 -0.000001005 0.000000252 33 1 0.000000792 0.000000256 0.000000666 34 1 -0.000000170 -0.000000142 -0.000000116 35 1 -0.000000029 0.000000875 0.000000317 36 1 -0.000000005 0.000000125 0.000000002 37 1 0.000000062 -0.000000569 -0.000000189 38 1 -0.000000063 -0.000001250 -0.000000519 39 1 -0.000000581 -0.000001281 -0.000000902 40 1 -0.000000476 -0.000000599 -0.000000560 41 1 -0.000000246 0.000000147 -0.000000120 42 1 -0.000000036 0.000001137 0.000000414 43 1 0.000000256 0.000001387 0.000000730 44 1 0.000000533 0.000000416 0.000000564 45 1 0.000000446 0.000000017 0.000000347 46 1 -0.000000655 0.000000528 -0.000000284 47 1 -0.000000673 0.000000970 -0.000000115 48 1 -0.000000555 0.000000988 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000031 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= -1.77D-11 DEPred=-6.95D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.34244514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 -0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 -0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 0.00000 0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91395 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 -0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 -0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 -0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 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-0.00000 -0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.895306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976542 6.695300 2 9 0 -1.994933 10.815063 2.800229 3 9 0 2.386828 9.360415 -0.036204 4 8 0 1.081050 8.426427 4.479425 5 7 0 1.111857 11.203952 5.090592 6 7 0 2.122270 10.931480 5.941111 7 7 0 2.691558 12.622692 4.553009 8 7 0 -0.489685 7.380873 6.490436 9 7 0 3.765481 4.212475 11.970509 10 6 0 3.042660 11.807029 5.579361 11 6 0 1.468294 12.209229 4.271965 12 6 0 -0.110367 10.433905 5.116128 13 6 0 -0.055273 9.193677 4.184158 14 6 0 -1.352874 8.342775 4.378973 15 6 0 -1.366032 7.118858 3.456104 16 6 0 -1.475981 7.894146 5.808417 17 6 0 -2.183960 7.277339 8.050463 18 6 0 -0.864674 7.031819 7.769168 19 6 0 2.980416 4.692549 11.260195 20 6 0 0.122898 6.437261 8.679394 21 6 0 -0.115360 6.360418 10.059265 22 6 0 0.815482 5.786793 10.908721 23 6 0 2.015187 5.282249 10.387341 24 6 0 2.268703 5.360250 9.011654 25 6 0 1.328080 5.933238 8.170913 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289562 1.978183 28 6 0 1.299774 9.720097 0.665690 29 6 0 0.335907 10.505883 0.054372 30 6 0 -0.782583 10.869142 0.796873 31 6 0 -0.895171 10.438615 2.108434 32 1 0 3.999941 11.861951 6.080461 33 1 0 0.813886 12.605660 3.508091 34 1 0 0.898239 7.980061 5.329389 35 1 0 -2.211524 8.977191 4.142399 36 1 0 -2.733957 7.069969 8.957250 37 1 0 -1.029242 6.767134 10.479602 38 1 0 0.623775 5.734311 11.974972 39 1 0 3.197098 4.969611 8.608938 40 1 0 1.518941 5.987339 7.104982 41 1 0 1.958262 8.675604 2.423278 42 1 0 0.459449 10.823642 -0.974774 43 1 0 -1.569418 11.482000 0.371149 44 1 0 -0.941495 11.084443 4.839076 45 1 0 -0.251448 10.109590 6.148628 46 1 0 -0.485082 6.498887 3.638095 47 1 0 -2.260439 6.516990 3.635702 48 1 0 -1.365580 7.427192 2.407761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916178 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441306 3.879322 5.595375 2.844138 0.000000 6 N 5.930894 5.179773 6.185995 3.081551 1.348539 7 N 7.626724 5.320052 5.638811 4.495308 2.190268 8 N 2.553706 5.260899 7.402023 2.757636 4.374978 9 N 9.342828 12.683476 13.136329 9.004437 10.161482 10 C 7.211361 5.838229 6.160407 4.060326 2.081009 11 C 6.590728 4.012935 5.245929 3.808227 1.344537 12 C 4.083919 3.010026 5.825367 2.419677 1.444803 13 C 4.031222 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712554 3.806261 5.595066 2.957217 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919589 18 C 2.540648 6.346714 8.770317 4.068560 5.337428 19 C 8.183196 11.567640 12.237237 7.970463 9.162635 20 C 3.979690 7.629872 9.467411 4.744952 6.048048 21 C 4.695276 8.721827 10.824945 6.069135 7.046531 22 C 6.069271 9.946335 11.620297 6.955145 7.955129 23 C 6.759252 10.210650 11.199101 6.757362 7.996132 24 C 6.292591 9.301364 9.893382 5.599380 7.131751 25 C 4.977813 7.982410 8.956744 4.461400 6.108646 26 C 5.260832 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654774 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922374 2.342254 3.607692 4.795954 4.704999 31 C 5.602070 1.352690 4.066142 3.684556 3.675210 32 H 7.998601 6.913349 6.802456 4.783938 3.123112 33 H 6.772231 3.405402 5.056460 4.298937 2.134920 34 H 4.097113 4.775388 5.736800 0.977293 3.239774 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244363 10.599567 6.036984 6.843329 37 H 4.419137 8.734476 11.356797 6.573333 7.301445 38 H 6.765954 10.809606 12.669860 7.977457 8.806242 39 H 7.118196 9.740000 9.730066 5.786200 7.456139 40 H 4.921977 7.361055 7.945276 3.610325 5.606829 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595522 5.990102 6.112196 43 H 7.364056 2.554662 4.507654 5.765366 5.435042 44 H 4.146938 2.310669 6.149664 3.359328 2.072148 45 H 3.494181 3.840469 6.765642 2.719343 2.043445 46 H 4.204449 4.648769 5.471443 2.622216 5.176640 47 H 3.462241 4.386564 6.570012 3.939970 5.954553 48 H 4.608825 3.468110 4.877589 3.358014 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441945 6.430443 0.000000 9 N 9.175991 11.265183 7.627344 0.000000 10 C 1.320821 1.357194 5.735711 9.952210 0.000000 11 C 2.201448 1.321481 5.662890 11.335462 2.085588 12 C 2.431634 3.599816 3.369512 10.035483 3.470106 13 C 3.293711 4.409000 2.965449 10.001889 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723872 15 C 5.734074 6.925275 3.169196 10.357344 6.776706 16 C 4.710670 6.426786 1.304369 8.888138 5.981742 17 C 6.028742 8.035898 2.305422 7.756029 7.344522 18 C 5.241277 7.365346 1.377538 6.858447 6.547148 19 C 8.243381 10.390234 6.482229 1.162473 9.104481 20 C 5.629715 7.866678 2.461138 5.389760 6.853439 21 C 6.546815 8.798507 3.730682 4.829849 7.727109 22 C 7.269983 9.520728 4.875018 3.508328 8.343001 23 C 7.189871 9.401012 5.085713 2.591209 8.169770 24 C 6.363040 8.532373 4.248313 3.508925 7.344427 25 C 5.530387 7.726389 2.867738 4.831033 6.645100 26 C 4.018411 4.363598 4.421631 11.335523 4.647802 27 C 4.390745 4.473070 5.177744 11.501339 4.770323 28 C 5.474853 5.047115 6.527006 12.814544 5.615791 29 C 6.166516 5.501610 7.202098 13.905513 6.288482 30 C 5.908065 5.408618 6.683597 13.778470 6.195507 31 C 4.902783 4.859091 5.358745 12.559737 5.424611 32 H 2.100201 2.150279 6.356483 9.657231 1.081898 33 H 3.230222 2.148906 6.155655 12.278843 3.145697 34 H 3.253203 5.037141 1.906145 8.155994 4.393941 35 H 5.082949 6.123601 3.320578 10.941043 6.138346 36 H 6.898645 8.925598 3.349417 7.712827 8.198731 37 H 6.918938 9.124496 4.072008 5.633689 8.123626 38 H 8.103304 10.334944 5.833618 3.490891 9.145095 39 H 6.619399 8.676162 4.888211 3.492344 7.480139 40 H 5.114991 7.205241 2.520750 5.645390 6.206290 41 H 4.182227 4.544556 4.920421 10.692762 4.576309 42 H 7.113794 6.226980 8.275438 14.906969 7.113137 43 H 6.704931 6.078244 7.445182 14.691912 6.964365 44 H 3.259530 3.955644 4.080141 10.965259 4.116266 45 H 2.520536 4.186044 2.760342 9.209017 3.749202 46 H 5.634718 6.959102 2.985593 9.629334 6.662571 47 H 6.634061 7.914754 3.468626 10.539995 7.738552 48 H 6.076980 6.932220 4.175832 11.318495 6.976718 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379722 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965559 2.519009 1.503241 2.479221 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669238 4.379702 4.263924 3.667474 4.342978 19 C 10.374119 8.959111 8.918848 8.913628 9.256480 20 C 7.385874 5.359519 5.276051 4.929758 5.473961 21 C 8.379104 6.405304 6.522871 6.142222 6.763220 22 C 9.258530 7.483782 7.588466 7.339784 7.878763 23 C 9.256347 7.670934 7.620075 7.537317 7.927662 24 C 8.367426 6.824740 6.587924 6.593406 6.867906 25 C 7.389825 5.626442 5.332761 5.231844 5.558179 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619728 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081901 4.350867 5.121835 5.093164 30 C 4.351844 4.392866 3.848359 4.420317 4.634280 31 C 3.660862 3.108402 2.562017 3.123681 3.613684 32 H 3.130574 4.456891 5.211565 6.628143 7.627440 33 H 1.081163 2.855967 3.585266 4.860604 5.904214 34 H 4.396473 2.661601 1.921875 2.470296 3.062318 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125442 5.740515 5.870936 4.948540 5.668882 37 H 8.624897 6.561737 6.816842 6.309125 7.040360 38 H 10.098222 8.346790 8.551322 8.271060 8.857055 39 H 8.614532 7.279942 6.928155 7.069164 7.210625 40 H 6.836700 5.136354 4.614105 4.607225 4.787245 41 H 4.017987 3.823911 2.724596 3.859940 3.813282 42 H 5.519592 6.129900 5.434732 6.172667 6.057267 43 H 4.997292 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810279 4.221221 45 H 3.299676 1.091393 2.176355 2.732480 4.175699 46 H 6.068400 4.220114 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607139 5.695978 0.000000 20 C 3.594640 2.534340 1.468778 4.227287 0.000000 21 C 4.719462 3.025745 2.501358 3.715891 1.402396 22 C 5.975353 4.403183 3.772242 2.451090 2.423361 23 C 6.322721 5.203289 4.267250 1.428736 2.798552 24 C 5.541120 4.942198 3.762441 2.451183 2.423804 25 C 4.158041 3.762385 2.485246 3.716610 1.401804 26 C 3.860726 6.240636 5.749266 10.281202 6.755864 27 C 4.868285 7.230036 6.544863 10.512411 7.360062 28 C 6.122626 8.522813 7.897536 11.846702 8.739652 29 C 6.573671 8.983914 8.545677 12.898014 9.538872 30 C 5.869154 8.214589 7.958937 12.719731 9.088212 31 C 4.527862 6.852908 6.606897 11.480077 7.760465 32 H 6.767806 7.946081 7.060197 8.903336 7.156338 33 H 5.721307 7.616511 7.214017 11.287440 8.078923 34 H 2.423585 4.171092 3.155874 7.093494 3.768808 35 H 2.118874 4.261834 4.330350 9.796807 5.699570 36 H 3.489545 1.080631 2.215224 6.603767 2.939243 37 H 4.825941 2.737590 2.728296 4.581548 2.162636 38 H 6.862964 5.066170 4.646267 2.673935 3.406736 39 H 6.183323 5.881605 4.632052 2.674487 3.407296 40 H 3.779755 4.033548 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264944 9.746827 6.893310 42 H 7.638031 10.050810 9.622252 13.915461 10.609268 43 H 6.515006 8.776599 8.662070 13.615027 9.866117 44 H 3.376876 5.133300 5.001510 9.872612 6.121869 45 H 2.554098 3.920871 3.531979 8.118953 4.475591 46 H 2.763860 4.791781 4.182567 8.565567 5.078202 47 H 2.689353 4.480413 4.393034 9.430166 5.579022 48 H 3.434340 5.703709 5.399251 10.233843 6.521420 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401025 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030038 9.070249 9.022086 7.912763 6.702742 27 C 8.693413 9.600034 9.352072 8.129145 7.045225 28 C 10.076175 10.982947 10.710594 9.465844 8.406514 29 C 10.839115 11.845536 11.699427 10.509336 9.368657 30 C 10.323065 11.429504 11.446308 10.350887 9.121102 31 C 8.969699 10.100041 10.178339 9.135334 7.873685 32 H 7.939361 8.388112 8.110545 7.339018 6.830700 33 H 9.098595 10.063116 10.119267 9.214210 8.156441 34 H 5.101210 5.995517 5.840260 4.722357 3.528243 35 H 6.800787 8.069977 8.397440 7.540845 6.166309 36 H 2.928301 4.248917 5.272141 5.287032 4.290761 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244288 9.036256 8.657043 7.382048 6.399453 42 H 11.916408 12.911780 12.736759 11.526092 10.407409 43 H 11.054613 12.213253 12.313018 11.263450 10.001028 44 H 7.088673 8.245767 8.555155 7.777028 6.541179 45 H 5.419216 6.517930 6.812309 6.091331 4.901680 46 H 6.433295 7.420279 7.299580 6.144506 4.914666 47 H 6.774071 7.930403 8.086420 7.124046 5.812604 48 H 7.826019 8.928285 8.927714 7.816116 6.534648 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418581 7.181769 7.195449 33 H 3.147787 3.670839 4.079437 4.070098 3.593731 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996861 5.053540 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335460 9.140071 10.509861 11.159181 10.518677 38 H 10.049659 10.625013 12.010135 12.843344 12.381205 39 H 8.134276 8.165555 9.447865 10.583824 10.567435 40 H 5.881506 6.107378 7.446207 8.457418 8.301882 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985968 4.051050 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321367 3.651478 4.732558 5.438117 5.221128 47 H 4.004045 4.723083 5.635245 5.956359 5.402244 48 H 2.662850 3.187452 3.923816 4.232238 3.844719 31 32 33 34 35 31 C 0.000000 32 H 6.462585 0.000000 33 H 3.094511 4.161867 0.000000 34 H 4.431180 5.025309 4.971963 0.000000 35 H 2.829409 7.117599 4.766680 3.474743 0.000000 36 H 7.850808 8.751251 8.539579 5.213683 5.205116 37 H 9.141893 8.402517 9.278334 5.631258 6.814858 38 H 11.035681 9.148319 10.905947 7.020149 8.938926 39 H 9.429381 7.385263 9.487233 5.010290 8.078605 40 H 7.113880 6.458797 7.565507 2.740245 5.624276 41 H 3.368889 5.262722 4.234591 3.170633 4.520337 42 H 3.389604 7.961753 4.837074 6.929716 6.060440 43 H 2.135748 7.984883 4.096724 6.552637 4.572602 44 H 2.806357 5.153964 2.677123 3.641733 2.557115 45 H 4.104363 4.598883 3.786521 2.554961 3.024761 46 H 4.246115 7.405608 6.244750 2.639683 3.062176 47 H 4.424437 8.587072 6.821998 3.871227 2.512315 48 H 3.062604 7.870490 5.725148 3.737171 2.475296 36 37 38 39 40 36 H 0.000000 37 H 2.305498 0.000000 38 H 4.707971 2.456689 0.000000 39 H 6.301606 4.959075 4.305455 0.000000 40 H 4.763416 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801806 10.083002 7.316522 5.416467 42 H 11.087516 12.242312 13.914892 11.559063 9.476012 43 H 9.723338 11.167031 13.133725 11.532218 9.223544 44 H 6.023976 7.103689 9.055109 8.290415 6.096601 45 H 4.826024 5.525787 7.338622 6.660705 4.587139 46 H 5.803188 6.868354 8.444978 6.372316 4.036966 47 H 5.371116 6.958261 8.858595 7.544015 5.157533 48 H 6.700439 8.105765 9.917405 8.081605 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529316 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393294 6.056413 4.762141 4.403923 47 H 4.891525 6.870337 5.982152 4.904013 4.822615 48 H 3.550590 5.129146 4.542114 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615744688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000031 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2204 1154. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 0.000000165 0.000000554 0.000000194 2 9 0.000000344 0.000001041 0.000000621 3 9 -0.000000273 0.000000489 -0.000000070 4 8 -0.000000134 -0.000000021 -0.000000057 5 7 0.000000567 -0.000000062 0.000000329 6 7 0.000000678 -0.000000535 0.000000418 7 7 0.000000861 -0.000000509 0.000000521 8 7 -0.000000260 0.000000150 -0.000000464 9 7 -0.000000524 -0.000001991 -0.000001175 10 6 0.000000850 -0.000000618 0.000000288 11 6 0.000000846 0.000000016 0.000000533 12 6 0.000000383 0.000000110 0.000000382 13 6 -0.000000003 0.000000319 0.000000096 14 6 -0.000000176 0.000000570 0.000000224 15 6 -0.000000537 0.000000810 -0.000000098 16 6 -0.000000125 0.000000410 0.000000036 17 6 -0.000000259 0.000000206 0.000000061 18 6 -0.000000166 -0.000000154 -0.000000092 19 6 -0.000000306 -0.000001742 -0.000000864 20 6 -0.000000166 -0.000000557 -0.000000361 21 6 -0.000000084 -0.000000768 -0.000000174 22 6 -0.000000140 -0.000001144 -0.000000575 23 6 -0.000000384 -0.000001291 -0.000000777 24 6 -0.000000428 -0.000001105 -0.000000679 25 6 -0.000000267 -0.000000760 -0.000000617 26 6 0.000000049 0.000000569 0.000000182 27 6 -0.000000234 0.000000453 0.000000144 28 6 -0.000000151 0.000000617 0.000000163 29 6 -0.000000008 0.000000991 0.000000311 30 6 0.000000087 0.000001134 0.000000584 31 6 0.000000221 0.000000847 0.000000538 32 1 0.000000857 -0.000001017 0.000000275 33 1 0.000000845 0.000000215 0.000000730 34 1 -0.000000108 -0.000000101 -0.000000175 35 1 0.000000025 0.000000838 0.000000331 36 1 -0.000000059 0.000000097 0.000000070 37 1 -0.000000001 -0.000000602 -0.000000197 38 1 -0.000000094 -0.000001283 -0.000000562 39 1 -0.000000572 -0.000001249 -0.000000923 40 1 -0.000000459 -0.000000560 -0.000000597 41 1 -0.000000252 0.000000167 -0.000000132 42 1 -0.000000037 0.000001147 0.000000387 43 1 0.000000239 0.000001402 0.000000700 44 1 0.000000603 0.000000433 0.000000614 45 1 0.000000467 0.000000037 0.000000333 46 1 -0.000000680 0.000000535 -0.000000304 47 1 -0.000000645 0.000000965 -0.000000135 48 1 -0.000000553 0.000000950 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000051 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 4.14D-11 DEPred=-5.90D-12 R=-7.02D+00 Trust test=-7.02D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.02920068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 0.00000 0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84071 -0.00000 0.00000 -0.00000 -0.00000 2.84071 R25 2.06641 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 -0.00000 0.00000 -0.00000 -0.00000 2.11181 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 -0.00000 0.00000 -0.00000 -0.00000 1.78794 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A9 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A11 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A12 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20910 0.00000 0.00000 -0.00000 -0.00000 2.20910 A15 1.96620 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A17 1.85923 -0.00000 0.00000 -0.00000 -0.00000 1.85923 A18 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89536 -0.00000 0.00000 -0.00000 -0.00000 1.89536 A21 1.91710 -0.00000 0.00000 -0.00000 -0.00000 1.91710 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87224 0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 0.00000 0.00000 0.00000 0.00000 1.90759 A25 1.91395 -0.00000 0.00000 0.00000 0.00000 1.91396 A26 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A27 1.94609 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A28 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.89080 -0.00000 0.00000 -0.00000 -0.00000 1.89080 A33 1.92397 0.00000 0.00000 -0.00000 -0.00000 1.92397 A34 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A35 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A38 1.88955 -0.00000 0.00000 -0.00000 -0.00000 1.88955 A39 1.98254 -0.00000 0.00000 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A77 2.11985 0.00000 0.00000 -0.00000 -0.00000 2.11985 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11946 -0.00000 0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 0.00000 0.00000 0.00000 2.08112 A81 2.08273 -0.00000 0.00000 -0.00000 -0.00000 2.08273 A82 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00669 D4 -3.11302 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D5 1.27931 0.00000 0.00000 0.00000 0.00000 1.27932 D6 -0.82539 -0.00000 0.00000 0.00000 0.00000 -0.82539 D7 -2.92467 0.00000 0.00000 0.00000 0.00000 -2.92467 D8 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D9 3.11114 -0.00000 0.00000 -0.00000 -0.00000 3.11114 D10 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00334 D11 -3.13413 -0.00000 0.00000 0.00000 0.00000 -3.13413 D12 -3.10847 0.00000 0.00000 0.00000 0.00000 -3.10847 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04393 D14 -1.56101 -0.00000 0.00000 -0.00001 -0.00001 -1.56103 D15 2.57660 -0.00000 0.00000 -0.00002 -0.00002 2.57658 D16 0.53645 -0.00000 0.00000 -0.00002 -0.00002 0.53644 D17 1.54052 -0.00000 0.00000 -0.00002 -0.00002 1.54050 D18 -0.60505 -0.00000 0.00000 -0.00002 -0.00002 -0.60507 D19 -2.64520 -0.00000 0.00000 -0.00002 -0.00002 -2.64522 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D25 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D30 0.92729 -0.00000 0.00000 -0.00001 -0.00001 0.92729 D31 3.04347 0.00000 0.00000 -0.00000 -0.00000 3.04347 D32 -1.12613 -0.00000 0.00000 -0.00000 -0.00000 -1.12614 D33 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05566 D34 -1.11134 0.00000 0.00000 -0.00000 -0.00000 -1.11134 D35 1.00224 -0.00000 0.00000 -0.00000 -0.00000 1.00224 D36 -1.13918 -0.00000 0.00000 -0.00000 -0.00000 -1.13918 D37 0.97700 0.00000 0.00000 -0.00000 -0.00000 0.97700 D38 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D39 -1.05418 0.00000 0.00000 -0.00000 -0.00000 -1.05419 D40 1.07412 -0.00000 0.00000 -0.00000 -0.00000 1.07412 D41 3.13849 0.00000 0.00000 -0.00000 -0.00000 3.13849 D42 3.11861 -0.00000 0.00000 -0.00000 -0.00000 3.11861 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02811 -0.00000 0.00000 -0.00000 -0.00000 1.02810 D45 1.01244 -0.00000 0.00000 -0.00000 -0.00000 1.01243 D46 3.14074 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.12673 D102 0.01498 -0.00000 0.00000 -0.00000 -0.00000 0.01498 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D105 -0.01176 0.00000 0.00000 -0.00000 -0.00000 -0.01176 D106 3.12689 0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D112 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.457201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976560 6.695312 2 9 0 -1.994934 10.815066 2.800226 3 9 0 2.386818 9.360393 -0.036209 4 8 0 1.081049 8.426434 4.479429 5 7 0 1.111865 11.203958 5.090584 6 7 0 2.122268 10.931495 5.941118 7 7 0 2.691582 12.622674 4.552988 8 7 0 -0.489686 7.380885 6.490444 9 7 0 3.765482 4.212461 11.970503 10 6 0 3.042669 11.807030 5.579359 11 6 0 1.468318 12.209216 4.271941 12 6 0 -0.110364 10.433918 5.116123 13 6 0 -0.055274 9.193684 4.184160 14 6 0 -1.352876 8.342786 4.378981 15 6 0 -1.366040 7.118866 3.456117 16 6 0 -1.475981 7.894161 5.808426 17 6 0 -2.183959 7.277352 8.050472 18 6 0 -0.864674 7.031827 7.769175 19 6 0 2.980416 4.692539 11.260192 20 6 0 0.122898 6.437263 8.679399 21 6 0 -0.115390 6.360351 10.059261 22 6 0 0.815452 5.786722 10.908714 23 6 0 2.015188 5.282242 10.387340 24 6 0 2.268732 5.360311 9.011662 25 6 0 1.328108 5.933302 8.170924 26 6 0 0.068879 9.646684 2.734784 27 6 0 1.185277 9.289554 1.978181 28 6 0 1.299766 9.720082 0.665685 29 6 0 0.335899 10.505866 0.054365 30 6 0 -0.782588 10.869131 0.796867 31 6 0 -0.895174 10.438612 2.108430 32 1 0 3.999945 11.861953 6.080467 33 1 0 0.813919 12.605637 3.508053 34 1 0 0.898237 7.980071 5.329394 35 1 0 -2.211525 8.977204 4.142407 36 1 0 -2.733958 7.069985 8.957260 37 1 0 -1.029296 6.767013 10.479596 38 1 0 0.623721 5.734185 11.974958 39 1 0 3.197149 4.969722 8.608951 40 1 0 1.518992 5.987454 7.105000 41 1 0 1.958256 8.675597 2.423278 42 1 0 0.459439 10.823618 -0.974783 43 1 0 -1.569424 11.481987 0.371141 44 1 0 -0.941488 11.084458 4.839067 45 1 0 -0.251446 10.109609 6.148624 46 1 0 -0.485089 6.498894 3.638106 47 1 0 -2.260446 6.516999 3.635720 48 1 0 -1.365591 7.427196 2.407772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916180 0.000000 3 F 8.710038 5.418597 0.000000 4 O 4.634526 4.241103 4.792526 0.000000 5 N 5.441309 3.879327 5.595378 2.844134 0.000000 6 N 5.930890 5.179779 6.186016 3.081558 1.348539 7 N 7.626728 5.320062 5.638802 4.495293 2.190268 8 N 2.553705 5.260901 7.402022 2.757637 4.374981 9 N 9.342830 12.683483 13.136326 9.004440 10.161495 10 C 7.211358 5.838237 6.160420 4.060323 2.081009 11 C 6.590736 4.012943 5.245912 3.808210 1.344537 12 C 4.083923 3.010026 5.825367 2.419676 1.444803 13 C 4.031223 2.882088 4.878844 1.402528 2.494999 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712551 3.806257 5.595063 2.957219 5.049700 16 C 1.734643 4.224957 7.157571 2.930520 4.262276 17 C 1.713058 6.333738 9.519742 4.973230 5.919597 18 C 2.540648 6.346719 8.770317 4.068562 5.337436 19 C 8.183198 11.567647 12.237234 7.970465 9.162648 20 C 3.979691 7.629878 9.467410 4.744955 6.048059 21 C 4.695275 8.721855 10.824963 6.069159 7.046590 22 C 6.069271 9.946361 11.620313 6.955166 7.955183 23 C 6.759254 10.210657 11.199099 6.757364 7.996145 24 C 6.292595 9.301351 9.893361 5.599361 7.131718 25 C 4.977816 7.982394 8.956721 4.461376 6.108606 26 C 5.260833 2.372492 3.623977 2.357390 3.010435 27 C 6.418392 3.621696 2.346591 2.648033 3.654775 28 C 7.588153 4.075574 1.343024 4.033113 4.670860 29 C 7.835309 3.614989 2.350868 4.945754 5.143245 30 C 6.922375 2.342254 3.607692 4.795954 4.705005 31 C 5.602071 1.352690 4.066142 3.684555 3.675215 32 H 7.998596 6.913358 6.802478 4.783938 3.123112 33 H 6.772243 3.405411 5.056423 4.298915 2.134920 34 H 4.097112 4.775387 5.736799 0.977293 3.239770 35 H 2.843510 2.286066 6.225145 3.355290 4.111252 36 H 2.447739 7.244367 10.599566 6.036986 6.843337 37 H 4.419135 8.734524 11.356832 6.573374 7.301541 38 H 6.765952 10.809644 12.669887 7.977487 8.806321 39 H 7.118200 9.739972 9.730027 5.786164 7.456072 40 H 4.921983 7.361019 7.945232 3.610269 5.606740 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869009 4.502745 2.595523 5.990102 6.112201 43 H 7.364057 2.554662 4.507654 5.765366 5.435049 44 H 4.146947 2.310670 6.149662 3.359328 2.072149 45 H 3.494183 3.840467 6.765643 2.719344 2.043445 46 H 4.204448 4.648764 5.471437 2.622217 5.176638 47 H 3.462237 4.386562 6.570010 3.939971 5.954552 48 H 4.608822 3.468105 4.877589 3.358018 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441946 6.430440 0.000000 9 N 9.176003 11.265188 7.627346 0.000000 10 C 1.320821 1.357194 5.735709 9.952218 0.000000 11 C 2.201448 1.321481 5.662889 11.335470 2.085588 12 C 2.431634 3.599816 3.369518 10.035498 3.470106 13 C 3.293718 4.408994 2.965451 10.001894 4.286421 14 C 4.606333 5.891126 2.475606 10.044320 5.723871 15 C 5.734079 6.925268 3.169194 10.357339 6.776707 16 C 4.710668 6.426783 1.304369 8.888139 5.981739 17 C 6.028742 8.035906 2.305422 7.756032 7.344523 18 C 5.241280 7.365351 1.377538 6.858449 6.547150 19 C 8.243393 10.390239 6.482230 1.162473 9.104488 20 C 5.629723 7.866684 2.461139 5.389761 6.853444 21 C 6.546874 8.798570 3.730689 4.829849 7.727170 22 C 7.270039 9.520786 4.875023 3.508328 8.343058 23 C 7.189882 9.401017 5.085714 2.591209 8.169776 24 C 6.363001 8.532321 4.248309 3.508925 7.344376 25 C 5.530339 7.726333 2.867731 4.831033 6.645043 26 C 4.018424 4.363595 4.421631 11.335526 4.647809 27 C 4.390762 4.473061 5.177744 11.501340 4.770332 28 C 5.474872 5.047110 6.527005 12.814544 5.615804 29 C 6.166534 5.501612 7.202098 13.905514 6.288497 30 C 5.908079 5.408625 6.683597 13.778473 6.195521 31 C 4.902794 4.859096 5.358746 12.559742 5.424622 32 H 2.100200 2.150279 6.356480 9.657237 1.081898 33 H 3.230222 2.148906 6.155654 12.278851 3.145697 34 H 3.253208 5.037128 1.906145 8.155997 4.393937 35 H 5.082949 6.123601 3.320578 10.941044 6.138346 36 H 6.898644 8.925607 3.349417 7.712833 8.198733 37 H 6.919035 9.124604 4.072021 5.633687 8.123730 38 H 8.103387 10.335036 5.833626 3.490891 9.145186 39 H 6.619323 8.676066 4.888203 3.492345 7.480045 40 H 5.114890 7.205129 2.520737 5.645390 6.206177 41 H 4.182245 4.544540 4.920420 10.692761 4.576316 42 H 7.113813 6.226983 8.275438 14.906969 7.113154 43 H 6.704944 6.078255 7.445183 14.691917 6.964380 44 H 3.259527 3.955648 4.080150 10.965276 4.116267 45 H 2.520531 4.186045 2.760350 9.209035 3.749199 46 H 5.634725 6.959090 2.985592 9.629328 6.662570 47 H 6.634065 7.914748 3.468622 10.539986 7.738552 48 H 6.076990 6.932215 4.175831 11.318491 6.976723 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379714 1.552343 0.000000 14 C 4.787470 2.541662 1.563891 0.000000 15 C 5.883096 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965562 2.519010 1.503240 2.479220 17 C 7.206921 4.782689 4.811653 3.912249 4.669284 18 C 6.669246 4.379714 4.263929 3.667475 4.342974 19 C 10.374127 8.959126 8.918854 8.913629 9.256475 20 C 7.385883 5.359533 5.276057 4.929758 5.473956 21 C 8.379166 6.405356 6.522898 6.142230 6.763208 22 C 9.258586 7.483828 7.588491 7.339790 7.878752 23 C 9.256356 7.670949 7.620081 7.537318 7.927657 24 C 8.367384 6.824720 6.587908 6.593401 6.867908 25 C 7.389778 5.626415 5.332741 5.231837 5.558183 26 C 3.299675 2.514487 1.523586 2.534743 2.994859 27 C 3.723691 3.582587 2.532686 3.619728 3.661338 28 C 4.385121 4.722756 3.806953 4.766762 4.653961 29 C 4.687401 5.081902 4.350867 5.121834 5.093161 30 C 4.351844 4.392866 3.848358 4.420316 4.634276 31 C 3.660863 3.108402 2.562017 3.123680 3.613680 32 H 3.130574 4.456891 5.211568 6.628143 7.627443 33 H 1.081163 2.855968 3.585253 4.860598 5.904200 34 H 4.396461 2.661602 1.921875 2.470295 3.062318 35 H 4.899380 2.735876 2.167493 1.093495 2.153895 36 H 8.125455 5.740524 5.870939 4.948539 5.668877 37 H 8.625000 6.561819 6.816889 6.309141 7.040345 38 H 10.098308 8.346855 8.551357 8.271070 8.857039 39 H 8.614452 7.279899 6.928123 7.069154 7.210632 40 H 6.836601 5.136290 4.614058 4.607211 4.787260 41 H 4.017966 3.823910 2.724596 3.859940 3.813281 42 H 5.519587 6.129901 5.434732 6.172666 6.057263 43 H 4.997297 5.073674 4.697669 5.095514 5.347455 44 H 2.719168 1.091206 2.188448 2.810282 4.221223 45 H 3.299678 1.091393 2.176355 2.732479 4.175699 46 H 6.068387 4.220114 2.782950 2.168384 1.092501 47 H 6.834456 4.707090 3.511155 2.170166 1.092915 48 H 5.862924 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227289 0.000000 21 C 4.719468 3.025740 2.501359 3.715891 1.402396 22 C 5.975358 4.403180 3.772243 2.451090 2.423362 23 C 6.322723 5.203292 4.267252 1.428736 2.798553 24 C 5.541118 4.942204 3.762442 2.451183 2.423804 25 C 4.158037 3.762392 2.485247 3.716610 1.401805 26 C 3.860726 6.240638 5.749269 10.281206 6.755868 27 C 4.868284 7.230037 6.544864 10.512412 7.360063 28 C 6.122625 8.522814 7.897537 11.846702 8.739652 29 C 6.573670 8.983915 8.545679 12.898016 9.538874 30 C 5.869154 8.214592 7.958940 12.719735 9.088216 31 C 4.527862 6.852911 6.606901 11.480082 7.760469 32 H 6.767801 7.946078 7.060196 8.903341 7.156340 33 H 5.721308 7.616527 7.214028 11.287448 8.078934 34 H 2.423584 4.171093 3.155876 7.093497 3.768811 35 H 2.118874 4.261834 4.330351 9.796809 5.699572 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825952 2.737578 2.728298 4.581547 2.162637 38 H 6.862970 5.066164 4.646268 2.673935 3.406737 39 H 6.183318 5.881614 4.632053 2.674487 3.407296 40 H 3.779748 4.033560 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746825 6.893310 42 H 7.638030 10.050811 9.622254 13.915462 10.609270 43 H 6.515006 8.776602 8.662073 13.615032 9.866121 44 H 3.376882 5.133314 5.001525 9.872629 6.121886 45 H 2.554100 3.920882 3.531993 8.118972 4.475609 46 H 2.763860 4.791777 4.182563 8.565561 5.078196 47 H 2.689352 4.480404 4.393026 9.430157 5.579012 48 H 3.434340 5.703705 5.399248 10.233839 6.521416 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030063 9.070271 9.022089 7.912746 6.702722 27 C 8.693435 9.600053 9.352072 8.129126 7.045203 28 C 10.076196 10.982965 10.710594 9.465824 8.406492 29 C 10.839138 11.845556 11.699429 10.509318 9.368637 30 C 10.323090 11.429526 11.446312 10.350870 9.121083 31 C 8.969725 10.100065 10.178345 9.135318 7.873666 32 H 7.939421 8.388170 8.110550 7.338961 6.830639 33 H 9.098656 10.063170 10.119276 9.214171 8.156397 34 H 5.101232 5.995535 5.840263 4.722340 3.528221 35 H 6.800798 8.069986 8.397442 7.540839 6.166302 36 H 2.928291 4.248912 5.272147 5.287045 4.290775 37 H 1.085026 2.132654 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410115 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244307 9.036273 8.657042 7.382027 6.399429 42 H 11.916430 12.911800 12.736760 11.526073 10.407388 43 H 11.054639 12.213277 12.313023 11.263435 10.001011 44 H 7.088727 8.245815 8.555172 7.777012 6.541158 45 H 5.419273 6.517981 6.812328 6.091314 4.901655 46 H 6.433280 7.420265 7.299574 6.144510 4.914673 47 H 6.774044 7.930378 8.086411 7.124053 5.812615 48 H 7.826011 8.928277 8.927710 7.816117 6.534650 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617321 5.600745 6.418601 7.181790 7.195467 33 H 3.147766 3.670806 4.079403 4.070074 3.593719 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100474 36 H 7.294825 8.306288 9.593964 10.024512 9.210503 37 H 8.335503 9.140110 10.509900 11.159222 10.518721 38 H 10.049693 10.625043 12.010165 12.843377 12.381240 39 H 8.134242 8.165518 9.447828 10.583789 10.567402 40 H 5.881461 6.107332 7.446163 8.457377 8.301842 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741541 3.991175 4.929692 4.985967 4.051049 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321363 3.651473 4.732552 5.438111 5.221122 47 H 4.004044 4.723082 5.635242 5.956356 5.402241 48 H 2.662849 3.187452 3.923814 4.232234 3.844714 31 32 33 34 35 31 C 0.000000 32 H 6.462597 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025307 4.971947 0.000000 35 H 2.829408 7.117598 4.766681 3.474742 0.000000 36 H 7.850811 8.751248 8.539598 5.213684 5.205115 37 H 9.141938 8.402620 9.278437 5.631294 6.814879 38 H 11.035716 9.148412 10.906031 7.020176 8.938940 39 H 9.429350 7.385159 9.487157 5.010259 8.078594 40 H 7.113839 6.458679 7.565415 2.740189 5.624262 41 H 3.368889 5.262735 4.234555 3.170632 4.520337 42 H 3.389604 7.961776 4.837051 6.929716 6.060440 43 H 2.135748 7.984901 4.096722 6.552637 4.572602 44 H 2.806357 5.153963 2.677133 3.641734 2.557117 45 H 4.104363 4.598879 3.786526 2.554964 3.024757 46 H 4.246110 7.405610 6.244729 2.639684 3.062175 47 H 4.424435 8.587072 6.821989 3.871226 2.512316 48 H 3.062600 7.870497 5.725132 3.737173 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305465 0.000000 38 H 4.707958 2.456686 0.000000 39 H 6.301624 4.959074 4.305455 0.000000 40 H 4.763436 4.299929 4.958038 2.472622 0.000000 41 H 8.202912 8.801842 10.083029 7.316482 5.416418 42 H 11.087517 12.242352 13.914924 11.559028 9.475972 43 H 9.723340 11.167076 13.133761 11.532187 9.223507 44 H 6.023989 7.103774 9.055177 8.290377 6.096546 45 H 4.826034 5.525877 7.338693 6.660665 4.587076 46 H 5.803184 6.868335 8.444959 6.372326 4.036987 47 H 5.371107 6.958224 8.858561 7.544033 5.157565 48 H 6.700434 8.105756 9.917394 8.081609 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477406 5.985941 4.529316 0.000000 45 H 4.562606 7.194310 6.082746 1.772407 0.000000 46 H 3.490527 6.393287 6.056407 4.762143 4.403924 47 H 4.891524 6.870334 5.982148 4.904016 4.822614 48 H 3.550592 5.129142 4.542108 4.412100 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614019136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000054 -0.000005 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1349 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2810 2688. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000213 0.000000627 0.000000171 2 9 0.000000256 0.000001088 0.000000652 3 9 -0.000000336 0.000000511 -0.000000023 4 8 -0.000000152 0.000000021 -0.000000095 5 7 0.000000630 -0.000000109 0.000000434 6 7 0.000000668 -0.000000577 0.000000155 7 7 0.000000880 -0.000000331 0.000000536 8 7 -0.000000258 -0.000000001 -0.000000014 9 7 -0.000000442 -0.000002014 -0.000001100 10 6 0.000000803 -0.000000729 0.000000414 11 6 0.000000826 -0.000000103 0.000000579 12 6 0.000000419 0.000000168 0.000000432 13 6 0.000000095 0.000000318 0.000000166 14 6 -0.000000138 0.000000725 0.000000121 15 6 -0.000000500 0.000000727 -0.000000098 16 6 0.000000089 0.000000255 0.000000102 17 6 0.000000017 0.000000096 -0.000000013 18 6 -0.000000137 -0.000000110 -0.000000221 19 6 -0.000000373 -0.000001756 -0.000000935 20 6 -0.000000226 -0.000000535 -0.000000275 21 6 -0.000000123 -0.000000709 -0.000000444 22 6 -0.000000116 -0.000001103 -0.000000548 23 6 -0.000000391 -0.000001263 -0.000000742 24 6 -0.000000468 -0.000001140 -0.000000809 25 6 -0.000000395 -0.000000758 -0.000000556 26 6 -0.000000003 0.000000574 0.000000283 27 6 -0.000000110 0.000000431 0.000000015 28 6 -0.000000133 0.000000622 0.000000142 29 6 -0.000000052 0.000001003 0.000000380 30 6 0.000000170 0.000001129 0.000000457 31 6 0.000000201 0.000000902 0.000000450 32 1 0.000000893 -0.000001003 0.000000259 33 1 0.000000795 0.000000233 0.000000685 34 1 -0.000000154 -0.000000108 -0.000000164 35 1 -0.000000043 0.000000857 0.000000311 36 1 0.000000027 0.000000128 0.000000011 37 1 0.000000063 -0.000000547 -0.000000206 38 1 -0.000000055 -0.000001241 -0.000000518 39 1 -0.000000572 -0.000001295 -0.000000905 40 1 -0.000000500 -0.000000595 -0.000000564 41 1 -0.000000230 0.000000146 -0.000000136 42 1 -0.000000036 0.000001135 0.000000423 43 1 0.000000252 0.000001389 0.000000732 44 1 0.000000550 0.000000424 0.000000540 45 1 0.000000443 0.000000022 0.000000355 46 1 -0.000000681 0.000000535 -0.000000292 47 1 -0.000000684 0.000000968 -0.000000114 48 1 -0.000000558 0.000000994 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000039 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= -2.77D-11 DEPred=-2.46D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.72008366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373703D-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 3.27800 0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 -0.00000 0.00000 -0.00000 -0.00000 2.46490 R14 2.60317 -0.00000 0.00000 -0.00000 -0.00000 2.60317 R15 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 R16 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R17 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R18 2.93350 -0.00000 0.00000 -0.00000 -0.00000 2.93350 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R21 2.95532 0.00000 0.00000 0.00000 0.00000 2.95533 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59101 -0.00000 0.00000 -0.00000 -0.00000 2.59101 R30 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 -0.00000 0.00000 -0.00000 -0.00000 2.77559 R32 2.69992 0.00000 0.00000 0.00000 0.00000 2.69992 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R34 2.64903 -0.00000 0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00000 0.00000 0.00000 0.00000 2.64755 R40 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R44 2.63809 0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61862 -0.00000 0.00000 0.00000 0.00000 2.61862 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56489 -0.00000 0.00000 -0.00000 -0.00000 1.56489 A2 1.85605 -0.00000 0.00000 0.00000 0.00000 1.85605 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11181 0.00000 0.00000 0.00000 0.00000 2.11181 A5 2.25689 -0.00000 0.00000 -0.00000 -0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A9 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A10 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A11 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A12 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A15 1.96620 0.00000 0.00000 0.00000 0.00000 1.96620 A16 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A17 1.85923 -0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89536 0.00000 0.00000 0.00000 0.00000 1.89536 A21 1.91710 0.00000 0.00000 0.00000 0.00000 1.91710 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87224 -0.00000 0.00000 -0.00000 -0.00000 1.87224 A24 1.90759 -0.00000 0.00000 -0.00000 -0.00000 1.90759 A25 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91395 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94609 0.00000 0.00000 0.00000 0.00000 1.94609 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 0.00000 0.00000 0.00000 1.89080 A33 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A34 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A35 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A38 1.88955 0.00000 0.00000 0.00000 0.00000 1.88955 A39 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A40 2.14394 -0.00000 0.00000 -0.00000 -0.00000 2.14394 A41 2.15642 0.00000 0.00000 -0.00000 -0.00000 2.15642 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A44 2.24916 -0.00000 0.00000 -0.00000 -0.00000 2.24916 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A47 2.20472 -0.00000 0.00000 -0.00000 -0.00000 2.20472 A48 2.11497 -0.00000 0.00000 -0.00000 -0.00000 2.11497 A49 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 A54 2.09003 -0.00000 0.00000 -0.00000 -0.00000 2.09003 A55 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A56 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09510 -0.00000 0.00000 -0.00000 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3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D123 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.904974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976548 6.695303 2 9 0 -1.994933 10.815063 2.800228 3 9 0 2.386828 9.360411 -0.036204 4 8 0 1.081051 8.426429 4.479427 5 7 0 1.111857 11.203955 5.090589 6 7 0 2.122271 10.931485 5.941108 7 7 0 2.691557 12.622696 4.553004 8 7 0 -0.489685 7.380874 6.490438 9 7 0 3.765479 4.212466 11.970507 10 6 0 3.042660 11.807035 5.579357 11 6 0 1.468293 12.209232 4.271961 12 6 0 -0.110366 10.433908 5.116127 13 6 0 -0.055272 9.193678 4.184159 14 6 0 -1.352873 8.342777 4.378975 15 6 0 -1.366032 7.118858 3.456107 16 6 0 -1.475980 7.894148 5.808419 17 6 0 -2.183958 7.277344 8.050466 18 6 0 -0.864673 7.031821 7.769170 19 6 0 2.980414 4.692542 11.260195 20 6 0 0.122898 6.437261 8.679396 21 6 0 -0.115364 6.360408 10.059265 22 6 0 0.815478 5.786781 10.908721 23 6 0 2.015186 5.282244 10.387341 24 6 0 2.268705 5.360255 9.011655 25 6 0 1.328083 5.933245 8.170914 26 6 0 0.068882 9.646685 2.734785 27 6 0 1.185282 9.289561 1.978183 28 6 0 1.299774 9.720094 0.665690 29 6 0 0.335907 10.505879 0.054370 30 6 0 -0.782583 10.869139 0.796872 31 6 0 -0.895171 10.438613 2.108434 32 1 0 3.999941 11.861958 6.080456 33 1 0 0.813884 12.605661 3.508086 34 1 0 0.898239 7.980062 5.329390 35 1 0 -2.211523 8.977192 4.142400 36 1 0 -2.733956 7.069976 8.957254 37 1 0 -1.029248 6.767118 10.479603 38 1 0 0.623767 5.734291 11.974971 39 1 0 3.197103 4.969621 8.608940 40 1 0 1.518947 5.987353 7.104985 41 1 0 1.958262 8.675603 2.423279 42 1 0 0.459448 10.823637 -0.974776 43 1 0 -1.569419 11.481996 0.371147 44 1 0 -0.941495 11.084444 4.839074 45 1 0 -0.251447 10.109594 6.148627 46 1 0 -0.485081 6.498887 3.638099 47 1 0 -2.260438 6.516990 3.635706 48 1 0 -1.365579 7.427192 2.407763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916177 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634525 4.241103 4.792526 0.000000 5 N 5.441305 3.879321 5.595374 2.844138 0.000000 6 N 5.930894 5.179772 6.185994 3.081551 1.348539 7 N 7.626723 5.320051 5.638811 4.495309 2.190268 8 N 2.553706 5.260900 7.402023 2.757636 4.374981 9 N 9.342828 12.683479 13.136329 9.004439 10.161491 10 C 7.211360 5.838228 6.160406 4.060327 2.081009 11 C 6.590727 4.012934 5.245929 3.808227 1.344537 12 C 4.083917 3.010026 5.825367 2.419677 1.444803 13 C 4.031221 2.882089 4.878844 1.402528 2.494999 14 C 2.845484 3.002812 5.874926 2.437432 3.842868 15 C 3.712555 3.806261 5.595066 2.957218 5.049701 16 C 1.734644 4.224957 7.157572 2.930520 4.262276 17 C 1.713058 6.333734 9.519743 4.973229 5.919590 18 C 2.540648 6.346715 8.770317 4.068560 5.337431 19 C 8.183196 11.567643 12.237237 7.970464 9.162643 20 C 3.979691 7.629873 9.467411 4.744953 6.048053 21 C 4.695276 8.721831 10.824947 6.069139 7.046542 22 C 6.069271 9.946340 11.620300 6.955149 7.955141 23 C 6.759253 10.210652 11.199101 6.757363 7.996139 24 C 6.292592 9.301363 9.893380 5.599378 7.131752 25 C 4.977813 7.982409 8.956741 4.461398 6.108645 26 C 5.260832 2.372493 3.623977 2.357390 3.010432 27 C 6.418392 3.621696 2.346591 2.648033 3.654773 28 C 7.588153 4.075574 1.343024 4.033113 4.670856 29 C 7.835309 3.614989 2.350868 4.945754 5.143239 30 C 6.922373 2.342254 3.607692 4.795954 4.704999 31 C 5.602069 1.352690 4.066142 3.684555 3.675209 32 H 7.998601 6.913348 6.802455 4.783939 3.123112 33 H 6.772228 3.405401 5.056461 4.298937 2.134920 34 H 4.097113 4.775388 5.736799 0.977293 3.239775 35 H 2.843510 2.286067 6.225145 3.355290 4.111252 36 H 2.447741 7.244363 10.599567 6.036984 6.843329 37 H 4.419137 8.734483 11.356802 6.573339 7.301460 38 H 6.765954 10.809613 12.669864 7.977462 8.806257 39 H 7.118197 9.739998 9.730062 5.786197 7.456136 40 H 4.921977 7.361050 7.945270 3.610318 5.606821 41 H 6.555324 4.510779 2.588762 2.249296 3.771407 42 H 8.869009 4.502745 2.595522 5.990102 6.112195 43 H 7.364055 2.554662 4.507654 5.765366 5.435042 44 H 4.146936 2.310669 6.149664 3.359328 2.072148 45 H 3.494180 3.840469 6.765642 2.719343 2.043445 46 H 4.204450 4.648769 5.471443 2.622217 5.176640 47 H 3.462242 4.386564 6.570012 3.939971 5.954553 48 H 4.608826 3.468110 4.877589 3.358015 5.253493 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441949 6.430447 0.000000 9 N 9.176001 11.265195 7.627345 0.000000 10 C 1.320821 1.357194 5.735715 9.952223 0.000000 11 C 2.201448 1.321481 5.662892 11.335472 2.085588 12 C 2.431634 3.599816 3.369514 10.035489 3.470106 13 C 3.293712 4.409000 2.965450 10.001891 4.286420 14 C 4.606332 5.891130 2.475606 10.044319 5.723872 15 C 5.734074 6.925275 3.169195 10.357341 6.776707 16 C 4.710671 6.426787 1.304369 8.888138 5.981744 17 C 6.028744 8.035900 2.305422 7.756030 7.344524 18 C 5.241281 7.365350 1.377538 6.858447 6.547152 19 C 8.243391 10.390245 6.482229 1.162473 9.104493 20 C 5.629721 7.866684 2.461138 5.389760 6.853446 21 C 6.546829 8.798521 3.730683 4.829849 7.727124 22 C 7.269998 9.520743 4.875019 3.508328 8.343017 23 C 7.189880 9.401021 5.085713 2.591209 8.169780 24 C 6.363042 8.532375 4.248312 3.508925 7.344430 25 C 5.530386 7.726389 2.867737 4.831033 6.645100 26 C 4.018411 4.363598 4.421631 11.335525 4.647801 27 C 4.390744 4.473070 5.177744 11.501341 4.770323 28 C 5.474852 5.047115 6.527006 12.814545 5.615790 29 C 6.166516 5.501609 7.202098 13.905514 6.288481 30 C 5.908065 5.408617 6.683597 13.778472 6.195506 31 C 4.902782 4.859090 5.358745 12.559740 5.424611 32 H 2.100201 2.150279 6.356487 9.657246 1.081898 33 H 3.230222 2.148906 6.155657 12.278852 3.145697 34 H 3.253205 5.037143 1.906145 8.155996 4.393944 35 H 5.082950 6.123601 3.320578 10.941043 6.138346 36 H 6.898646 8.925598 3.349417 7.712827 8.198732 37 H 6.918956 9.124514 4.072010 5.633689 8.123645 38 H 8.103322 10.334963 5.833619 3.490891 9.145116 39 H 6.619396 8.676160 4.888210 3.492345 7.480137 40 H 5.114982 7.205234 2.520748 5.645391 6.206282 41 H 4.182227 4.544556 4.920421 10.692763 4.576309 42 H 7.113794 6.226979 8.275438 14.906970 7.113136 43 H 6.704931 6.078243 7.445182 14.691914 6.964364 44 H 3.259530 3.955644 4.080143 10.965264 4.116266 45 H 2.520536 4.186044 2.760345 9.209022 3.749202 46 H 5.634719 6.959103 2.985592 9.629331 6.662573 47 H 6.634062 7.914754 3.468625 10.539992 7.738553 48 H 6.076981 6.932220 4.175831 11.318493 6.976719 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379723 1.552343 0.000000 14 C 4.787474 2.541662 1.563891 0.000000 15 C 5.883104 3.914322 2.559888 1.532917 0.000000 16 C 5.445125 2.965560 2.519009 1.503240 2.479220 17 C 7.206910 4.782679 4.811650 3.912250 4.669289 18 C 6.669241 4.379704 4.263925 3.667474 4.342977 19 C 10.374128 8.959116 8.918851 8.913629 9.256478 20 C 7.385879 5.359522 5.276053 4.929758 5.473959 21 C 8.379116 6.405313 6.522875 6.142224 6.763218 22 C 9.258543 7.483790 7.588471 7.339785 7.878760 23 C 9.256355 7.670939 7.620077 7.537317 7.927660 24 C 8.367427 6.824740 6.587923 6.593405 6.867905 25 C 7.389824 5.626440 5.332759 5.231843 5.558178 26 C 3.299683 2.514486 1.523586 2.534744 2.994861 27 C 3.723707 3.582587 2.532686 3.619729 3.661340 28 C 4.385134 4.722756 3.806953 4.766763 4.653964 29 C 4.687407 5.081902 4.350867 5.121835 5.093164 30 C 4.351843 4.392866 3.848359 4.420317 4.634280 31 C 3.660861 3.108402 2.562017 3.123681 3.613684 32 H 3.130573 4.456891 5.211565 6.628144 7.627441 33 H 1.081163 2.855967 3.585266 4.860603 5.904214 34 H 4.396475 2.661602 1.921875 2.470295 3.062317 35 H 4.899379 2.735877 2.167493 1.093495 2.153894 36 H 8.125442 5.740515 5.870936 4.948540 5.668882 37 H 8.624913 6.561749 6.816849 6.309128 7.040358 38 H 10.098239 8.346801 8.551327 8.271061 8.857052 39 H 8.614530 7.279939 6.928152 7.069163 7.210624 40 H 6.836692 5.136347 4.614099 4.607223 4.787245 41 H 4.017988 3.823911 2.724596 3.859940 3.813282 42 H 5.519592 6.129900 5.434732 6.172667 6.057267 43 H 4.997291 5.073673 4.697669 5.095515 5.347459 44 H 2.719162 1.091206 2.188447 2.810278 4.221221 45 H 3.299676 1.091393 2.176355 2.732481 4.175699 46 H 6.068401 4.220115 2.782951 2.168384 1.092501 47 H 6.834462 4.707090 3.511156 2.170166 1.092915 48 H 5.862932 4.236878 2.827182 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735088 6.607140 5.695979 0.000000 20 C 3.594641 2.534340 1.468779 4.227288 0.000000 21 C 4.719463 3.025744 2.501359 3.715891 1.402396 22 C 5.975354 4.403182 3.772242 2.451090 2.423361 23 C 6.322722 5.203289 4.267251 1.428736 2.798552 24 C 5.541119 4.942199 3.762441 2.451183 2.423804 25 C 4.158040 3.762386 2.485246 3.716610 1.401805 26 C 3.860726 6.240636 5.749267 10.281204 6.755865 27 C 4.868284 7.230036 6.544863 10.512412 7.360063 28 C 6.122626 8.522813 7.897536 11.846703 8.739652 29 C 6.573670 8.983914 8.545678 12.898015 9.538873 30 C 5.869154 8.214589 7.958938 12.719733 9.088213 31 C 4.527862 6.852908 6.606898 11.480079 7.760466 32 H 6.767808 7.946083 7.060201 8.903350 7.156346 33 H 5.721307 7.616511 7.214020 11.287448 8.078927 34 H 2.423585 4.171092 3.155875 7.093495 3.768810 35 H 2.118874 4.261834 4.330350 9.796807 5.699571 36 H 3.489545 1.080631 2.215224 6.603768 2.939243 37 H 4.825943 2.737588 2.728296 4.581548 2.162636 38 H 6.862965 5.066169 4.646267 2.673935 3.406736 39 H 6.183323 5.881607 4.632052 2.674487 3.407296 40 H 3.779754 4.033549 2.685833 4.591099 2.151776 41 H 4.885065 7.125893 6.264945 9.746827 6.893311 42 H 7.638030 10.050810 9.622253 13.915462 10.609269 43 H 6.515006 8.776599 8.662070 13.615029 9.866118 44 H 3.376876 5.133300 5.001512 9.872617 6.121872 45 H 2.554099 3.920871 3.531981 8.118959 4.475595 46 H 2.763860 4.791781 4.182566 8.565564 5.078200 47 H 2.689353 4.480412 4.393033 9.430163 5.579020 48 H 3.434340 5.703709 5.399250 10.233841 6.521419 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789548 2.427479 1.401024 0.000000 25 C 2.414928 2.789229 2.410074 1.385616 0.000000 26 C 8.030042 9.070253 9.022087 7.912762 6.702740 27 C 8.693417 9.600038 9.352072 8.129144 7.045223 28 C 10.076178 10.982950 10.710595 9.465842 8.406511 29 C 10.839119 11.845539 11.699428 10.509335 9.368655 30 C 10.323070 11.429508 11.446310 10.350885 9.121100 31 C 8.969703 10.100046 10.178341 9.135333 7.873683 32 H 7.939377 8.388130 8.110557 7.339022 6.830701 33 H 9.098606 10.063127 10.119274 9.214211 8.156439 34 H 5.101214 5.995520 5.840262 4.722356 3.528241 35 H 6.800789 8.069979 8.397440 7.540844 6.166308 36 H 2.928300 4.248916 5.272142 5.287033 4.290763 37 H 1.085026 2.132655 3.388502 3.874356 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873821 39 H 3.874296 3.410115 2.158095 1.084757 2.147946 40 H 3.396750 3.873436 3.393714 2.142611 1.084234 41 H 8.244291 9.036259 8.657044 7.382046 6.399451 42 H 11.916412 12.911784 12.736760 11.526090 10.407406 43 H 11.054617 12.213258 12.313019 11.263449 10.001026 44 H 7.088681 8.245775 8.555159 7.777028 6.541177 45 H 5.419225 6.517939 6.812314 6.091331 4.901678 46 H 6.433292 7.420276 7.299577 6.144504 4.914666 47 H 6.774066 7.930398 8.086417 7.124045 5.812604 48 H 7.826017 8.928283 8.927712 7.816114 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444360 2.786226 2.381957 1.390785 0.000000 31 C 1.396018 2.380246 2.723153 2.395674 1.384999 32 H 5.617310 5.600729 6.418580 7.181768 7.195448 33 H 3.147787 3.670839 4.079437 4.070098 3.593730 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039764 4.996862 5.053540 4.100475 36 H 7.294823 8.306287 9.593964 10.024511 9.210501 37 H 8.335466 9.140076 10.509867 11.159187 10.518683 38 H 10.049664 10.625018 12.010140 12.843350 12.381211 39 H 8.134272 8.165551 9.447861 10.583820 10.567432 40 H 5.881500 6.107373 7.446202 8.457413 8.301877 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084410 44 H 2.741541 3.991176 4.929693 4.985969 4.051051 45 H 3.459944 4.486563 5.711445 6.135307 5.431418 46 H 3.321368 3.651478 4.732558 5.438117 5.221128 47 H 4.004045 4.723083 5.635245 5.956359 5.402243 48 H 2.662850 3.187452 3.923816 4.232237 3.844718 31 32 33 34 35 31 C 0.000000 32 H 6.462584 0.000000 33 H 3.094510 4.161867 0.000000 34 H 4.431180 5.025312 4.971964 0.000000 35 H 2.829409 7.117599 4.766679 3.474743 0.000000 36 H 7.850808 8.751252 8.539578 5.213683 5.205115 37 H 9.141900 8.402537 9.278349 5.631264 6.814862 38 H 11.035687 9.148342 10.905962 7.020154 8.938929 39 H 9.429378 7.385261 9.487230 5.010287 8.078604 40 H 7.113874 6.458790 7.565500 2.740238 5.624274 41 H 3.368889 5.262722 4.234591 3.170632 4.520337 42 H 3.389604 7.961751 4.837074 6.929716 6.060440 43 H 2.135748 7.984882 4.096723 6.552637 4.572602 44 H 2.806358 5.153964 2.677122 3.641733 2.557115 45 H 4.104364 4.598883 3.786520 2.554962 3.024761 46 H 4.246115 7.405610 6.244750 2.639683 3.062175 47 H 4.424437 8.587073 6.821998 3.871226 2.512315 48 H 3.062604 7.870491 5.725147 3.737171 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707969 2.456689 0.000000 39 H 6.301609 4.959075 4.305455 0.000000 40 H 4.763419 4.299928 4.958039 2.472623 0.000000 41 H 8.202913 8.801811 10.083006 7.316517 5.416461 42 H 11.087516 12.242318 13.914897 11.559059 9.476007 43 H 9.723338 11.167038 13.133731 11.532215 9.223539 44 H 6.023975 7.103701 9.055120 8.290412 6.096594 45 H 4.826024 5.525800 7.338634 6.660702 4.587132 46 H 5.803188 6.868351 8.444974 6.372315 4.036966 47 H 5.371116 6.958255 8.858589 7.544015 5.157535 48 H 6.700439 8.105764 9.917402 8.081603 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477407 5.985943 4.529317 0.000000 45 H 4.562605 7.194310 6.082747 1.772408 0.000000 46 H 3.490531 6.393294 6.056412 4.762141 4.403923 47 H 4.891526 6.870337 5.982151 4.904013 4.822616 48 H 3.550591 5.129146 4.542113 4.412099 4.736099 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303434 0.0724285 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9614155023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= 0.000044 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2052. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2267 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2855 2395. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 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 -0.000000005 0.000000560 0.000000281 2 9 0.000000338 0.000001038 0.000000630 3 9 -0.000000272 0.000000484 -0.000000066 4 8 -0.000000096 -0.000000042 -0.000000077 5 7 0.000000679 -0.000000233 0.000000494 6 7 0.000000505 -0.000000388 0.000000239 7 7 0.000001109 -0.000000407 0.000000517 8 7 -0.000000208 0.000000046 -0.000000223 9 7 -0.000000422 -0.000002054 -0.000001087 10 6 0.000000809 -0.000000711 0.000000340 11 6 0.000000632 -0.000000127 0.000000604 12 6 0.000000487 0.000000241 0.000000372 13 6 0.000000018 0.000000345 0.000000143 14 6 -0.000000154 0.000000549 0.000000069 15 6 -0.000000551 0.000000819 -0.000000103 16 6 -0.000000012 0.000000377 0.000000157 17 6 -0.000000165 0.000000170 0.000000072 18 6 -0.000000146 -0.000000065 -0.000000323 19 6 -0.000000683 -0.000001504 -0.000001199 20 6 -0.000000184 -0.000000560 -0.000000392 21 6 -0.000000106 -0.000000754 -0.000000216 22 6 -0.000000017 -0.000001211 -0.000000601 23 6 -0.000000165 -0.000001420 -0.000000622 24 6 -0.000000438 -0.000001111 -0.000000522 25 6 -0.000000329 -0.000000721 -0.000000623 26 6 0.000000024 0.000000556 0.000000176 27 6 -0.000000185 0.000000432 0.000000112 28 6 -0.000000190 0.000000650 0.000000146 29 6 0.000000011 0.000000973 0.000000333 30 6 0.000000106 0.000001124 0.000000591 31 6 0.000000173 0.000000883 0.000000488 32 1 0.000000871 -0.000001005 0.000000262 33 1 0.000000818 0.000000266 0.000000664 34 1 -0.000000145 -0.000000109 -0.000000147 35 1 -0.000000008 0.000000885 0.000000320 36 1 -0.000000064 0.000000106 0.000000020 37 1 0.000000009 -0.000000615 -0.000000193 38 1 -0.000000115 -0.000001270 -0.000000574 39 1 -0.000000593 -0.000001235 -0.000000940 40 1 -0.000000452 -0.000000570 -0.000000566 41 1 -0.000000257 0.000000164 -0.000000125 42 1 -0.000000040 0.000001147 0.000000395 43 1 0.000000242 0.000001400 0.000000705 44 1 0.000000581 0.000000423 0.000000618 45 1 0.000000455 0.000000013 0.000000312 46 1 -0.000000659 0.000000537 -0.000000288 47 1 -0.000000653 0.000000968 -0.000000126 48 1 -0.000000554 0.000000958 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000056 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 4.68D-11 DEPred=-1.90D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.71342317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81373705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 0.00000 0.00000 -0.00000 -0.00000 3.27800 R2 3.23721 -0.00000 0.00000 -0.00000 -0.00000 3.23721 R3 2.55621 -0.00000 0.00000 -0.00000 -0.00000 2.55621 R4 2.53795 0.00000 0.00000 0.00000 0.00000 2.53795 R5 2.65039 0.00000 0.00000 0.00000 0.00000 2.65039 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R9 2.73028 -0.00000 0.00000 -0.00000 -0.00000 2.73028 R10 2.49599 -0.00000 0.00000 -0.00000 -0.00000 2.49599 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49724 0.00000 0.00000 0.00000 0.00000 2.49724 R13 2.46490 -0.00000 0.00000 0.00000 0.00000 2.46490 R14 2.60317 0.00000 0.00000 0.00000 0.00000 2.60317 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93350 0.00000 0.00000 0.00000 0.00000 2.93350 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 0.00000 -0.00000 -0.00000 2.06243 R21 2.95533 -0.00000 0.00000 -0.00000 -0.00000 2.95532 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84071 0.00000 0.00000 0.00000 0.00000 2.84071 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59101 0.00000 0.00000 0.00000 0.00000 2.59101 R30 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R31 2.77559 0.00000 0.00000 0.00000 0.00000 2.77559 R32 2.69992 -0.00000 0.00000 -0.00000 -0.00000 2.69992 R33 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64903 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R39 2.64755 -0.00000 0.00000 -0.00000 -0.00000 2.64755 R40 2.61843 0.00000 0.00000 0.00000 0.00000 2.61844 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R44 2.63809 -0.00000 0.00000 0.00000 0.00000 2.63809 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61862 0.00000 0.00000 -0.00000 -0.00000 2.61862 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A1 1.56489 0.00000 0.00000 0.00000 0.00000 1.56489 A2 1.85605 -0.00000 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D120 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D121 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D124 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.284463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976555 6.695311 2 9 0 -1.994934 10.815069 2.800226 3 9 0 2.386813 9.360388 -0.036212 4 8 0 1.081046 8.426434 4.479428 5 7 0 1.111869 11.203955 5.090585 6 7 0 2.122267 10.931491 5.941124 7 7 0 2.691596 12.622661 4.552988 8 7 0 -0.489686 7.380889 6.490445 9 7 0 3.765486 4.212472 11.970504 10 6 0 3.042674 11.807019 5.579365 11 6 0 1.468330 12.209207 4.271939 12 6 0 -0.110362 10.433920 5.116122 13 6 0 -0.055275 9.193686 4.184159 14 6 0 -1.352878 8.342790 4.378983 15 6 0 -1.366046 7.118869 3.456117 16 6 0 -1.475982 7.894163 5.808427 17 6 0 -2.183961 7.277346 8.050471 18 6 0 -0.864675 7.031827 7.769175 19 6 0 2.980420 4.692548 11.260193 20 6 0 0.122897 6.437264 8.679399 21 6 0 -0.115398 6.360335 10.059258 22 6 0 0.815445 5.786708 10.908712 23 6 0 2.015190 5.282248 10.387341 24 6 0 2.268742 5.360334 9.011666 25 6 0 1.328117 5.933322 8.170927 26 6 0 0.068876 9.646685 2.734783 27 6 0 1.185273 9.289552 1.978180 28 6 0 1.299762 9.720079 0.665683 29 6 0 0.335896 10.505864 0.054363 30 6 0 -0.782590 10.869132 0.796866 31 6 0 -0.895176 10.438613 2.108430 32 1 0 3.999949 11.861940 6.080476 33 1 0 0.813937 12.605627 3.508045 34 1 0 0.898235 7.980073 5.329394 35 1 0 -2.211527 8.977209 4.142410 36 1 0 -2.733961 7.069977 8.957257 37 1 0 -1.029312 6.766981 10.479592 38 1 0 0.623708 5.734158 11.974954 39 1 0 3.197167 4.969760 8.608956 40 1 0 1.519008 5.987487 7.105005 41 1 0 1.958252 8.675594 2.423276 42 1 0 0.459435 10.823616 -0.974785 43 1 0 -1.569425 11.481989 0.371141 44 1 0 -0.941484 11.084463 4.839065 45 1 0 -0.251448 10.109611 6.148623 46 1 0 -0.485095 6.498897 3.638105 47 1 0 -2.260452 6.517004 3.635722 48 1 0 -1.365599 7.427201 2.407773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916184 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441314 3.879330 5.595379 2.844131 0.000000 6 N 5.930891 5.179782 6.186025 3.081559 1.348539 7 N 7.626735 5.320068 5.638800 4.495286 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374977 9 N 9.342830 12.683482 13.136324 9.004438 10.161485 10 C 7.211361 5.838242 6.160427 4.060320 2.081009 11 C 6.590744 4.012949 5.245907 3.808203 1.344537 12 C 4.083930 3.010026 5.825367 2.419676 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712547 3.806256 5.595062 2.957220 5.049700 16 C 1.734643 4.224959 7.157570 2.930520 4.262275 17 C 1.713058 6.333741 9.519742 4.973231 5.919601 18 C 2.540648 6.346720 8.770316 4.068562 5.337436 19 C 8.183198 11.567646 12.237233 7.970464 9.162639 20 C 3.979691 7.629879 9.467410 4.744955 6.048056 21 C 4.695274 8.721861 10.824967 6.069164 7.046599 22 C 6.069270 9.946366 11.620317 6.955170 7.955189 23 C 6.759255 10.210657 11.199098 6.757364 7.996138 24 C 6.292596 9.301346 9.893355 5.599354 7.131699 25 C 4.977817 7.982390 8.956715 4.461369 6.108587 26 C 5.260835 2.372492 3.623977 2.357390 3.010437 27 C 6.418393 3.621696 2.346591 2.648033 3.654777 28 C 7.588154 4.075574 1.343024 4.033113 4.670862 29 C 7.835311 3.614989 2.350868 4.945754 5.143248 30 C 6.922377 2.342254 3.607692 4.795954 4.705009 31 C 5.602074 1.352690 4.066142 3.684555 3.675218 32 H 7.998597 6.913364 6.802488 4.783936 3.123112 33 H 6.772255 3.405417 5.056410 4.298905 2.134920 34 H 4.097113 4.775387 5.736800 0.977293 3.239766 35 H 2.843511 2.286066 6.225146 3.355290 4.111252 36 H 2.447739 7.244370 10.599566 6.036987 6.843342 37 H 4.419134 8.734535 11.356840 6.573383 7.301561 38 H 6.765951 10.809652 12.669894 7.977494 8.806333 39 H 7.118201 9.739964 9.730017 5.786153 7.456043 40 H 4.921985 7.361009 7.945221 3.610253 5.606709 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869011 4.502745 2.595523 5.990102 6.112205 43 H 7.364060 2.554662 4.507654 5.765366 5.435053 44 H 4.146958 2.310669 6.149660 3.359328 2.072149 45 H 3.494189 3.840465 6.765644 2.719345 2.043444 46 H 4.204444 4.648763 5.471435 2.622218 5.176636 47 H 3.462230 4.386561 6.570008 3.939972 5.954552 48 H 4.608819 3.468102 4.877589 3.358020 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441940 6.430433 0.000000 9 N 9.175990 11.265170 7.627345 0.000000 10 C 1.320821 1.357194 5.735701 9.952199 0.000000 11 C 2.201448 1.321481 5.662884 11.335457 2.085588 12 C 2.431633 3.599816 3.369518 10.035495 3.470106 13 C 3.293719 4.408992 2.965451 10.001893 4.286421 14 C 4.606332 5.891125 2.475607 10.044320 5.723870 15 C 5.734080 6.925265 3.169197 10.357342 6.776706 16 C 4.710665 6.426782 1.304369 8.888139 5.981736 17 C 6.028741 8.035909 2.305422 7.756032 7.344523 18 C 5.241276 7.365348 1.377538 6.858448 6.547145 19 C 8.243381 10.390222 6.482230 1.162473 9.104471 20 C 5.629716 7.866677 2.461139 5.389761 6.853435 21 C 6.546880 8.798577 3.730690 4.829848 7.727175 22 C 7.270041 9.520789 4.875024 3.508327 8.343059 23 C 7.189871 9.401003 5.085715 2.591208 8.169761 24 C 6.362976 8.532292 4.248308 3.508925 7.344345 25 C 5.530315 7.726306 2.867730 4.831033 6.645014 26 C 4.018429 4.363595 4.421631 11.335525 4.647813 27 C 4.390769 4.473059 5.177743 11.501338 4.770337 28 C 5.474880 5.047110 6.527005 12.814542 5.615811 29 C 6.166542 5.501616 7.202098 13.905513 6.288505 30 C 5.908086 5.408630 6.683597 13.778472 6.195528 31 C 4.902799 4.859101 5.358746 12.559741 5.424628 32 H 2.100200 2.150279 6.356470 9.657213 1.081898 33 H 3.230222 2.148906 6.155651 12.278840 3.145697 34 H 3.253204 5.037120 1.906144 8.155996 4.393930 35 H 5.082948 6.123602 3.320578 10.941044 6.138346 36 H 6.898644 8.925612 3.349417 7.712833 8.198734 37 H 6.919052 9.124625 4.072023 5.633687 8.123748 38 H 8.103397 10.335048 5.833627 3.490891 9.145196 39 H 6.619288 8.676023 4.888202 3.492345 7.480000 40 H 5.114852 7.205087 2.520735 5.645389 6.206133 41 H 4.182251 4.544535 4.920419 10.692760 4.576318 42 H 7.113821 6.226988 8.275437 14.906968 7.113163 43 H 6.704951 6.078263 7.445183 14.691915 6.964388 44 H 3.259526 3.955650 4.080152 10.965275 4.116267 45 H 2.520529 4.186045 2.760349 9.209034 3.749198 46 H 5.634725 6.959085 2.985595 9.629333 6.662568 47 H 6.634064 7.914746 3.468624 10.539990 7.738550 48 H 6.076992 6.932213 4.175833 11.318495 6.976724 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379711 1.552343 0.000000 14 C 4.787469 2.541662 1.563891 0.000000 15 C 5.883093 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965564 2.519010 1.503241 2.479220 17 C 7.206926 4.782695 4.811655 3.912249 4.669282 18 C 6.669246 4.379716 4.263930 3.667475 4.342974 19 C 10.374116 8.959123 8.918853 8.913629 9.256478 20 C 7.385879 5.359534 5.276057 4.929758 5.473957 21 C 8.379175 6.405366 6.522904 6.142232 6.763207 22 C 9.258591 7.483836 7.588495 7.339792 7.878752 23 C 9.256347 7.670948 7.620081 7.537318 7.927660 24 C 8.367361 6.824710 6.587902 6.593400 6.867914 25 C 7.389756 5.626405 5.332734 5.231836 5.558189 26 C 3.299673 2.514487 1.523586 2.534743 2.994858 27 C 3.723686 3.582587 2.532686 3.619728 3.661337 28 C 4.385117 4.722756 3.806953 4.766762 4.653960 29 C 4.687401 5.081902 4.350867 5.121834 5.093159 30 C 4.351847 4.392866 3.848358 4.420316 4.634275 31 C 3.660865 3.108402 2.562017 3.123680 3.613679 32 H 3.130574 4.456891 5.211568 6.628141 7.627442 33 H 1.081163 2.855968 3.585249 4.860598 5.904196 34 H 4.396453 2.661601 1.921874 2.470295 3.062320 35 H 4.899381 2.735875 2.167493 1.093495 2.153895 36 H 8.125462 5.740531 5.870942 4.948539 5.668874 37 H 8.625022 6.561838 6.816899 6.309145 7.040342 38 H 10.098321 8.346867 8.551364 8.271072 8.857038 39 H 8.614418 7.279882 6.928113 7.069152 7.210640 40 H 6.836566 5.136270 4.614046 4.607209 4.787269 41 H 4.017959 3.823911 2.724596 3.859939 3.813280 42 H 5.519587 6.129901 5.434732 6.172666 6.057262 43 H 4.997302 5.073674 4.697669 5.095514 5.347453 44 H 2.719171 1.091206 2.188448 2.810283 4.221224 45 H 3.299679 1.091393 2.176355 2.732478 4.175698 46 H 6.068382 4.220114 2.782949 2.168384 1.092501 47 H 6.834454 4.707091 3.511156 2.170166 1.092915 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719468 3.025738 2.501360 3.715891 1.402397 22 C 5.975358 4.403179 3.772243 2.451089 2.423362 23 C 6.322723 5.203292 4.267252 1.428735 2.798553 24 C 5.541117 4.942206 3.762442 2.451183 2.423804 25 C 4.158037 3.762394 2.485247 3.716610 1.401805 26 C 3.860727 6.240640 5.749270 10.281205 6.755868 27 C 4.868284 7.230037 6.544864 10.512410 7.360063 28 C 6.122625 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983916 8.545679 12.898014 9.538874 30 C 5.869155 8.214594 7.958941 12.719734 9.088216 31 C 4.527863 6.852914 6.606902 11.480081 7.760470 32 H 6.767797 7.946076 7.060188 8.903319 7.156328 33 H 5.721310 7.616535 7.214029 11.287439 8.078932 34 H 2.423584 4.171093 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699572 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825954 2.737575 2.728298 4.581546 2.162637 38 H 6.862971 5.066162 4.646268 2.673935 3.406737 39 H 6.183317 5.881616 4.632053 2.674487 3.407296 40 H 3.779747 4.033562 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893310 42 H 7.638030 10.050812 9.622254 13.915460 10.609270 43 H 6.515007 8.776605 8.662074 13.615031 9.866122 44 H 3.376887 5.133324 5.001530 9.872628 6.121889 45 H 2.554100 3.920888 3.531996 8.118971 4.475611 46 H 2.763860 4.791775 4.182564 8.565566 5.078198 47 H 2.689351 4.480399 4.393025 9.430161 5.579013 48 H 3.434340 5.703702 5.399248 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030068 9.070276 9.022089 7.912741 6.702716 27 C 8.693440 9.600057 9.352072 8.129120 7.045197 28 C 10.076201 10.982969 10.710594 9.465819 8.406486 29 C 10.839143 11.845560 11.699429 10.509312 9.368631 30 C 10.323096 11.429531 11.446312 10.350865 9.121078 31 C 8.969731 10.100070 10.178344 9.135313 7.873661 32 H 7.939424 8.388169 8.110530 7.338926 6.830606 33 H 9.098667 10.063177 10.119269 9.214151 8.156378 34 H 5.101237 5.995539 5.840263 4.722334 3.528214 35 H 6.800800 8.069987 8.397442 7.540838 6.166301 36 H 2.928288 4.248910 5.272148 5.287047 4.290778 37 H 1.085026 2.132653 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410114 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244312 9.036276 8.657042 7.382021 6.399423 42 H 11.916435 12.911804 12.736759 11.526068 10.407383 43 H 11.054645 12.213282 12.313023 11.263430 10.001006 44 H 7.088739 8.245825 8.555173 7.777005 6.541150 45 H 5.419286 6.517991 6.812328 6.091306 4.901646 46 H 6.433280 7.420266 7.299579 6.144518 4.914681 47 H 6.774040 7.930376 8.086414 7.124062 5.812624 48 H 7.826011 8.928278 8.927713 7.816123 6.534656 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617326 5.600751 6.418610 7.181800 7.195476 33 H 3.147760 3.670795 4.079392 4.070067 3.593718 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210505 37 H 8.335514 9.140119 10.509909 11.159232 10.518731 38 H 10.049700 10.625050 12.010172 12.843384 12.381247 39 H 8.134232 8.165508 9.447818 10.583779 10.567393 40 H 5.881450 6.107320 7.446152 8.457366 8.301833 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741539 3.991173 4.929690 4.985965 4.051048 45 H 3.459944 4.486565 5.711446 6.135307 5.431416 46 H 3.321362 3.651471 4.732549 5.438108 5.221120 47 H 4.004044 4.723081 5.635242 5.956355 5.402240 48 H 2.662849 3.187452 3.923814 4.232232 3.844712 31 32 33 34 35 31 C 0.000000 32 H 6.462604 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025300 4.971939 0.000000 35 H 2.829409 7.117598 4.766684 3.474742 0.000000 36 H 7.850813 8.751246 8.539608 5.213685 5.205115 37 H 9.141949 8.402637 9.278460 5.631303 6.814882 38 H 11.035724 9.148420 10.906045 7.020182 8.938941 39 H 9.429340 7.385108 9.487126 5.010249 8.078592 40 H 7.113829 6.458632 7.565384 2.740173 5.624259 41 H 3.368889 5.262740 4.234541 3.170632 4.520337 42 H 3.389604 7.961787 4.837045 6.929716 6.060441 43 H 2.135748 7.984910 4.096724 6.552636 4.572602 44 H 2.806356 5.153963 2.677137 3.641734 2.557118 45 H 4.104362 4.598877 3.786528 2.554964 3.024753 46 H 4.246108 7.405608 6.244723 2.639687 3.062175 47 H 4.424434 8.587071 6.821987 3.871227 2.512317 48 H 3.062598 7.870499 5.725127 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707955 2.456686 0.000000 39 H 6.301627 4.959074 4.305455 0.000000 40 H 4.763440 4.299929 4.958038 2.472621 0.000000 41 H 8.202913 8.801851 10.083035 7.316471 5.416405 42 H 11.087518 12.242362 13.914931 11.559018 9.475961 43 H 9.723343 11.167086 13.133769 11.532178 9.223497 44 H 6.024000 7.103796 9.055192 8.290362 6.096529 45 H 4.826041 5.525898 7.338707 6.660650 4.587057 46 H 5.803181 6.868333 8.444958 6.372337 4.037000 47 H 5.371101 6.958215 8.858556 7.544046 5.157580 48 H 6.700431 8.105754 9.917393 8.081616 5.697168 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985939 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490525 6.393284 6.056404 4.762144 4.403925 47 H 4.891524 6.870333 5.982148 4.904018 4.822613 48 H 3.550593 5.129141 4.542106 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9615175446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-54441.chk" B after Tr= -0.000051 -0.000009 0.000017 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3167 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3291 3008. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75133198 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000620 0.000000104 2 9 0.000000259 0.000001088 0.000000663 3 9 -0.000000364 0.000000522 -0.000000000 4 8 -0.000000151 0.000000035 -0.000000120 5 7 0.000000587 0.000000068 0.000000276 6 7 0.000000845 -0.000000732 0.000000345 7 7 0.000000592 -0.000000435 0.000000519 8 7 -0.000000239 -0.000000007 -0.000000001 9 7 -0.000000420 -0.000002029 -0.000001078 10 6 0.000000829 -0.000000670 0.000000379 11 6 0.000001014 0.000000072 0.000000493 12 6 0.000000326 0.000000073 0.000000427 13 6 0.000000072 0.000000264 0.000000181 14 6 -0.000000129 0.000000733 0.000000173 15 6 -0.000000498 0.000000716 -0.000000090 16 6 -0.000000121 0.000000377 -0.000000137 17 6 0.000000087 0.000000103 -0.000000057 18 6 -0.000000151 -0.000000221 0.000000082 19 6 -0.000000243 -0.000001838 -0.000000817 20 6 -0.000000268 -0.000000498 -0.000000304 21 6 -0.000000090 -0.000000706 -0.000000498 22 6 -0.000000234 -0.000001036 -0.000000526 23 6 -0.000000460 -0.000001220 -0.000000817 24 6 -0.000000468 -0.000001135 -0.000000946 25 6 -0.000000399 -0.000000779 -0.000000480 26 6 -0.000000010 0.000000581 0.000000327 27 6 -0.000000057 0.000000420 -0.000000024 28 6 -0.000000111 0.000000615 0.000000115 29 6 -0.000000065 0.000001008 0.000000402 30 6 0.000000196 0.000001124 0.000000427 31 6 0.000000151 0.000000936 0.000000428 32 1 0.000000882 -0.000001013 0.000000270 33 1 0.000000831 0.000000181 0.000000763 34 1 -0.000000146 -0.000000115 -0.000000157 35 1 -0.000000027 0.000000844 0.000000324 36 1 0.000000030 0.000000120 0.000000032 37 1 0.000000066 -0.000000534 -0.000000195 38 1 -0.000000040 -0.000001237 -0.000000511 39 1 -0.000000579 -0.000001308 -0.000000895 40 1 -0.000000494 -0.000000606 -0.000000601 41 1 -0.000000228 0.000000145 -0.000000129 42 1 -0.000000036 0.000001134 0.000000429 43 1 0.000000255 0.000001383 0.000000742 44 1 0.000000550 0.000000434 0.000000521 45 1 0.000000444 0.000000024 0.000000406 46 1 -0.000000679 0.000000528 -0.000000297 47 1 -0.000000679 0.000000972 -0.000000114 48 1 -0.000000555 0.000001000 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000066 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= -6.73D-11 DEPred=-3.28D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00181 0.00286 0.00325 0.00410 0.00665 Eigenvalues --- 0.00814 0.00968 0.01138 0.01413 0.01636 Eigenvalues --- 0.01810 0.01930 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02192 0.02197 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02500 0.02559 0.03241 0.04668 0.04692 Eigenvalues --- 0.04891 0.05148 0.05478 0.05556 0.05597 Eigenvalues --- 0.05885 0.06033 0.06749 0.06910 0.07411 Eigenvalues --- 0.07467 0.08533 0.08582 0.09866 0.12776 Eigenvalues --- 0.15151 0.15574 0.15791 0.15863 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16091 0.16170 0.16944 0.18519 Eigenvalues --- 0.19019 0.19355 0.20821 0.22022 0.22167 Eigenvalues --- 0.22495 0.22954 0.23269 0.23439 0.23991 Eigenvalues --- 0.24429 0.24672 0.24853 0.24937 0.25015 Eigenvalues --- 0.25148 0.25309 0.25815 0.26166 0.27389 Eigenvalues --- 0.27825 0.29561 0.29781 0.30672 0.31479 Eigenvalues --- 0.32979 0.33678 0.34439 0.34506 0.34521 Eigenvalues --- 0.34611 0.34695 0.34797 0.35336 0.35419 Eigenvalues --- 0.35428 0.35469 0.35493 0.35496 0.35668 Eigenvalues --- 0.35822 0.35966 0.36100 0.36691 0.36971 Eigenvalues --- 0.40064 0.40286 0.41092 0.41986 0.42453 Eigenvalues --- 0.42998 0.44636 0.45510 0.46018 0.46751 Eigenvalues --- 0.46886 0.46966 0.47595 0.47781 0.48078 Eigenvalues --- 0.48347 0.49147 0.49475 0.50988 0.51608 Eigenvalues --- 0.52611 0.53969 0.54409 0.56560 0.59607 Eigenvalues --- 0.63217 0.67841 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-9.37724019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45696 0.54304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27800 -0.00000 0.00000 0.00000 0.00000 3.27800 R2 3.23721 0.00000 0.00000 0.00000 0.00000 3.23721 R3 2.55621 0.00000 0.00000 0.00000 0.00000 2.55621 R4 2.53795 -0.00000 -0.00000 -0.00000 -0.00000 2.53795 R5 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R6 1.84682 -0.00000 0.00000 -0.00000 0.00000 1.84682 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R9 2.73028 0.00000 0.00000 0.00000 0.00000 2.73028 R10 2.49599 0.00000 0.00000 -0.00000 0.00000 2.49599 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49724 -0.00000 -0.00000 -0.00000 -0.00000 2.49724 R13 2.46490 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-0.00000 0.00000 0.00000 0.00000 0.98940 D63 2.36322 -0.00000 -0.00001 -0.00000 -0.00001 2.36322 D64 -0.80572 -0.00000 -0.00000 -0.00000 -0.00000 -0.80572 D65 -1.77099 -0.00000 -0.00001 -0.00000 -0.00001 -1.77099 D66 1.34326 0.00000 -0.00000 -0.00000 -0.00000 1.34325 D67 0.30249 -0.00000 -0.00001 -0.00000 -0.00001 0.30249 D68 -2.86645 0.00000 -0.00000 -0.00000 -0.00000 -2.86645 D69 -0.01275 0.00000 -0.00000 0.00000 -0.00000 -0.01275 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10468 0.00000 -0.00000 0.00000 -0.00000 3.10468 D72 -0.02206 -0.00000 -0.00000 0.00000 -0.00000 -0.02206 D73 2.87565 -0.00000 -0.00003 0.00000 -0.00003 2.87561 D74 -0.26703 -0.00000 -0.00003 0.00000 -0.00003 -0.26706 D75 -0.28156 -0.00000 -0.00003 0.00000 -0.00003 -0.28159 D76 2.85895 -0.00000 -0.00003 0.00000 -0.00003 2.85892 D77 3.13075 0.00000 -0.00000 -0.00000 -0.00000 3.13075 D78 -0.02909 -0.00000 -0.00000 -0.00000 -0.00000 -0.02909 D79 -0.00977 0.00000 -0.00000 -0.00000 -0.00000 -0.00977 D80 3.11358 -0.00000 -0.00000 0.00000 -0.00000 3.11357 D81 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D82 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D83 0.00668 0.00000 0.00000 -0.00000 0.00000 0.00668 D84 3.13968 -0.00000 0.00000 -0.00000 0.00000 3.13968 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D87 -3.11739 0.00000 0.00000 -0.00000 0.00000 -3.11739 D88 0.01498 0.00000 0.00000 -0.00000 0.00000 0.01498 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00633 0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13182 0.00000 0.00000 -0.00000 0.00000 -3.13182 D93 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D94 0.00352 0.00000 0.00000 -0.00000 0.00000 0.00352 D95 -0.00362 0.00000 -0.00000 -0.00000 -0.00000 -0.00362 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D98 -3.13303 0.00000 -0.00000 0.00000 -0.00000 -3.13303 D99 3.13780 -0.00000 -0.00000 -0.00000 -0.00000 3.13780 D100 0.00485 0.00000 -0.00000 0.00000 -0.00000 0.00485 D101 -3.12673 0.00000 0.00000 -0.00000 0.00000 -3.12673 D102 0.01498 0.00000 0.00000 -0.00000 0.00000 0.01498 D103 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D105 -0.01176 -0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12689 -0.00000 0.00000 0.00000 0.00000 3.12689 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D110 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D111 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D112 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D116 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D120 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D121 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D122 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D123 -0.00395 -0.00000 -0.00000 -0.00000 -0.00000 -0.00395 D124 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.267233D-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) 1.7346 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7131 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3527 -DE/DX = 0.0 ! ! R4 R(3,28) 1.343 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4025 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3485 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3445 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4448 -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) 1.3215 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3044 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3775 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1625 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5523 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -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) 1.0935 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -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) 1.4287 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4024 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4018 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.402 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.401 -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) 1.386 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3857 -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) 89.6616 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3437 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6601 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9975 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.31 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4413 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.255 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2868 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1657 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5582 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2746 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4777 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9471 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.572 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.655 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7896 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.526 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5425 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5813 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5959 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8416 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3877 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2717 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2968 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6615 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3584 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5026 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.413 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9936 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4809 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0404 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3347 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2354 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3519 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6269 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6639 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6389 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.263 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5913 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8386 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5537 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4386 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6799 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8673 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0165 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.657 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3212 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1788 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.922 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8991 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8063 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2473 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9383 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7497 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2874 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9608 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9625 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0405 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9968 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7341 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9573 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3083 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8119 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3413 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.845 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3317 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6299 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0329 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0089 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5678 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4233 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5914 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9674 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4412 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1628 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3789 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4582 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3241 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4363 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2396 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3314 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6382 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0301 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9893 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0214 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0476 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6229 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3832 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3633 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.2994 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.2915 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.5712 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1409 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.2552 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1913 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5726 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.1021 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5166 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.4399 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.6276 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.736 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.2648 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.6676 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.5593 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0502 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5163 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0592 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6174 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1473 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5009 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4679 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0314 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7814 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9923 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1297 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.3779 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.5229 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.0766 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6752 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4239 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2703 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9778 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.077 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4004 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5424 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.8224 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6832 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.374 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.906 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.0083 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9511 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.7689 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6842 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8063 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.5609 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5612 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9826 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8953 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7117 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7458 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.468 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7681 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.266 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0522 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8683 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0976 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6886 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.4023 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1645 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4704 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9628 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3313 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2355 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7304 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8792 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.885 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2639 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7605 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3015 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1341 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.8038 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3786 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6667 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5599 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3947 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5564 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0488 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3829 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8905 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3547 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8264 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6134 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8583 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8365 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0334 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.363 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4402 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9894 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2017 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2076 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9953 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0041 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5092 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7828 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2777 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1484 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8585 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0216 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9715 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6738 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1576 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8231 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0082 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.951 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.037 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.056 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.956 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9668 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0324 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0211 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9797 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0089 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9539 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9903 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0469 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8103 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0238 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2261 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976555 6.695311 2 9 0 -1.994934 10.815069 2.800226 3 9 0 2.386813 9.360388 -0.036212 4 8 0 1.081046 8.426434 4.479428 5 7 0 1.111869 11.203955 5.090585 6 7 0 2.122267 10.931491 5.941124 7 7 0 2.691596 12.622661 4.552988 8 7 0 -0.489686 7.380889 6.490445 9 7 0 3.765486 4.212472 11.970504 10 6 0 3.042674 11.807019 5.579365 11 6 0 1.468330 12.209207 4.271939 12 6 0 -0.110362 10.433920 5.116122 13 6 0 -0.055275 9.193686 4.184159 14 6 0 -1.352878 8.342790 4.378983 15 6 0 -1.366046 7.118869 3.456117 16 6 0 -1.475982 7.894163 5.808427 17 6 0 -2.183961 7.277346 8.050471 18 6 0 -0.864675 7.031827 7.769175 19 6 0 2.980420 4.692548 11.260193 20 6 0 0.122897 6.437264 8.679399 21 6 0 -0.115398 6.360335 10.059258 22 6 0 0.815445 5.786708 10.908712 23 6 0 2.015190 5.282248 10.387341 24 6 0 2.268742 5.360334 9.011666 25 6 0 1.328117 5.933322 8.170927 26 6 0 0.068876 9.646685 2.734783 27 6 0 1.185273 9.289552 1.978180 28 6 0 1.299762 9.720079 0.665683 29 6 0 0.335896 10.505864 0.054363 30 6 0 -0.782590 10.869132 0.796866 31 6 0 -0.895176 10.438613 2.108430 32 1 0 3.999949 11.861940 6.080476 33 1 0 0.813937 12.605627 3.508045 34 1 0 0.898235 7.980073 5.329394 35 1 0 -2.211527 8.977209 4.142410 36 1 0 -2.733961 7.069977 8.957257 37 1 0 -1.029312 6.766981 10.479592 38 1 0 0.623708 5.734158 11.974954 39 1 0 3.197167 4.969760 8.608956 40 1 0 1.519008 5.987487 7.105005 41 1 0 1.958252 8.675594 2.423276 42 1 0 0.459435 10.823616 -0.974785 43 1 0 -1.569425 11.481989 0.371141 44 1 0 -0.941484 11.084463 4.839065 45 1 0 -0.251448 10.109611 6.148623 46 1 0 -0.485095 6.498897 3.638105 47 1 0 -2.260452 6.517004 3.635722 48 1 0 -1.365599 7.427201 2.407773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916184 0.000000 3 F 8.710039 5.418597 0.000000 4 O 4.634527 4.241103 4.792526 0.000000 5 N 5.441314 3.879330 5.595379 2.844131 0.000000 6 N 5.930891 5.179782 6.186025 3.081559 1.348539 7 N 7.626735 5.320068 5.638800 4.495286 2.190268 8 N 2.553705 5.260901 7.402022 2.757636 4.374977 9 N 9.342830 12.683482 13.136324 9.004438 10.161485 10 C 7.211361 5.838242 6.160427 4.060320 2.081009 11 C 6.590744 4.012949 5.245907 3.808203 1.344537 12 C 4.083930 3.010026 5.825367 2.419676 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437432 3.842867 15 C 3.712547 3.806256 5.595062 2.957220 5.049700 16 C 1.734643 4.224959 7.157570 2.930520 4.262275 17 C 1.713058 6.333741 9.519742 4.973231 5.919601 18 C 2.540648 6.346720 8.770316 4.068562 5.337436 19 C 8.183198 11.567646 12.237233 7.970464 9.162639 20 C 3.979691 7.629879 9.467410 4.744955 6.048056 21 C 4.695274 8.721861 10.824967 6.069164 7.046599 22 C 6.069270 9.946366 11.620317 6.955170 7.955189 23 C 6.759255 10.210657 11.199098 6.757364 7.996138 24 C 6.292596 9.301346 9.893355 5.599354 7.131699 25 C 4.977817 7.982390 8.956715 4.461369 6.108587 26 C 5.260835 2.372492 3.623977 2.357390 3.010437 27 C 6.418393 3.621696 2.346591 2.648033 3.654777 28 C 7.588154 4.075574 1.343024 4.033113 4.670862 29 C 7.835311 3.614989 2.350868 4.945754 5.143248 30 C 6.922377 2.342254 3.607692 4.795954 4.705009 31 C 5.602074 1.352690 4.066142 3.684555 3.675218 32 H 7.998597 6.913364 6.802488 4.783936 3.123112 33 H 6.772255 3.405417 5.056410 4.298905 2.134920 34 H 4.097113 4.775387 5.736800 0.977293 3.239766 35 H 2.843511 2.286066 6.225146 3.355290 4.111252 36 H 2.447739 7.244370 10.599566 6.036987 6.843342 37 H 4.419134 8.734535 11.356840 6.573383 7.301561 38 H 6.765951 10.809652 12.669894 7.977494 8.806333 39 H 7.118201 9.739964 9.730017 5.786153 7.456043 40 H 4.921985 7.361009 7.945221 3.610253 5.606709 41 H 6.555323 4.510779 2.588763 2.249296 3.771406 42 H 8.869011 4.502745 2.595523 5.990102 6.112205 43 H 7.364060 2.554662 4.507654 5.765366 5.435053 44 H 4.146958 2.310669 6.149660 3.359328 2.072149 45 H 3.494189 3.840465 6.765644 2.719345 2.043444 46 H 4.204444 4.648763 5.471435 2.622218 5.176636 47 H 3.462230 4.386561 6.570008 3.939972 5.954552 48 H 4.608819 3.468102 4.877589 3.358020 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441940 6.430433 0.000000 9 N 9.175990 11.265170 7.627345 0.000000 10 C 1.320821 1.357194 5.735701 9.952199 0.000000 11 C 2.201448 1.321481 5.662884 11.335457 2.085588 12 C 2.431633 3.599816 3.369518 10.035495 3.470106 13 C 3.293719 4.408992 2.965451 10.001893 4.286421 14 C 4.606332 5.891125 2.475607 10.044320 5.723870 15 C 5.734080 6.925265 3.169197 10.357342 6.776706 16 C 4.710665 6.426782 1.304369 8.888139 5.981736 17 C 6.028741 8.035909 2.305422 7.756032 7.344523 18 C 5.241276 7.365348 1.377538 6.858448 6.547145 19 C 8.243381 10.390222 6.482230 1.162473 9.104471 20 C 5.629716 7.866677 2.461139 5.389761 6.853435 21 C 6.546880 8.798577 3.730690 4.829848 7.727175 22 C 7.270041 9.520789 4.875024 3.508327 8.343059 23 C 7.189871 9.401003 5.085715 2.591208 8.169761 24 C 6.362976 8.532292 4.248308 3.508925 7.344345 25 C 5.530315 7.726306 2.867730 4.831033 6.645014 26 C 4.018429 4.363595 4.421631 11.335525 4.647813 27 C 4.390769 4.473059 5.177743 11.501338 4.770337 28 C 5.474880 5.047110 6.527005 12.814542 5.615811 29 C 6.166542 5.501616 7.202098 13.905513 6.288505 30 C 5.908086 5.408630 6.683597 13.778472 6.195528 31 C 4.902799 4.859101 5.358746 12.559741 5.424628 32 H 2.100200 2.150279 6.356470 9.657213 1.081898 33 H 3.230222 2.148906 6.155651 12.278840 3.145697 34 H 3.253204 5.037120 1.906144 8.155996 4.393930 35 H 5.082948 6.123602 3.320578 10.941044 6.138346 36 H 6.898644 8.925612 3.349417 7.712833 8.198734 37 H 6.919052 9.124625 4.072023 5.633687 8.123748 38 H 8.103397 10.335048 5.833627 3.490891 9.145196 39 H 6.619288 8.676023 4.888202 3.492345 7.480000 40 H 5.114852 7.205087 2.520735 5.645389 6.206133 41 H 4.182251 4.544535 4.920419 10.692760 4.576318 42 H 7.113821 6.226988 8.275437 14.906968 7.113163 43 H 6.704951 6.078263 7.445183 14.691915 6.964388 44 H 3.259526 3.955650 4.080152 10.965275 4.116267 45 H 2.520529 4.186045 2.760349 9.209034 3.749198 46 H 5.634725 6.959085 2.985595 9.629333 6.662568 47 H 6.634064 7.914746 3.468624 10.539990 7.738550 48 H 6.076992 6.932213 4.175833 11.318495 6.976724 11 12 13 14 15 11 C 0.000000 12 C 2.521222 0.000000 13 C 3.379711 1.552343 0.000000 14 C 4.787469 2.541662 1.563891 0.000000 15 C 5.883093 3.914322 2.559888 1.532917 0.000000 16 C 5.445124 2.965564 2.519010 1.503241 2.479220 17 C 7.206926 4.782695 4.811655 3.912249 4.669282 18 C 6.669246 4.379716 4.263930 3.667475 4.342974 19 C 10.374116 8.959123 8.918853 8.913629 9.256478 20 C 7.385879 5.359534 5.276057 4.929758 5.473957 21 C 8.379175 6.405366 6.522904 6.142232 6.763207 22 C 9.258591 7.483836 7.588495 7.339792 7.878752 23 C 9.256347 7.670948 7.620081 7.537318 7.927660 24 C 8.367361 6.824710 6.587902 6.593400 6.867914 25 C 7.389756 5.626405 5.332734 5.231836 5.558189 26 C 3.299673 2.514487 1.523586 2.534743 2.994858 27 C 3.723686 3.582587 2.532686 3.619728 3.661337 28 C 4.385117 4.722756 3.806953 4.766762 4.653960 29 C 4.687401 5.081902 4.350867 5.121834 5.093159 30 C 4.351847 4.392866 3.848358 4.420316 4.634275 31 C 3.660865 3.108402 2.562017 3.123680 3.613679 32 H 3.130574 4.456891 5.211568 6.628141 7.627442 33 H 1.081163 2.855968 3.585249 4.860598 5.904196 34 H 4.396453 2.661601 1.921874 2.470295 3.062320 35 H 4.899381 2.735875 2.167493 1.093495 2.153895 36 H 8.125462 5.740531 5.870942 4.948539 5.668874 37 H 8.625022 6.561838 6.816899 6.309145 7.040342 38 H 10.098321 8.346867 8.551364 8.271072 8.857038 39 H 8.614418 7.279882 6.928113 7.069152 7.210640 40 H 6.836566 5.136270 4.614046 4.607209 4.787269 41 H 4.017959 3.823911 2.724596 3.859939 3.813280 42 H 5.519587 6.129901 5.434732 6.172666 6.057262 43 H 4.997302 5.073674 4.697669 5.095514 5.347453 44 H 2.719171 1.091206 2.188448 2.810283 4.221224 45 H 3.299679 1.091393 2.176355 2.732478 4.175698 46 H 6.068382 4.220114 2.782949 2.168384 1.092501 47 H 6.834454 4.707091 3.511156 2.170166 1.092915 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227521 1.371103 0.000000 19 C 7.735089 6.607142 5.695980 0.000000 20 C 3.594641 2.534341 1.468779 4.227288 0.000000 21 C 4.719468 3.025738 2.501360 3.715891 1.402397 22 C 5.975358 4.403179 3.772243 2.451089 2.423362 23 C 6.322723 5.203292 4.267252 1.428735 2.798553 24 C 5.541117 4.942206 3.762442 2.451183 2.423804 25 C 4.158037 3.762394 2.485247 3.716610 1.401805 26 C 3.860727 6.240640 5.749270 10.281205 6.755868 27 C 4.868284 7.230037 6.544864 10.512410 7.360063 28 C 6.122625 8.522814 7.897537 11.846701 8.739652 29 C 6.573670 8.983916 8.545679 12.898014 9.538874 30 C 5.869155 8.214594 7.958941 12.719734 9.088216 31 C 4.527863 6.852914 6.606902 11.480081 7.760470 32 H 6.767797 7.946076 7.060188 8.903319 7.156328 33 H 5.721310 7.616535 7.214029 11.287439 8.078932 34 H 2.423584 4.171093 3.155876 7.093496 3.768811 35 H 2.118874 4.261834 4.330351 9.796808 5.699572 36 H 3.489545 1.080631 2.215225 6.603773 2.939246 37 H 4.825954 2.737575 2.728298 4.581546 2.162637 38 H 6.862971 5.066162 4.646268 2.673935 3.406737 39 H 6.183317 5.881616 4.632053 2.674487 3.407296 40 H 3.779747 4.033562 2.685835 4.591098 2.151776 41 H 4.885064 7.125893 6.264944 9.746824 6.893310 42 H 7.638030 10.050812 9.622254 13.915460 10.609270 43 H 6.515007 8.776605 8.662074 13.615031 9.866122 44 H 3.376887 5.133324 5.001530 9.872628 6.121889 45 H 2.554100 3.920888 3.531996 8.118971 4.475611 46 H 2.763860 4.791775 4.182564 8.565566 5.078198 47 H 2.689351 4.480399 4.393025 9.430161 5.579013 48 H 3.434340 5.703702 5.399248 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402032 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414927 2.789229 2.410075 1.385616 0.000000 26 C 8.030068 9.070276 9.022089 7.912741 6.702716 27 C 8.693440 9.600057 9.352072 8.129120 7.045197 28 C 10.076201 10.982969 10.710594 9.465819 8.406486 29 C 10.839143 11.845560 11.699429 10.509312 9.368631 30 C 10.323096 11.429531 11.446312 10.350865 9.121078 31 C 8.969731 10.100070 10.178344 9.135313 7.873661 32 H 7.939424 8.388169 8.110530 7.338926 6.830606 33 H 9.098667 10.063177 10.119269 9.214151 8.156378 34 H 5.101237 5.995539 5.840263 4.722334 3.528214 35 H 6.800800 8.069987 8.397442 7.540838 6.166301 36 H 2.928288 4.248910 5.272148 5.287047 4.290778 37 H 1.085026 2.132653 3.388501 3.874355 3.403292 38 H 2.146687 1.084618 2.158926 3.409833 3.873820 39 H 3.874295 3.410114 2.158095 1.084757 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084233 41 H 8.244312 9.036276 8.657042 7.382021 6.399423 42 H 11.916435 12.911804 12.736759 11.526068 10.407383 43 H 11.054645 12.213282 12.313023 11.263430 10.001006 44 H 7.088739 8.245825 8.555173 7.777005 6.541150 45 H 5.419286 6.517991 6.812328 6.091306 4.901646 46 H 6.433280 7.420266 7.299579 6.144518 4.914681 47 H 6.774040 7.930376 8.086414 7.124062 5.812624 48 H 7.826011 8.928278 8.927713 7.816123 6.534656 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408659 1.386040 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786226 2.381957 1.390786 0.000000 31 C 1.396018 2.380247 2.723153 2.395674 1.384999 32 H 5.617326 5.600751 6.418610 7.181800 7.195476 33 H 3.147760 3.670795 4.079392 4.070067 3.593718 34 H 3.193343 3.609400 4.993901 5.875526 5.631665 35 H 2.762218 4.039765 4.996862 5.053541 4.100475 36 H 7.294827 8.306289 9.593965 10.024513 9.210505 37 H 8.335514 9.140119 10.509909 11.159232 10.518731 38 H 10.049700 10.625050 12.010172 12.843384 12.381247 39 H 8.134232 8.165508 9.447818 10.583779 10.567393 40 H 5.881450 6.107320 7.446152 8.457366 8.301833 41 H 2.147043 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405905 2.148273 1.084147 2.164127 43 H 3.411624 3.870105 3.379840 2.164120 1.084411 44 H 2.741539 3.991173 4.929690 4.985965 4.051048 45 H 3.459944 4.486565 5.711446 6.135307 5.431416 46 H 3.321362 3.651471 4.732549 5.438108 5.221120 47 H 4.004044 4.723081 5.635242 5.956355 5.402240 48 H 2.662849 3.187452 3.923814 4.232232 3.844712 31 32 33 34 35 31 C 0.000000 32 H 6.462604 0.000000 33 H 3.094502 4.161867 0.000000 34 H 4.431180 5.025300 4.971939 0.000000 35 H 2.829409 7.117598 4.766684 3.474742 0.000000 36 H 7.850813 8.751246 8.539608 5.213685 5.205115 37 H 9.141949 8.402637 9.278460 5.631303 6.814882 38 H 11.035724 9.148420 10.906045 7.020182 8.938941 39 H 9.429340 7.385108 9.487126 5.010249 8.078592 40 H 7.113829 6.458632 7.565384 2.740173 5.624259 41 H 3.368889 5.262740 4.234541 3.170632 4.520337 42 H 3.389604 7.961787 4.837045 6.929716 6.060441 43 H 2.135748 7.984910 4.096724 6.552636 4.572602 44 H 2.806356 5.153963 2.677137 3.641734 2.557118 45 H 4.104362 4.598877 3.786528 2.554964 3.024753 46 H 4.246108 7.405608 6.244723 2.639687 3.062175 47 H 4.424434 8.587071 6.821987 3.871227 2.512317 48 H 3.062598 7.870499 5.725127 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707955 2.456686 0.000000 39 H 6.301627 4.959074 4.305455 0.000000 40 H 4.763440 4.299929 4.958038 2.472621 0.000000 41 H 8.202913 8.801851 10.083035 7.316471 5.416405 42 H 11.087518 12.242362 13.914931 11.559018 9.475961 43 H 9.723343 11.167086 13.133769 11.532178 9.223497 44 H 6.024000 7.103796 9.055192 8.290362 6.096529 45 H 4.826041 5.525898 7.338707 6.660650 4.587057 46 H 5.803181 6.868333 8.444958 6.372337 4.037000 47 H 5.371101 6.958215 8.858556 7.544046 5.157580 48 H 6.700431 8.105754 9.917393 8.081616 5.697168 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985939 4.529314 0.000000 45 H 4.562607 7.194310 6.082745 1.772407 0.000000 46 H 3.490525 6.393284 6.056404 4.762144 4.403925 47 H 4.891524 6.870333 5.982148 4.904018 4.822613 48 H 3.550593 5.129141 4.542106 4.412099 4.736098 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303433 0.0724286 0.0656455 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09232 -24.81222 -24.80015 -19.22895 -14.49540 Alpha occ. eigenvalues -- -14.42668 -14.42623 -14.41004 -14.39560 -10.33301 Alpha occ. eigenvalues -- -10.32869 -10.32558 -10.32514 -10.30265 -10.29608 Alpha occ. eigenvalues -- -10.29097 -10.29019 -10.28664 -10.28498 -10.28196 Alpha occ. eigenvalues -- -10.27820 -10.27156 -10.27048 -10.26868 -10.26824 Alpha occ. eigenvalues -- -10.26147 -10.25997 -10.25890 -10.25778 -10.25458 Alpha occ. eigenvalues -- -10.23270 -8.06090 -5.99786 -5.99419 -5.99160 Alpha occ. eigenvalues -- -1.26869 -1.25987 -1.11825 -1.07081 -1.01885 Alpha occ. eigenvalues -- -0.94396 -0.93757 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34 H -0.000000 0.000050 0.002398 0.000130 -0.000051 -0.000036 35 H 0.000003 0.000820 0.000164 0.004765 -0.003260 -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 0.000061 0.000003 -0.000011 42 H -0.004817 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507371 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.517343 -0.019777 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019777 0.511519 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.541678 -0.026438 -0.025043 47 H -0.000000 -0.000001 -0.000003 -0.026438 0.543413 -0.025489 48 H -0.000001 -0.000006 -0.000003 -0.025043 -0.025489 0.539649 Mulliken charges: 1 1 S 0.351495 2 F -0.299788 3 F -0.304038 4 O -0.594816 5 N -0.291082 6 N -0.289936 7 N -0.524250 8 N -0.536383 9 N -0.532438 10 C 0.181296 11 C 0.274299 12 C -0.110343 13 C 0.236236 14 C -0.178065 15 C -0.379355 16 C 0.060048 17 C -0.399701 18 C 0.270374 19 C 0.281063 20 C 0.054868 21 C -0.154792 22 C -0.115081 23 C 0.030135 24 C -0.111189 25 C -0.144859 26 C -0.051495 27 C -0.185929 28 C 0.355037 29 C -0.188346 30 C -0.184372 31 C 0.334683 32 H 0.164428 33 H 0.188977 34 H 0.355799 35 H 0.174176 36 H 0.211874 37 H 0.165815 38 H 0.177876 39 H 0.177271 40 H 0.171268 41 H 0.178270 42 H 0.174366 43 H 0.177068 44 H 0.183179 45 H 0.184362 46 H 0.154235 47 H 0.153294 48 H 0.154466 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.351495 2 F -0.299788 3 F -0.304038 4 O -0.239017 5 N -0.291082 6 N -0.289936 7 N -0.524250 8 N -0.536383 9 N -0.532438 10 C 0.345724 11 C 0.463276 12 C 0.257197 13 C 0.236236 14 C -0.003889 15 C 0.082639 16 C 0.060048 17 C -0.187827 18 C 0.270374 19 C 0.281063 20 C 0.054868 21 C 0.011023 22 C 0.062795 23 C 0.030135 24 C 0.066083 25 C 0.026409 26 C -0.051495 27 C -0.007659 28 C 0.355037 29 C -0.013981 30 C -0.007304 31 C 0.334683 Electronic spatial extent (au): = 99906.8247 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4176 Y= 0.6872 Z= -3.0179 Tot= 11.8297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1392 YY= -193.7074 ZZ= -227.7510 XY= -93.6716 XZ= -86.3894 YZ= -6.3593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3934 YY= 12.8251 ZZ= -21.2184 XY= -93.6716 XZ= -86.3894 YZ= -6.3593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.4201 YYY= -5049.6320 ZZZ= -3822.9436 XYY= -972.9287 XXY= -1652.1638 XXZ= -1193.4127 XZZ= -958.2687 YZZ= -1525.4997 YYZ= -1193.1222 XYZ= -543.7910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4026.8178 YYYY= -92662.7564 ZZZZ= -57666.4189 XXXY= -2139.7021 XXXZ= -2741.9894 YYYX= -11389.0466 YYYZ= -26973.9019 ZZZX= -11908.3528 ZZZY= -23458.6674 XXYY= -15876.5415 XXZZ= -10691.3266 YYZZ= -21354.3112 XXYZ= -8315.6382 YYXZ= -4849.2180 ZZXY= -5204.6201 N-N= 3.122961517545D+03 E-N=-1.044554432802D+04 KE= 1.781205888988D+03 PICNIC: A SNACK IN THE GRASS. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jan 8 00:46:40 2024. Job cpu time: 1 days 17 hours 50 minutes 40.4 seconds. Elapsed time: 0 days 10 hours 28 minutes 59.5 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1